Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8604. 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 16-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investiga tion\option 2 away from rest of molecule IRC TS 1-2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.39799 0.37215 -0.78897 O -2.75918 0.48597 -0.3668 O -0.65228 -0.83834 -1.16836 C 1.05182 0.91376 0.35974 C 1.55997 -0.37653 -0.17969 H -0.62271 1.76251 1.49575 C -0.20517 0.82189 1.13145 C 0.67961 -1.55406 0.0529 C -0.1215 -1.59867 1.18615 C -0.57185 -0.37571 1.72975 H 0.88443 -2.45339 -0.5308 H -0.51523 -2.53904 1.55878 H -1.30585 -0.3876 2.53814 C 2.73079 -0.51414 -0.81646 H 3.08727 -1.45509 -1.21109 H 3.41772 0.30331 -0.98626 C 1.67651 2.08653 0.17613 H 1.31513 3.02142 0.57644 H 2.59766 2.19393 -0.37599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.397992 0.372153 -0.788970 2 8 0 -2.759178 0.485969 -0.366801 3 8 0 -0.652277 -0.838339 -1.168357 4 6 0 1.051819 0.913762 0.359735 5 6 0 1.559966 -0.376526 -0.179686 6 1 0 -0.622712 1.762514 1.495746 7 6 0 -0.205169 0.821885 1.131453 8 6 0 0.679613 -1.554058 0.052901 9 6 0 -0.121498 -1.598666 1.186150 10 6 0 -0.571846 -0.375709 1.729751 11 1 0 0.884427 -2.453391 -0.530803 12 1 0 -0.515233 -2.539038 1.558778 13 1 0 -1.305852 -0.387600 2.538135 14 6 0 2.730793 -0.514142 -0.816457 15 1 0 3.087272 -1.455092 -1.211089 16 1 0 3.417723 0.303312 -0.986264 17 6 0 1.676505 2.086532 0.176125 18 1 0 1.315134 3.021421 0.576436 19 1 0 2.597660 2.193925 -0.375988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429688 0.000000 3 O 1.471501 2.614444 0.000000 4 C 2.759427 3.903147 2.882510 0.000000 5 C 3.111473 4.408391 2.466731 1.487962 0.000000 6 H 2.784617 3.108558 3.723272 2.194301 3.485204 7 C 2.305018 2.980028 2.871476 1.477839 2.504192 8 C 2.955584 4.020341 1.943619 2.514522 1.488523 9 C 3.068332 3.703338 2.530519 2.893429 2.487259 10 C 2.754228 3.149991 2.935903 2.485149 2.861918 11 H 3.641399 4.684292 2.318691 3.486947 2.212014 12 H 3.842684 4.230108 3.216897 3.976831 3.464847 13 H 3.413992 3.363619 3.790568 3.463753 3.949631 14 C 4.222930 5.598410 3.416738 2.498258 1.339870 15 H 4.861543 6.217839 3.790308 3.496001 2.135360 16 H 4.820246 6.210572 4.231008 2.789599 2.136354 17 C 3.650073 4.746773 3.973126 1.341393 2.491353 18 H 4.030385 4.890627 4.670413 2.135069 3.489657 19 H 4.410742 5.622536 4.514927 2.137693 2.778950 6 7 8 9 10 6 H 0.000000 7 C 1.091712 0.000000 8 C 3.844152 2.755217 0.000000 9 C 3.412418 2.422614 1.388532 0.000000 10 C 2.151591 1.388036 2.401350 1.412069 0.000000 11 H 4.914491 3.831155 1.091540 2.165726 3.398176 12 H 4.303356 3.402139 2.159979 1.085439 2.170813 13 H 2.485205 2.157107 3.388080 2.167311 1.091967 14 C 4.666416 3.768182 2.458566 3.649958 4.172501 15 H 5.607488 4.638135 2.721082 4.007939 4.816924 16 H 4.961326 4.228355 3.467987 4.567602 4.873856 17 C 2.670728 2.460220 3.776622 4.222991 3.678514 18 H 2.487011 2.730810 4.648977 4.876563 4.053557 19 H 3.749707 3.465649 4.232048 4.921163 4.591615 11 12 13 14 15 11 H 0.000000 12 H 2.516492 0.000000 13 H 4.299209 2.492570 0.000000 14 C 2.692834 4.503180 5.250124 0.000000 15 H 2.512353 4.671739 5.873309 1.080832 0.000000 16 H 3.771531 5.479447 5.933878 1.081174 1.803255 17 C 4.662407 5.302013 4.538158 2.976617 4.056812 18 H 5.602236 5.935819 4.726442 4.055175 5.135649 19 H 4.955470 5.986181 5.513056 2.746883 3.775240 16 17 18 19 16 H 0.000000 17 C 2.750066 0.000000 18 H 3.775053 1.079285 0.000000 19 H 2.149269 1.079300 1.799093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5588766 0.9422310 0.8590289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7650717032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062028687E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.26D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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 -- -1.17074 -1.10936 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85086 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09706 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26995 0.28008 Alpha virt. eigenvalues -- 0.28577 0.29137 0.32244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.810122 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.628700 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.624157 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900552 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.008081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.828590 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.349730 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.877096 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.353813 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.996804 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854866 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827414 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 H 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 0.853441 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327594 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841808 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839669 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.400785 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838675 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.838103 Mulliken charges: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 6 H 0.171410 7 C -0.349730 8 C 0.122904 9 C -0.353813 10 C 0.003196 11 H 0.145134 12 H 0.172586 13 H 0.146559 14 C -0.327594 15 H 0.158192 16 H 0.160331 17 C -0.400785 18 H 0.161325 19 H 0.161897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 7 C -0.178321 8 C 0.268038 9 C -0.181227 10 C 0.149754 14 C -0.009071 17 C -0.077563 APT charges: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 6 H 0.171410 7 C -0.349730 8 C 0.122904 9 C -0.353813 10 C 0.003196 11 H 0.145134 12 H 0.172586 13 H 0.146559 14 C -0.327594 15 H 0.158192 16 H 0.160331 17 C -0.400785 18 H 0.161325 19 H 0.161897 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.189878 2 O -0.628700 3 O -0.624157 4 C 0.099448 5 C -0.008081 7 C -0.178321 8 C 0.268038 9 C -0.181227 10 C 0.149754 14 C -0.009071 17 C -0.077563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4724 Y= 0.3397 Z= 0.0814 Tot= 2.4970 N-N= 3.477650717032D+02 E-N=-6.237577733071D+02 KE=-3.449014754472D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.252 -15.569 98.085 -20.916 3.371 65.976 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001205 0.000009744 0.000008858 2 8 -0.000000393 0.000002768 0.000001018 3 8 0.000002673 -0.000020604 0.000005662 4 6 -0.000002476 0.000001299 0.000001875 5 6 0.000009614 0.000003903 0.000001252 6 1 -0.000001168 -0.000000490 0.000000029 7 6 0.000000879 0.000006167 -0.000006420 8 6 0.000003666 0.000000736 -0.000008987 9 6 -0.000014392 0.000007179 -0.000001142 10 6 -0.000000848 -0.000011456 -0.000001643 11 1 -0.000000739 -0.000000554 0.000000172 12 1 0.000000117 0.000000028 0.000000403 13 1 0.000001070 -0.000000390 0.000000410 14 6 0.000001342 -0.000000515 -0.000000967 15 1 0.000000012 0.000000447 0.000000143 16 1 -0.000000019 -0.000000024 -0.000000477 17 6 -0.000000755 0.000001246 -0.000000162 18 1 0.000000072 0.000000323 0.000000107 19 1 0.000000142 0.000000192 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020604 RMS 0.000004862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3033 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 16 0 -1.341454 0.376975 -0.765245 2 8 0 -2.706175 0.486547 -0.347998 3 8 0 -0.586270 -0.844320 -1.136147 4 6 0 1.103212 0.917440 0.376781 5 6 0 1.611226 -0.372336 -0.163798 6 1 0 -0.576585 1.762845 1.506305 7 6 0 -0.163537 0.823927 1.132496 8 6 0 0.713019 -1.542247 0.051218 9 6 0 -0.073034 -1.593122 1.205947 10 6 0 -0.519766 -0.377517 1.746990 11 1 0 0.921548 -2.445665 -0.525740 12 1 0 -0.450369 -2.538182 1.582864 13 1 0 -1.244012 -0.382108 2.564283 14 6 0 2.782991 -0.512636 -0.797342 15 1 0 3.137361 -1.453222 -1.194774 16 1 0 3.473712 0.303230 -0.961082 17 6 0 1.729083 2.089656 0.195031 18 1 0 1.366624 3.024639 0.594012 19 1 0 2.652199 2.196701 -0.353615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.431281 0.000000 3 O 1.483048 2.624192 0.000000 4 C 2.751857 3.901590 2.871776 0.000000 5 C 3.105080 4.405855 2.448922 1.487894 0.000000 6 H 2.768682 3.098795 3.712136 2.193684 3.483498 7 C 2.277867 2.961536 2.847542 1.478006 2.502240 8 C 2.927607 3.995781 1.893433 2.511634 1.490536 9 C 3.061987 3.697729 2.511876 2.893785 2.490632 10 C 2.748774 3.148963 2.921440 2.487659 2.862213 11 H 3.625719 4.667958 2.282634 3.486836 2.214802 12 H 3.847829 4.238617 3.206347 3.976126 3.462931 13 H 3.416352 3.372516 3.786747 3.461712 3.949039 14 C 4.219417 5.597430 3.402458 2.499068 1.339439 15 H 4.857355 6.215034 3.773542 3.496797 2.135489 16 H 4.819711 6.212929 4.222674 2.790413 2.135628 17 C 3.644668 4.747247 3.967507 1.341207 2.490794 18 H 4.023853 4.890500 4.666486 2.134681 3.489061 19 H 4.407959 5.624663 4.510858 2.137603 2.778418 6 7 8 9 10 6 H 0.000000 7 C 1.091745 0.000000 8 C 3.834578 2.745231 0.000000 9 C 3.406801 2.419858 1.397808 0.000000 10 C 2.154602 1.395698 2.398333 1.403564 0.000000 11 H 4.907664 3.823270 1.092030 2.171351 3.394102 12 H 4.303560 3.404245 2.165941 1.085167 2.168001 13 H 2.483063 2.161472 3.389896 2.163983 1.092026 14 C 4.665978 3.767320 2.462709 3.652054 4.171342 15 H 5.606452 4.636542 2.727243 4.011193 4.815153 16 H 4.962195 4.228921 3.471594 4.568541 4.872878 17 C 2.672517 2.462299 3.774094 4.222846 3.681418 18 H 2.490073 2.733951 4.645242 4.875530 4.057400 19 H 3.751343 3.467189 4.231316 4.921573 4.593529 11 12 13 14 15 11 H 0.000000 12 H 2.517326 0.000000 13 H 4.300717 2.498341 0.000000 14 C 2.697284 4.496981 5.247315 0.000000 15 H 2.518407 4.665213 5.871475 1.080848 0.000000 16 H 3.776173 5.472083 5.929149 1.081454 1.803571 17 C 4.662698 5.300281 4.534563 2.977826 4.057929 18 H 5.601443 5.935004 4.722638 4.056387 5.136780 19 H 4.957453 5.982892 5.508616 2.748546 3.776886 16 17 18 19 16 H 0.000000 17 C 2.751662 0.000000 18 H 3.776799 1.079239 0.000000 19 H 2.151542 1.079173 1.798940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5651169 0.9463430 0.8609422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1022270133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.098283 0.005082 0.033910 Rot= 1.000000 -0.000015 -0.000027 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.603934674859E-02 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.92D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.66D-04 Max=5.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.63D-06 Max=7.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.18D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.37D-07 Max=8.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.64D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.68D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001918739 0.001762242 0.003134418 2 8 0.000207749 -0.000488266 0.000275040 3 8 0.004093244 -0.002996545 0.003427392 4 6 -0.000048226 0.000190410 -0.000073110 5 6 0.000055547 0.000201433 -0.000285422 6 1 -0.000058729 -0.000044409 -0.000074456 7 6 -0.001960282 0.000172498 -0.003542620 8 6 -0.003626380 0.002011686 -0.004352029 9 6 -0.001009304 0.000640936 0.000829872 10 6 -0.000075944 -0.001372161 0.000055329 11 1 -0.000139794 0.000022802 -0.000134482 12 1 0.000272747 0.000022331 0.000087840 13 1 0.000230690 0.000058669 0.000107309 14 6 0.000006125 -0.000190672 0.000229365 15 1 -0.000027392 -0.000006151 -0.000015727 16 1 0.000044199 -0.000052559 0.000097394 17 6 0.000089533 0.000056485 0.000177845 18 1 -0.000006676 0.000009574 -0.000002887 19 1 0.000034153 0.000001697 0.000058928 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352029 RMS 0.001398876 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 = 0.000005732 at pt 43 Maximum DWI gradient std dev = 0.037720359 at pt 39 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 0.30320 # 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 16 0 -1.337566 0.379790 -0.759730 2 8 0 -2.705665 0.484817 -0.346881 3 8 0 -0.571657 -0.854586 -1.123257 4 6 0 1.103123 0.918233 0.376556 5 6 0 1.611291 -0.371050 -0.165024 6 1 0 -0.580395 1.760367 1.501382 7 6 0 -0.173455 0.823537 1.115651 8 6 0 0.694546 -1.532601 0.031098 9 6 0 -0.077075 -1.590108 1.208710 10 6 0 -0.519863 -0.382837 1.746865 11 1 0 0.910757 -2.442096 -0.534836 12 1 0 -0.435987 -2.540268 1.589575 13 1 0 -1.233166 -0.378862 2.573527 14 6 0 2.783316 -0.513555 -0.796417 15 1 0 3.135951 -1.453779 -1.196275 16 1 0 3.476972 0.301068 -0.955491 17 6 0 1.729622 2.090019 0.195776 18 1 0 1.366139 3.025108 0.593490 19 1 0 2.654155 2.196877 -0.350277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432889 0.000000 3 O 1.497482 2.636428 0.000000 4 C 2.745547 3.901036 2.863078 0.000000 5 C 3.100515 4.404735 2.432546 1.487882 0.000000 6 H 2.755346 3.091905 3.704968 2.192865 3.481859 7 C 2.251471 2.943776 2.826193 1.478134 2.500497 8 C 2.900367 3.971685 1.842691 2.508559 1.492678 9 C 3.056811 3.692515 2.494729 2.894326 2.494760 10 C 2.744678 3.148703 2.909094 2.490906 2.863088 11 H 3.615048 4.656249 2.250328 3.487040 2.217372 12 H 3.854714 4.248816 3.196778 3.975111 3.460560 13 H 3.420096 3.382747 3.785514 3.459391 3.948501 14 C 4.216762 5.597119 3.388062 2.499786 1.338883 15 H 4.854370 6.213220 3.756424 3.497517 2.135502 16 H 4.819159 6.215237 4.213677 2.791129 2.134794 17 C 3.639439 4.747938 3.963134 1.340994 2.490189 18 H 4.017329 4.890497 4.664150 2.134282 3.488457 19 H 4.404917 5.626618 4.507192 2.137502 2.777792 6 7 8 9 10 6 H 0.000000 7 C 1.091806 0.000000 8 C 3.825030 2.735154 0.000000 9 C 3.400687 2.417360 1.409069 0.000000 10 C 2.158067 1.404909 2.395956 1.393978 0.000000 11 H 4.902083 3.816278 1.092798 2.177532 3.390188 12 H 4.303963 3.407156 2.173097 1.084749 2.164782 13 H 2.480303 2.166599 3.392807 2.160183 1.091874 14 C 4.665314 3.766472 2.467022 3.655316 4.170894 15 H 5.605294 4.635012 2.733700 4.015728 4.813934 16 H 4.962661 4.229446 3.475283 4.570728 4.872899 17 C 2.673847 2.464112 3.771191 4.222975 3.685251 18 H 2.492556 2.736772 4.641125 4.874585 4.062188 19 H 3.752532 3.468485 4.230192 4.922531 4.596446 11 12 13 14 15 11 H 0.000000 12 H 2.517236 0.000000 13 H 4.302936 2.505062 0.000000 14 C 2.700773 4.490483 5.244692 0.000000 15 H 2.523047 4.658344 5.869927 1.080860 0.000000 16 H 3.779862 5.464595 5.924666 1.081700 1.803818 17 C 4.663089 5.298311 4.530693 2.978811 4.058826 18 H 5.600965 5.934076 4.718469 4.057384 5.137696 19 H 4.959190 5.979343 5.504028 2.749939 3.778244 16 17 18 19 16 H 0.000000 17 C 2.752997 0.000000 18 H 3.778274 1.079207 0.000000 19 H 2.153463 1.079053 1.798791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704321 0.9499229 0.8625274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3870277448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000148 0.000001 0.000104 Rot= 1.000000 -0.000001 -0.000039 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467906923814E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=1.39D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=7.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.79D-04 Max=4.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=3.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=6.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.40D-07 Max=9.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.76D-07 Max=1.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.87D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.87D-09 Max=8.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004505428 0.003896027 0.006882389 2 8 0.000340514 -0.001067545 0.000700137 3 8 0.009203651 -0.006739303 0.007706907 4 6 0.000000054 0.000370581 -0.000113056 5 6 0.000103076 0.000513177 -0.000548124 6 1 -0.000143435 -0.000107399 -0.000188104 7 6 -0.004561098 0.000004185 -0.007855655 8 6 -0.008478277 0.004535302 -0.009522346 9 6 -0.001950187 0.001226243 0.001448195 10 6 -0.000183599 -0.002531009 0.000165978 11 1 -0.000368970 0.000124865 -0.000307090 12 1 0.000607171 -0.000018263 0.000233595 13 1 0.000488787 0.000137368 0.000312499 14 6 0.000105570 -0.000402869 0.000454902 15 1 -0.000059534 -0.000015121 -0.000051114 16 1 0.000115570 -0.000097147 0.000212218 17 6 0.000214774 0.000143633 0.000363322 18 1 -0.000020429 0.000023550 -0.000019911 19 1 0.000080932 0.000003725 0.000125257 ------------------------------------------------------------------- Cartesian Forces: Max 0.009522346 RMS 0.003123534 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 = 0.000004624 at pt 69 Maximum DWI gradient std dev = 0.012280477 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30317 NET REACTION COORDINATE UP TO THIS POINT = 0.60636 # 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 16 0 -1.333918 0.382969 -0.754273 2 8 0 -2.705286 0.483143 -0.345675 3 8 0 -0.556874 -0.865549 -1.111049 4 6 0 1.103184 0.918950 0.376420 5 6 0 1.611547 -0.369883 -0.166038 6 1 0 -0.583899 1.757909 1.496823 7 6 0 -0.183270 0.823283 1.098896 8 6 0 0.676194 -1.522851 0.010881 9 6 0 -0.081135 -1.587277 1.211674 10 6 0 -0.520108 -0.388171 1.747103 11 1 0 0.901487 -2.438930 -0.542587 12 1 0 -0.420863 -2.542418 1.596372 13 1 0 -1.221754 -0.375327 2.583196 14 6 0 2.783642 -0.514401 -0.795518 15 1 0 3.134580 -1.454274 -1.197706 16 1 0 3.480057 0.298973 -0.950319 17 6 0 1.730111 2.090353 0.196501 18 1 0 1.365600 3.025601 0.592869 19 1 0 2.656028 2.197012 -0.347121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434447 0.000000 3 O 1.513236 2.649612 0.000000 4 C 2.739565 3.900743 2.855310 0.000000 5 C 3.096542 4.403973 2.416770 1.487880 0.000000 6 H 2.742339 3.085468 3.699224 2.192123 3.480315 7 C 2.225333 2.926269 2.806348 1.478542 2.499014 8 C 2.873702 3.947855 1.791991 2.505660 1.495166 9 C 3.052259 3.687567 2.478359 2.895071 2.499062 10 C 2.741136 3.148637 2.897978 2.494477 2.864332 11 H 3.606239 4.646084 2.219345 3.487207 2.219669 12 H 3.862265 4.259596 3.187557 3.973924 3.457845 13 H 3.424368 3.393542 3.785477 3.456928 3.947900 14 C 4.214413 5.596944 3.373708 2.500374 1.338258 15 H 4.851759 6.211568 3.739109 3.498090 2.135385 16 H 4.818697 6.217554 4.204611 2.791797 2.133962 17 C 3.634201 4.748667 3.959463 1.340744 2.489630 18 H 4.010698 4.890509 4.662648 2.133938 3.487943 19 H 4.401841 5.628592 4.503954 2.137353 2.777172 6 7 8 9 10 6 H 0.000000 7 C 1.091959 0.000000 8 C 3.815658 2.725216 0.000000 9 C 3.394754 2.415358 1.421127 0.000000 10 C 2.161566 1.414657 2.394391 1.384644 0.000000 11 H 4.896838 3.809619 1.093747 2.183641 3.386625 12 H 4.304568 3.410554 2.181017 1.084298 2.161793 13 H 2.477451 2.172157 3.396443 2.156597 1.091569 14 C 4.664606 3.765736 2.471555 3.658801 4.170805 15 H 5.604078 4.633549 2.740264 4.020401 4.813026 16 H 4.963137 4.230147 3.479166 4.573209 4.873353 17 C 2.675070 2.465930 3.768348 4.223287 3.689300 18 H 2.494939 2.739574 4.637069 4.873870 4.067184 19 H 3.753674 3.469828 4.229101 4.923693 4.599651 11 12 13 14 15 11 H 0.000000 12 H 2.516837 0.000000 13 H 4.305477 2.512276 0.000000 14 C 2.703755 4.483619 5.241969 0.000000 15 H 2.526942 4.651033 5.868304 1.080867 0.000000 16 H 3.783039 5.456768 5.920087 1.081913 1.804003 17 C 4.663398 5.296121 4.526522 2.979727 4.059646 18 H 5.600514 5.933069 4.714034 4.058334 5.138553 19 H 4.960704 5.975502 5.499171 2.751201 3.779470 16 17 18 19 16 H 0.000000 17 C 2.754369 0.000000 18 H 3.779796 1.079196 0.000000 19 H 2.155324 1.078992 1.798706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5752627 0.9532799 0.8639527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6501828600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000178 -0.000001 0.000122 Rot= 1.000000 0.000006 -0.000042 -0.000011 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.222581418359E-02 A.U. after 16 cycles NFock= 15 Conv=0.28D-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=1.39D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.67D-03 Max=6.55D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.73D-04 Max=4.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.56D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=8.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=1.69D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=3.72D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.34D-09 Max=8.45D-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 16 0.007041476 0.006676966 0.010830372 2 8 0.000379610 -0.001669431 0.001223825 3 8 0.014612561 -0.011177752 0.011727828 4 6 0.000109293 0.000521220 -0.000128091 5 6 0.000251611 0.000801675 -0.000716250 6 1 -0.000225734 -0.000165668 -0.000292610 7 6 -0.007319355 -0.000199444 -0.012381527 8 6 -0.013597543 0.007249855 -0.014915573 9 6 -0.002890996 0.001754206 0.002072570 10 6 -0.000349735 -0.003658889 0.000413628 11 1 -0.000532985 0.000201028 -0.000427558 12 1 0.000998190 -0.000071396 0.000393823 13 1 0.000786863 0.000236334 0.000561326 14 6 0.000232236 -0.000602484 0.000687799 15 1 -0.000091530 -0.000022437 -0.000084961 16 1 0.000183177 -0.000146125 0.000318507 17 6 0.000323910 0.000229077 0.000564499 18 1 -0.000037670 0.000039126 -0.000042027 19 1 0.000126619 0.000004138 0.000194417 ------------------------------------------------------------------- Cartesian Forces: Max 0.014915573 RMS 0.004945474 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 = 0.000002573 at pt 17 Maximum DWI gradient std dev = 0.006568921 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 0.90957 # 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 16 0 -1.330349 0.386475 -0.748788 2 8 0 -2.704970 0.481443 -0.344380 3 8 0 -0.542101 -0.877097 -1.099413 4 6 0 1.103349 0.919606 0.376272 5 6 0 1.611915 -0.368797 -0.166917 6 1 0 -0.587523 1.755445 1.492118 7 6 0 -0.193180 0.822982 1.082153 8 6 0 0.657831 -1.513029 -0.009236 9 6 0 -0.085031 -1.584736 1.214512 10 6 0 -0.520496 -0.393189 1.747636 11 1 0 0.893373 -2.435934 -0.549271 12 1 0 -0.404855 -2.544594 1.603202 13 1 0 -1.209591 -0.371448 2.593352 14 6 0 2.783986 -0.515214 -0.794594 15 1 0 3.133156 -1.454732 -1.199123 16 1 0 3.483120 0.296806 -0.945308 17 6 0 1.730546 2.090675 0.197266 18 1 0 1.364957 3.026163 0.592103 19 1 0 2.657955 2.197070 -0.343892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.436017 0.000000 3 O 1.529996 2.663402 0.000000 4 C 2.733656 3.900592 2.848384 0.000000 5 C 3.092884 4.403396 2.401604 1.487843 0.000000 6 H 2.729016 3.078861 3.694369 2.191526 3.478840 7 C 2.199099 2.908733 2.787695 1.479390 2.497776 8 C 2.847440 3.924113 1.741473 2.502961 1.498135 9 C 3.048121 3.682841 2.462502 2.895966 2.503294 10 C 2.737859 3.148561 2.887961 2.498188 2.865883 11 H 3.598714 4.636932 2.189341 3.487172 2.221610 12 H 3.870344 4.270890 3.178602 3.972495 3.454675 13 H 3.429129 3.404974 3.786520 3.454266 3.947149 14 C 4.212232 5.596843 3.359572 2.500835 1.337597 15 H 4.849302 6.209917 3.721709 3.498495 2.135153 16 H 4.818314 6.219940 4.195735 2.792447 2.133149 17 C 3.628828 4.749400 3.956509 1.340456 2.489117 18 H 4.003825 4.890491 4.661923 2.133683 3.487528 19 H 4.398723 5.630660 4.501296 2.137136 2.776543 6 7 8 9 10 6 H 0.000000 7 C 1.092275 0.000000 8 C 3.806296 2.715197 0.000000 9 C 3.389155 2.413777 1.433368 0.000000 10 C 2.164811 1.424455 2.393553 1.376095 0.000000 11 H 4.891623 3.802982 1.094930 2.189233 3.383433 12 H 4.305350 3.414215 2.189380 1.083834 2.159347 13 H 2.474542 2.177951 3.400578 2.153579 1.091127 14 C 4.663906 3.765165 2.476481 3.662191 4.171022 15 H 5.602808 4.632139 2.747083 4.024831 4.812425 16 H 4.963749 4.231151 3.483388 4.575666 4.874113 17 C 2.676278 2.467953 3.765640 4.223713 3.693293 18 H 2.497385 2.742617 4.633131 4.873423 4.072119 19 H 3.754875 3.471411 4.228158 4.924901 4.602877 11 12 13 14 15 11 H 0.000000 12 H 2.516018 0.000000 13 H 4.308206 2.520031 0.000000 14 C 2.706245 4.476217 5.239036 0.000000 15 H 2.530157 4.643097 5.866500 1.080859 0.000000 16 H 3.785696 5.448376 5.915252 1.082071 1.804101 17 C 4.663514 5.293610 4.521911 2.980635 4.060435 18 H 5.599967 5.931938 4.709252 4.059301 5.139401 19 H 4.961920 5.971211 5.493868 2.752363 3.780594 16 17 18 19 16 H 0.000000 17 C 2.755895 0.000000 18 H 3.781486 1.079208 0.000000 19 H 2.157221 1.079008 1.798701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5797529 0.9564957 0.8652582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.9001244297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000205 -0.000001 0.000135 Rot= 1.000000 0.000012 -0.000045 -0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127396335813E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-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=1.38D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.51D-04 Max=4.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.47D-06 Max=4.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.18D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.37D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=3.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.25D-09 Max=7.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.009326859 0.009625109 0.014486693 2 8 0.000438281 -0.002291953 0.001742697 3 8 0.019141510 -0.015413952 0.014769579 4 6 0.000208425 0.000623759 -0.000213016 5 6 0.000376672 0.001017641 -0.000833990 6 1 -0.000321681 -0.000215636 -0.000416570 7 6 -0.009862261 -0.000445319 -0.016384799 8 6 -0.018012889 0.009597815 -0.019438842 9 6 -0.003559408 0.002037447 0.002449623 10 6 -0.000559144 -0.004369370 0.000750016 11 1 -0.000628523 0.000262341 -0.000493681 12 1 0.001388372 -0.000114077 0.000528791 13 1 0.001088505 0.000343180 0.000803268 14 6 0.000352245 -0.000789179 0.000941025 15 1 -0.000126576 -0.000030420 -0.000115242 16 1 0.000249335 -0.000198605 0.000418058 17 6 0.000386382 0.000306249 0.000801610 18 1 -0.000059690 0.000055932 -0.000069793 19 1 0.000173586 -0.000000962 0.000274573 ------------------------------------------------------------------- Cartesian Forces: Max 0.019438842 RMS 0.006534338 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 = 0.000006739 at pt 27 Maximum DWI gradient std dev = 0.005463433 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 1.21278 # 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 16 0 -1.326718 0.390322 -0.743162 2 8 0 -2.704636 0.479621 -0.342992 3 8 0 -0.527523 -0.889141 -1.088334 4 6 0 1.103546 0.920214 0.376013 5 6 0 1.612297 -0.367765 -0.167736 6 1 0 -0.591655 1.752960 1.486758 7 6 0 -0.203379 0.822503 1.065273 8 6 0 0.639440 -1.503202 -0.029070 9 6 0 -0.088632 -1.582528 1.217016 10 6 0 -0.521006 -0.397680 1.748387 11 1 0 0.886147 -2.432948 -0.555125 12 1 0 -0.387780 -2.546741 1.610014 13 1 0 -1.196480 -0.367132 2.604034 14 6 0 2.784353 -0.516042 -0.793591 15 1 0 3.131585 -1.455195 -1.200570 16 1 0 3.486312 0.294430 -0.940169 17 6 0 1.730922 2.090994 0.198133 18 1 0 1.364159 3.026821 0.591155 19 1 0 2.660066 2.197016 -0.340305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437626 0.000000 3 O 1.547541 2.677474 0.000000 4 C 2.727549 3.900429 2.842263 0.000000 5 C 3.089275 4.402805 2.387082 1.487743 0.000000 6 H 2.714708 3.071492 3.689973 2.191102 3.477388 7 C 2.172351 2.890859 2.769985 1.480771 2.496744 8 C 2.821549 3.900382 1.691423 2.500485 1.501631 9 C 3.044223 3.678255 2.447049 2.896945 2.507259 10 C 2.734582 3.148296 2.878986 2.501884 2.867648 11 H 3.592073 4.628367 2.160119 3.486829 2.223139 12 H 3.878838 4.282630 3.169897 3.970716 3.450890 13 H 3.434301 3.417088 3.788612 3.451298 3.946130 14 C 4.210100 5.596730 3.345833 2.501182 1.336935 15 H 4.846815 6.208094 3.704333 3.498731 2.134827 16 H 4.818015 6.222440 4.187322 2.793119 2.132390 17 C 3.623187 4.750107 3.954336 1.340138 2.488660 18 H 3.996541 4.890393 4.661962 2.133541 3.487220 19 H 4.395553 5.632893 4.499403 2.136840 2.775914 6 7 8 9 10 6 H 0.000000 7 C 1.092775 0.000000 8 C 3.796829 2.704965 0.000000 9 C 3.383973 2.412544 1.445376 0.000000 10 C 2.167647 1.434008 2.393359 1.368637 0.000000 11 H 4.886206 3.796146 1.096370 2.194059 3.380616 12 H 4.306295 3.417975 2.197897 1.083348 2.157628 13 H 2.471621 2.183865 3.405069 2.151356 1.090564 14 C 4.663238 3.764787 2.481860 3.665239 4.171458 15 H 5.601473 4.630760 2.754179 4.028738 4.812079 16 H 4.964585 4.232550 3.488017 4.577843 4.875033 17 C 2.677533 2.470328 3.763137 4.224176 3.697021 18 H 2.500007 2.746084 4.629363 4.873233 4.076793 19 H 3.756199 3.473363 4.227458 4.926006 4.605898 11 12 13 14 15 11 H 0.000000 12 H 2.514690 0.000000 13 H 4.311058 2.528392 0.000000 14 C 2.708244 4.468051 5.235748 0.000000 15 H 2.532705 4.634305 5.864387 1.080838 0.000000 16 H 3.787837 5.439143 5.909956 1.082172 1.804114 17 C 4.663379 5.290642 4.516683 2.981589 4.061242 18 H 5.599244 5.930595 4.703985 4.060339 5.140286 19 H 4.962812 5.966266 5.487890 2.753470 3.781670 16 17 18 19 16 H 0.000000 17 C 2.757675 0.000000 18 H 3.783444 1.079237 0.000000 19 H 2.159248 1.079103 1.798769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5840234 0.9596473 0.8664794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1436950468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000231 0.000000 0.000146 Rot= 1.000000 0.000018 -0.000046 -0.000018 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558482354171E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=4.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=5.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=3.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.32D-07 Max=5.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=9.93D-08 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.06D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.43D-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 16 0.011263720 0.012268380 0.017453491 2 8 0.000588008 -0.002930754 0.002178678 3 8 0.021758428 -0.018591229 0.016274301 4 6 0.000222120 0.000672427 -0.000412701 5 6 0.000391667 0.001144506 -0.000929612 6 1 -0.000437724 -0.000250935 -0.000568735 7 6 -0.011906161 -0.000784209 -0.019340847 8 6 -0.020902371 0.011095576 -0.022153045 9 6 -0.003773825 0.002044163 0.002415293 10 6 -0.000745620 -0.004450742 0.001045897 11 1 -0.000656681 0.000306181 -0.000508606 12 1 0.001722902 -0.000133057 0.000614998 13 1 0.001357956 0.000444998 0.000996550 14 6 0.000446045 -0.000967479 0.001213604 15 1 -0.000164129 -0.000039944 -0.000139984 16 1 0.000311670 -0.000253371 0.000511889 17 6 0.000388488 0.000365792 0.001079880 18 1 -0.000086405 0.000072328 -0.000100973 19 1 0.000221913 -0.000012631 0.000369921 ------------------------------------------------------------------- Cartesian Forces: Max 0.022153045 RMS 0.007618120 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 = 0.000009402 at pt 28 Maximum DWI gradient std dev = 0.004710020 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.51600 # 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 16 0 -1.322878 0.394566 -0.737260 2 8 0 -2.704198 0.477558 -0.341495 3 8 0 -0.513405 -0.901604 -1.077899 4 6 0 1.103685 0.920788 0.375552 5 6 0 1.612601 -0.366767 -0.168558 6 1 0 -0.596669 1.750433 1.480241 7 6 0 -0.214084 0.821746 1.048000 8 6 0 0.621144 -1.493484 -0.048412 9 6 0 -0.091859 -1.580626 1.219076 10 6 0 -0.521598 -0.401543 1.749267 11 1 0 0.879654 -2.429914 -0.560312 12 1 0 -0.369385 -2.548779 1.616810 13 1 0 -1.182144 -0.362260 2.615306 14 6 0 2.784745 -0.516939 -0.792440 15 1 0 3.129774 -1.455712 -1.202085 16 1 0 3.489788 0.291708 -0.934602 17 6 0 1.731233 2.091319 0.199174 18 1 0 1.363137 3.027591 0.589986 19 1 0 2.662495 2.196817 -0.336027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439293 0.000000 3 O 1.565674 2.691459 0.000000 4 C 2.720931 3.900074 2.837008 0.000000 5 C 3.085464 4.401994 2.373364 1.487565 0.000000 6 H 2.698716 3.062778 3.685690 2.190856 3.475910 7 C 2.144542 2.872252 2.752994 1.482737 2.495868 8 C 2.796151 3.876700 1.642366 2.498259 1.505627 9 C 3.040402 3.673666 2.432050 2.897918 2.510810 10 C 2.731054 3.147673 2.871062 2.505433 2.869507 11 H 3.586103 4.620094 2.131723 3.486149 2.224243 12 H 3.887682 4.294767 3.161548 3.968444 3.446300 13 H 3.439810 3.429958 3.791816 3.447858 3.944683 14 C 4.207903 5.596505 3.332754 2.501446 1.336301 15 H 4.844140 6.205915 3.687169 3.498818 2.134430 16 H 4.817808 6.225092 4.179723 2.793874 2.131723 17 C 3.617108 4.750746 3.953088 1.339802 2.488269 18 H 3.988619 4.890146 4.662813 2.133522 3.487017 19 H 4.392300 5.635359 4.498548 2.136465 2.775299 6 7 8 9 10 6 H 0.000000 7 C 1.093463 0.000000 8 C 3.787195 2.694442 0.000000 9 C 3.379200 2.411555 1.456878 0.000000 10 C 2.170025 1.443183 2.393710 1.362357 0.000000 11 H 4.880439 3.788961 1.098075 2.198033 3.378158 12 H 4.307381 3.421711 2.206300 1.082836 2.156696 13 H 2.468729 2.189854 3.409826 2.150022 1.089902 14 C 4.662619 3.764608 2.487647 3.667762 4.171990 15 H 5.600055 4.629372 2.761451 4.031941 4.811889 16 H 4.965730 4.234420 3.493044 4.579537 4.875958 17 C 2.678893 2.473172 3.760905 4.224576 3.700324 18 H 2.502903 2.750118 4.625821 4.873236 4.081068 19 H 3.757691 3.475782 4.227074 4.926854 4.608511 11 12 13 14 15 11 H 0.000000 12 H 2.512784 0.000000 13 H 4.314018 2.537408 0.000000 14 C 2.709746 4.458856 5.231909 0.000000 15 H 2.534558 4.624400 5.861804 1.080809 0.000000 16 H 3.789475 5.428746 5.903937 1.082223 1.804060 17 C 4.662998 5.287040 4.510600 2.982649 4.062126 18 H 5.598330 5.928904 4.698027 4.061498 5.141258 19 H 4.963412 5.960415 5.480921 2.754584 3.782773 16 17 18 19 16 H 0.000000 17 C 2.759811 0.000000 18 H 3.785772 1.079275 0.000000 19 H 2.161514 1.079268 1.798894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5881803 0.9628071 0.8676469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.3861069179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000258 0.000002 0.000156 Rot= 1.000000 0.000025 -0.000046 -0.000022 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103403218882E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.35D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=5.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.92D-04 Max=4.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=4.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=9.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.04D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=1.04D-07 Max=7.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.89D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.68D-09 Max=3.07D-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 16 0.012764891 0.014331570 0.019486319 2 8 0.000861505 -0.003577123 0.002492882 3 8 0.021836516 -0.020157016 0.015913812 4 6 0.000090098 0.000673377 -0.000724781 5 6 0.000265669 0.001183152 -0.001010594 6 1 -0.000566907 -0.000267810 -0.000739599 7 6 -0.013271860 -0.001204031 -0.021024587 8 6 -0.021683336 0.011417240 -0.022552772 9 6 -0.003514528 0.001860104 0.002013665 10 6 -0.000840367 -0.003946895 0.001183534 11 1 -0.000619360 0.000323242 -0.000475917 12 1 0.001960568 -0.000120720 0.000645975 13 1 0.001568229 0.000531490 0.001111168 14 6 0.000503058 -0.001141523 0.001496374 15 1 -0.000200509 -0.000051624 -0.000155946 16 1 0.000365281 -0.000306906 0.000597434 17 6 0.000328675 0.000397108 0.001393876 18 1 -0.000116971 0.000085750 -0.000131176 19 1 0.000269348 -0.000029385 0.000480332 ------------------------------------------------------------------- Cartesian Forces: Max 0.022552772 RMS 0.008046904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010604 at pt 19 Maximum DWI gradient std dev = 0.004272341 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30320 NET REACTION COORDINATE UP TO THIS POINT = 1.81919 # 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 16 0 -1.318660 0.399335 -0.730911 2 8 0 -2.703549 0.475096 -0.339846 3 8 0 -0.500160 -0.914426 -1.068348 4 6 0 1.103642 0.921346 0.374786 5 6 0 1.612744 -0.365782 -0.169437 6 1 0 -0.602978 1.747836 1.472020 7 6 0 -0.225571 0.820619 1.029949 8 6 0 0.603241 -1.484080 -0.066984 9 6 0 -0.094650 -1.578952 1.220659 10 6 0 -0.522216 -0.404736 1.750170 11 1 0 0.873886 -2.426880 -0.564892 12 1 0 -0.349320 -2.550600 1.623674 13 1 0 -1.166179 -0.356649 2.627254 14 6 0 2.785165 -0.517976 -0.791055 15 1 0 3.127631 -1.456350 -1.203684 16 1 0 3.493709 0.288478 -0.928273 17 6 0 1.731464 2.091648 0.200490 18 1 0 1.361788 3.028486 0.588554 19 1 0 2.665404 2.196434 -0.330615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441037 0.000000 3 O 1.584227 2.704887 0.000000 4 C 2.713413 3.899300 2.832821 0.000000 5 C 3.081199 4.400739 2.360808 1.487300 0.000000 6 H 2.680217 3.052069 3.681261 2.190789 3.474361 7 C 2.114936 2.852385 2.736537 1.485326 2.495091 8 C 2.771598 3.853270 1.595220 2.496324 1.510028 9 C 3.036519 3.668876 2.417765 2.898775 2.513831 10 C 2.727016 3.146504 2.864318 2.508703 2.871318 11 H 3.580826 4.611958 2.104515 3.485169 2.224955 12 H 3.896897 4.307278 3.153855 3.965505 3.440694 13 H 3.445582 3.443688 3.796336 3.443685 3.942585 14 C 4.205527 5.596049 3.320756 2.501670 1.335718 15 H 4.841134 6.203173 3.670539 3.498790 2.133984 16 H 4.817691 6.227928 4.173439 2.794800 2.131178 17 C 3.610358 4.751267 3.953046 1.339458 2.487951 18 H 3.979727 4.889652 4.664626 2.133630 3.486916 19 H 4.388914 5.638151 4.499166 2.136010 2.774711 6 7 8 9 10 6 H 0.000000 7 C 1.094346 0.000000 8 C 3.777404 2.683623 0.000000 9 C 3.374774 2.410696 1.467678 0.000000 10 C 2.171971 1.451968 2.394512 1.357195 0.000000 11 H 4.874258 3.781346 1.100015 2.201189 3.376045 12 H 4.308584 3.425338 2.214309 1.082302 2.156531 13 H 2.465890 2.195924 3.414801 2.149583 1.089163 14 C 4.662073 3.764628 2.493677 3.669605 4.172460 15 H 5.598538 4.627923 2.768645 4.034298 4.811707 16 H 4.967291 4.236846 3.498369 4.580560 4.876707 17 C 2.680413 2.476591 3.759024 4.224777 3.703042 18 H 2.506169 2.754854 4.622594 4.873321 4.084831 19 H 3.759395 3.478756 4.227079 4.927260 4.610496 11 12 13 14 15 11 H 0.000000 12 H 2.510251 0.000000 13 H 4.317119 2.547126 0.000000 14 C 2.710729 4.448312 5.227234 0.000000 15 H 2.535617 4.613082 5.858517 1.080782 0.000000 16 H 3.790606 5.416796 5.896823 1.082235 1.803965 17 C 4.662440 5.282574 4.503296 2.983887 4.063160 18 H 5.597277 5.926683 4.691061 4.062845 5.142379 19 H 4.963815 5.953330 5.472499 2.755788 3.784010 16 17 18 19 16 H 0.000000 17 C 2.762433 0.000000 18 H 3.788601 1.079314 0.000000 19 H 2.164158 1.079489 1.799054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5923062 0.9660457 0.8687844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.6302055680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000290 0.000003 0.000169 Rot= 1.000000 0.000033 -0.000045 -0.000025 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.151195063695E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.04D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.63D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=3.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=8.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.06D-07 Max=5.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=9.57D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.92D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=2.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.013722821 0.015712607 0.020421874 2 8 0.001253402 -0.004218143 0.002680939 3 8 0.019181548 -0.019882119 0.013612985 4 6 -0.000219804 0.000638552 -0.001124283 5 6 0.000017396 0.001142340 -0.001070711 6 1 -0.000692968 -0.000264294 -0.000905571 7 6 -0.013848673 -0.001634441 -0.021394556 8 6 -0.020077346 0.010415282 -0.020559483 9 6 -0.002855477 0.001599717 0.001422657 10 6 -0.000795878 -0.003037038 0.001091805 11 1 -0.000519559 0.000302055 -0.000399870 12 1 0.002071481 -0.000074394 0.000629138 13 1 0.001698021 0.000594823 0.001127869 14 6 0.000520188 -0.001309071 0.001776673 15 1 -0.000229876 -0.000065689 -0.000157969 16 1 0.000403292 -0.000354114 0.000667235 17 6 0.000209882 0.000389280 0.001734296 18 1 -0.000150220 0.000093296 -0.000155056 19 1 0.000311770 -0.000048648 0.000602027 ------------------------------------------------------------------- Cartesian Forces: Max 0.021394556 RMS 0.007793983 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= -0.0014140036 Current lowest Hessian eigenvalue = 0.0001625964 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010722 at pt 19 Maximum DWI gradient std dev = 0.004579534 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 2.12233 # 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 16 0 -1.313859 0.404868 -0.723905 2 8 0 -2.702545 0.471987 -0.337964 3 8 0 -0.488474 -0.927540 -1.060156 4 6 0 1.103232 0.921909 0.373554 5 6 0 1.612629 -0.364790 -0.170434 6 1 0 -0.611095 1.745144 1.461432 7 6 0 -0.238189 0.819026 1.010609 8 6 0 0.586309 -1.475364 -0.084331 9 6 0 -0.096899 -1.577398 1.221795 10 6 0 -0.522776 -0.407219 1.750951 11 1 0 0.869014 -2.424035 -0.568799 12 1 0 -0.327153 -2.552029 1.630821 13 1 0 -1.148039 -0.350020 2.639944 14 6 0 2.785621 -0.519247 -0.789300 15 1 0 3.125052 -1.457209 -1.205330 16 1 0 3.498267 0.284522 -0.920783 17 6 0 1.731576 2.091974 0.202242 18 1 0 1.359941 3.029517 0.586810 19 1 0 2.669018 2.195810 -0.323399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442881 0.000000 3 O 1.603009 2.717048 0.000000 4 C 2.704455 3.897772 2.830109 0.000000 5 C 3.076204 4.398749 2.350091 1.486944 0.000000 6 H 2.658179 3.038573 3.676505 2.190915 3.472716 7 C 2.082578 2.830572 2.720516 1.488567 2.494356 8 C 2.748629 3.830544 1.551613 2.494752 1.514636 9 C 3.032510 3.663634 2.404775 2.899372 2.516188 10 C 2.722170 3.144513 2.859062 2.511515 2.872887 11 H 3.576546 4.603940 2.079351 3.483996 2.225342 12 H 3.906605 4.320101 3.147435 3.961688 3.433845 13 H 3.451497 3.458341 3.802538 3.438393 3.939509 14 C 4.202856 5.595196 3.310553 2.501918 1.335201 15 H 4.837668 6.199598 3.655023 3.498691 2.133498 16 H 4.817655 6.230963 4.169247 2.796027 2.130789 17 C 3.602602 4.751590 3.954710 1.339110 2.487715 18 H 3.969378 4.888759 4.667702 2.133867 3.486917 19 H 4.385337 5.641407 4.501986 2.135474 2.774171 6 7 8 9 10 6 H 0.000000 7 C 1.095443 0.000000 8 C 3.767603 2.672623 0.000000 9 C 3.370624 2.409857 1.477548 0.000000 10 C 2.173543 1.460402 2.395676 1.353032 0.000000 11 H 4.867712 3.773311 1.102093 2.203636 3.374295 12 H 4.309874 3.428789 2.221569 1.081770 2.157060 13 H 2.463110 2.202096 3.419946 2.150000 1.088363 14 C 4.661645 3.764847 2.499623 3.670573 4.172639 15 H 5.596917 4.626340 2.775282 4.035635 4.811313 16 H 4.969429 4.239938 3.503763 4.580677 4.877034 17 C 2.682155 2.480690 3.757614 4.224582 3.704938 18 H 2.509892 2.760416 4.619837 4.873321 4.087910 19 H 3.761364 3.482378 4.227570 4.926968 4.611533 11 12 13 14 15 11 H 0.000000 12 H 2.507096 0.000000 13 H 4.320425 2.557543 0.000000 14 C 2.711128 4.436051 5.221305 0.000000 15 H 2.535672 4.600012 5.854170 1.080771 0.000000 16 H 3.791193 5.402828 5.888088 1.082219 1.803852 17 C 4.661851 5.276928 4.494208 2.985405 4.064448 18 H 5.596219 5.923674 4.682584 4.064476 5.143743 19 H 4.964191 5.944577 5.461920 2.757207 3.785540 16 17 18 19 16 H 0.000000 17 C 2.765731 0.000000 18 H 3.792133 1.079348 0.000000 19 H 2.167381 1.079758 1.799230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5964490 0.9694345 0.8699080 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8754238912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000330 0.000002 0.000189 Rot= 1.000000 0.000044 -0.000042 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.195220856643E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.15D-05 Max=4.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=3.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=8.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=8.96D-08 Max=6.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.72D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.70D-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 16 0.013988411 0.016379043 0.020078157 2 8 0.001723156 -0.004833531 0.002758480 3 8 0.014091348 -0.017845748 0.009646002 4 6 -0.000704188 0.000579980 -0.001579250 5 6 -0.000306358 0.001027255 -0.001100651 6 1 -0.000791311 -0.000238918 -0.001030989 7 6 -0.013537436 -0.001966431 -0.020442374 8 6 -0.016238889 0.008174758 -0.016521260 9 6 -0.001890927 0.001345850 0.000856242 10 6 -0.000592126 -0.001920867 0.000750877 11 1 -0.000367302 0.000237057 -0.000288387 12 1 0.002031614 0.000004314 0.000580092 13 1 0.001725233 0.000627845 0.001033454 14 6 0.000501688 -0.001457562 0.002038863 15 1 -0.000244347 -0.000082066 -0.000138503 16 1 0.000417083 -0.000388225 0.000708636 17 6 0.000035904 0.000332696 0.002089313 18 1 -0.000184286 0.000091935 -0.000166285 19 1 0.000342732 -0.000067388 0.000727584 ------------------------------------------------------------------- Cartesian Forces: Max 0.020442374 RMS 0.006957998 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 = 0.000009797 at pt 29 Maximum DWI gradient std dev = 0.005451704 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30296 NET REACTION COORDINATE UP TO THIS POINT = 2.42529 # 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 16 0 -1.308243 0.411521 -0.716069 2 8 0 -2.700975 0.467831 -0.335712 3 8 0 -0.479507 -0.940782 -1.054130 4 6 0 1.102153 0.922501 0.371590 5 6 0 1.612120 -0.363794 -0.171627 6 1 0 -0.621591 1.742387 1.447781 7 6 0 -0.252238 0.816897 0.989521 8 6 0 0.571341 -1.467988 -0.099686 9 6 0 -0.098355 -1.575833 1.222580 10 6 0 -0.523130 -0.408874 1.751376 11 1 0 0.865425 -2.421743 -0.571814 12 1 0 -0.302596 -2.552750 1.638626 13 1 0 -1.127223 -0.342009 2.653215 14 6 0 2.786126 -0.520890 -0.786961 15 1 0 3.121971 -1.458457 -1.206830 16 1 0 3.503645 0.279565 -0.911682 17 6 0 1.731488 2.092266 0.204700 18 1 0 1.357313 3.030673 0.584749 19 1 0 2.673642 2.194863 -0.313342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444835 0.000000 3 O 1.621669 2.726763 0.000000 4 C 2.693346 3.894970 2.829514 0.000000 5 C 3.070187 4.395602 2.342355 1.486508 0.000000 6 H 2.631529 3.021453 3.671395 2.191277 3.471015 7 C 2.046586 2.806137 2.705105 1.492436 2.493617 8 C 2.728611 3.809351 1.514328 2.493652 1.519092 9 C 3.028493 3.657659 2.394154 2.899496 2.517653 10 C 2.716199 3.141267 2.855817 2.513545 2.873893 11 H 3.573937 4.596150 2.057843 3.482818 2.225502 12 H 3.916991 4.332914 3.143353 3.956775 3.425592 13 H 3.457261 3.473647 3.810836 3.431460 3.934998 14 C 4.199794 5.593700 3.303339 2.502276 1.334768 15 H 4.833680 6.194848 3.641696 3.498576 2.132975 16 H 4.817670 6.234140 4.168337 2.797734 2.130601 17 C 3.593423 4.751586 3.958855 1.338755 2.487590 18 H 3.956927 4.887239 4.672503 2.134228 3.487038 19 H 4.381542 5.645322 4.508146 2.134857 2.773740 6 7 8 9 10 6 H 0.000000 7 C 1.096794 0.000000 8 C 3.758224 2.661833 0.000000 9 C 3.366761 2.408974 1.486106 0.000000 10 C 2.174808 1.468441 2.397085 1.349760 0.000000 11 H 4.861066 3.765067 1.104101 2.205513 3.372972 12 H 4.311193 3.431966 2.227600 1.081283 2.158136 13 H 2.460375 2.208290 3.425115 2.151188 1.087527 14 C 4.661441 3.765265 2.504918 3.670340 4.172154 15 H 5.595232 4.624552 2.780571 4.035630 4.810339 16 H 4.972372 4.243814 3.508802 4.579518 4.876550 17 C 2.684147 2.485494 3.756861 4.223667 3.705564 18 H 2.514073 2.766820 4.617808 4.872956 4.089934 19 H 3.763622 3.486691 4.228687 4.925564 4.611058 11 12 13 14 15 11 H 0.000000 12 H 2.503494 0.000000 13 H 4.323975 2.568419 0.000000 14 C 2.710834 4.421779 5.213551 0.000000 15 H 2.534397 4.584949 5.848253 1.080793 0.000000 16 H 3.791145 5.386423 5.877056 1.082182 1.803748 17 C 4.661472 5.269707 4.482539 2.987346 4.066140 18 H 5.595394 5.919507 4.671879 4.066533 5.145489 19 H 4.964827 5.933632 5.448189 2.759036 3.787619 16 17 18 19 16 H 0.000000 17 C 2.769970 0.000000 18 H 3.796662 1.079375 0.000000 19 H 2.171469 1.080069 1.799408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6005826 0.9730351 0.8710261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1156810031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000379 -0.000001 0.000223 Rot= 1.000000 0.000058 -0.000034 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232548567278E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=5.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.88D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=3.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.24D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=8.19D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.55D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.013368662 0.016260135 0.018201038 2 8 0.002189522 -0.005385827 0.002746393 3 8 0.007617378 -0.014520560 0.004896010 4 6 -0.001298709 0.000506309 -0.002043160 5 6 -0.000650925 0.000831511 -0.001103005 6 1 -0.000826528 -0.000189998 -0.001065843 7 6 -0.012223560 -0.002055185 -0.018122609 8 6 -0.011046651 0.005172300 -0.011385785 9 6 -0.000721287 0.001139920 0.000493388 10 6 -0.000239838 -0.000785369 0.000202395 11 1 -0.000193248 0.000139820 -0.000161331 12 1 0.001826999 0.000105868 0.000516950 13 1 0.001623850 0.000621841 0.000824147 14 6 0.000457316 -0.001562496 0.002261746 15 1 -0.000233861 -0.000100134 -0.000088108 16 1 0.000396850 -0.000400292 0.000705520 17 6 -0.000182645 0.000225006 0.002436364 18 1 -0.000215092 0.000078685 -0.000156334 19 1 0.000351767 -0.000081536 0.000842224 ------------------------------------------------------------------- Cartesian Forces: Max 0.018201038 RMS 0.005781303 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 = 0.000007791 at pt 33 Maximum DWI gradient std dev = 0.006716258 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30258 NET REACTION COORDINATE UP TO THIS POINT = 2.72787 # 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 16 0 -1.301717 0.419636 -0.707571 2 8 0 -2.698576 0.462066 -0.332914 3 8 0 -0.474802 -0.953778 -1.051180 4 6 0 1.099996 0.923134 0.368516 5 6 0 1.611011 -0.362865 -0.173136 6 1 0 -0.634590 1.739775 1.431011 7 6 0 -0.267497 0.814350 0.966955 8 6 0 0.559576 -1.462814 -0.112104 9 6 0 -0.098507 -1.574119 1.223218 10 6 0 -0.523014 -0.409462 1.751084 11 1 0 0.863524 -2.420505 -0.573676 12 1 0 -0.276155 -2.552238 1.647547 13 1 0 -1.103990 -0.332385 2.666198 14 6 0 2.786694 -0.523067 -0.783742 15 1 0 3.118525 -1.460349 -1.207598 16 1 0 3.509843 0.273408 -0.900689 17 6 0 1.731062 2.092465 0.208255 18 1 0 1.353538 3.031854 0.582594 19 1 0 2.679538 2.193544 -0.299144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446854 0.000000 3 O 1.639549 2.732342 0.000000 4 C 2.679495 3.890210 2.831665 0.000000 5 C 3.062991 4.390739 2.338966 1.486040 0.000000 6 H 2.600261 3.000668 3.666338 2.191937 3.469453 7 C 2.007349 2.779193 2.691120 1.496662 2.492876 8 C 2.713413 3.790709 1.486917 2.493150 1.522869 9 C 3.025015 3.650747 2.387322 2.898826 2.517815 10 C 2.709016 3.136189 2.855046 2.514253 2.873823 11 H 3.573877 4.588653 2.042159 3.481891 2.225546 12 H 3.928154 4.344696 3.142875 3.950686 3.416085 13 H 3.462217 3.488342 3.821113 3.422458 3.928610 14 C 4.196378 5.591236 3.300666 2.502827 1.334442 15 H 4.829379 6.188652 3.632228 3.498512 2.132412 16 H 4.817653 6.237181 4.172054 2.800069 2.130666 17 C 3.582574 4.751079 3.966310 1.338381 2.487672 18 H 3.941901 4.884833 4.679456 2.134669 3.487339 19 H 4.377665 5.650067 4.518966 2.134166 2.773599 6 7 8 9 10 6 H 0.000000 7 C 1.098416 0.000000 8 C 3.750175 2.652149 0.000000 9 C 3.363399 2.408113 1.492831 0.000000 10 C 2.175802 1.475758 2.398545 1.347321 0.000000 11 H 4.855002 3.757265 1.105715 2.206966 3.372135 12 H 4.312393 3.434704 2.231964 1.080894 2.159432 13 H 2.457614 2.214079 3.429909 2.152926 1.086695 14 C 4.661627 3.765860 2.508840 3.668376 4.170422 15 H 5.593650 4.622562 2.783583 4.033745 4.808219 16 H 4.976282 4.248412 3.512892 4.576519 4.874643 17 C 2.686230 2.490670 3.756996 4.221529 3.704162 18 H 2.518320 2.773592 4.616819 4.871736 4.090167 19 H 3.766004 3.491445 4.230623 4.922438 4.608189 11 12 13 14 15 11 H 0.000000 12 H 2.500011 0.000000 13 H 4.327602 2.578896 0.000000 14 C 2.709794 4.405650 5.203447 0.000000 15 H 2.531558 4.568143 5.840224 1.080863 0.000000 16 H 3.790397 5.367641 5.863200 1.082124 1.803673 17 C 4.661645 5.260584 4.467538 2.989887 4.068437 18 H 5.595113 5.913722 4.658213 4.069185 5.147800 19 H 4.966157 5.920149 5.430345 2.761574 3.790637 16 17 18 19 16 H 0.000000 17 C 2.775390 0.000000 18 H 3.802473 1.079400 0.000000 19 H 2.176737 1.080406 1.799583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6045296 0.9768491 0.8721418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.3385915733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000424 -0.000005 0.000279 Rot= 1.000000 0.000075 -0.000017 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.262145354750E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=3.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.02D-05 Max=4.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.31D-05 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.50D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.94D-07 Max=6.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=7.11D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.39D-08 Max=9.57D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.011712663 0.015208552 0.014609204 2 8 0.002525797 -0.005808158 0.002652248 3 8 0.001705623 -0.010837780 0.000968074 4 6 -0.001820119 0.000422105 -0.002420679 5 6 -0.000965726 0.000555097 -0.001112865 6 1 -0.000756935 -0.000119115 -0.000956190 7 6 -0.009880984 -0.001745756 -0.014482398 8 6 -0.006242478 0.002370049 -0.006757263 9 6 0.000485541 0.001005354 0.000395003 10 6 0.000205506 0.000174090 -0.000408565 11 1 -0.000058690 0.000044886 -0.000060092 12 1 0.001483611 0.000202725 0.000451785 13 1 0.001378282 0.000567128 0.000532529 14 6 0.000395042 -0.001595515 0.002417668 15 1 -0.000189620 -0.000118494 -0.000001645 16 1 0.000337242 -0.000381098 0.000648471 17 6 -0.000405367 0.000088051 0.002722585 18 1 -0.000233326 0.000052232 -0.000114215 19 1 0.000323937 -0.000084355 0.000916344 ------------------------------------------------------------------- Cartesian Forces: Max 0.015208552 RMS 0.004566952 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 = 0.000005155 at pt 33 Maximum DWI gradient std dev = 0.007475792 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30212 NET REACTION COORDINATE UP TO THIS POINT = 3.02999 # 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 16 0 -1.294563 0.429266 -0.699319 2 8 0 -2.695145 0.454037 -0.329423 3 8 0 -0.475270 -0.966160 -1.051315 4 6 0 1.096495 0.923787 0.363997 5 6 0 1.609027 -0.362166 -0.175195 6 1 0 -0.648814 1.737812 1.412890 7 6 0 -0.282661 0.811964 0.944667 8 6 0 0.551256 -1.460212 -0.121492 9 6 0 -0.096684 -1.572077 1.223982 10 6 0 -0.522059 -0.408746 1.749747 11 1 0 0.862941 -2.420580 -0.574652 12 1 0 -0.249331 -2.549946 1.657820 13 1 0 -1.080079 -0.321474 2.677231 14 6 0 2.787320 -0.525928 -0.779309 15 1 0 3.115286 -1.463217 -1.206445 16 1 0 3.516469 0.266137 -0.887910 17 6 0 1.730155 2.092511 0.213338 18 1 0 1.348394 3.032797 0.581157 19 1 0 2.686597 2.192025 -0.279917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.448816 0.000000 3 O 1.656006 2.732386 0.000000 4 C 2.663146 3.883044 2.836450 0.000000 5 C 3.054817 4.383592 2.340233 1.485629 0.000000 6 H 2.567238 2.978457 3.662497 2.192924 3.468395 7 C 1.968018 2.751635 2.680068 1.500584 2.492220 8 C 2.703896 3.774480 1.470514 2.493278 1.525604 9 C 3.023140 3.642830 2.384835 2.896997 2.516154 10 C 2.701286 3.128840 2.856369 2.513098 2.872124 11 H 3.576588 4.580779 2.033065 3.481436 2.225596 12 H 3.940091 4.353741 3.146242 3.943608 3.405850 13 H 3.465646 3.499975 3.831901 3.411627 3.920367 14 C 4.192918 5.587500 3.303374 2.503540 1.334221 15 H 4.825499 6.181112 3.628115 3.498513 2.131808 16 H 4.817489 6.239501 4.180818 2.802864 2.130977 17 C 3.570469 4.749997 3.977275 1.337961 2.488186 18 H 3.924693 4.881534 4.688536 2.135073 3.487947 19 H 4.374112 5.655635 4.535040 2.133420 2.774169 6 7 8 9 10 6 H 0.000000 7 C 1.100224 0.000000 8 C 3.744576 2.644787 0.000000 9 C 3.360937 2.407542 1.497545 0.000000 10 C 2.176522 1.481755 2.399817 1.345627 0.000000 11 H 4.850561 3.751010 1.106711 2.208149 3.371725 12 H 4.313287 3.436879 2.234818 1.080622 2.160456 13 H 2.454629 2.218633 3.433777 2.154764 1.085923 14 C 4.662324 3.766541 2.511093 3.664025 4.166754 15 H 5.592490 4.620582 2.784131 4.029340 4.804296 16 H 4.980872 4.253193 3.515703 4.570995 4.870565 17 C 2.687793 2.495210 3.758159 4.217577 3.699906 18 H 2.521429 2.779313 4.616955 4.868916 4.087592 19 H 3.767874 3.495808 4.233629 4.916994 4.602067 11 12 13 14 15 11 H 0.000000 12 H 2.497562 0.000000 13 H 4.330856 2.587553 0.000000 14 C 2.708288 4.388336 5.190977 0.000000 15 H 2.527601 4.550345 5.829889 1.080980 0.000000 16 H 3.789168 5.347178 5.846688 1.082045 1.803630 17 C 4.662723 5.249505 4.449214 2.993187 4.071557 18 H 5.595613 5.905840 4.641351 4.072579 5.150881 19 H 4.968774 5.904302 5.408350 2.765286 3.795132 16 17 18 19 16 H 0.000000 17 C 2.781961 0.000000 18 H 3.809608 1.079430 0.000000 19 H 2.183434 1.080734 1.799760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6079665 0.9807902 0.8732785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.5348769463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000443 -0.000006 0.000363 Rot= 1.000000 0.000084 0.000010 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284622378691E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.94D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.33D-03 Max=5.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.22D-05 Max=4.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.27D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.73D-08 Max=4.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.28D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.009131081 0.013146190 0.009664998 2 8 0.002609570 -0.006014196 0.002443761 3 8 -0.001965110 -0.007670634 -0.000860122 4 6 -0.001979208 0.000336013 -0.002550432 5 6 -0.001206234 0.000257376 -0.001190157 6 1 -0.000570263 -0.000039757 -0.000698870 7 6 -0.006834656 -0.001017667 -0.010004117 8 6 -0.003317968 0.000639573 -0.003883813 9 6 0.001449656 0.000953819 0.000427945 10 6 0.000640399 0.000789955 -0.000827128 11 1 -0.000017869 -0.000013097 -0.000026284 12 1 0.001095837 0.000257113 0.000377732 13 1 0.001024803 0.000461585 0.000251490 14 6 0.000316787 -0.001551559 0.002479269 15 1 -0.000115601 -0.000135014 0.000107860 16 1 0.000249771 -0.000330558 0.000553402 17 6 -0.000536597 -0.000019134 0.002859782 18 1 -0.000224314 0.000016854 -0.000031799 19 1 0.000249917 -0.000066863 0.000906481 ------------------------------------------------------------------- Cartesian Forces: Max 0.013146190 RMS 0.003445965 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 = 0.000003181 at pt 33 Maximum DWI gradient std dev = 0.007829534 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30203 NET REACTION COORDINATE UP TO THIS POINT = 3.33202 # 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 16 0 -1.287396 0.440144 -0.692806 2 8 0 -2.690615 0.442901 -0.325177 3 8 0 -0.480605 -0.977882 -1.053131 4 6 0 1.091927 0.924442 0.357984 5 6 0 1.605818 -0.361837 -0.178306 6 1 0 -0.661588 1.737178 1.396734 7 6 0 -0.295760 0.810757 0.925248 8 6 0 0.544816 -1.459511 -0.129237 9 6 0 -0.092385 -1.569423 1.225014 10 6 0 -0.519840 -0.406635 1.747419 11 1 0 0.861989 -2.421659 -0.575987 12 1 0 -0.223123 -2.545641 1.669159 13 1 0 -1.057737 -0.310231 2.685083 14 6 0 2.788006 -0.529691 -0.773235 15 1 0 3.113188 -1.467510 -1.201687 16 1 0 3.523004 0.257958 -0.873302 17 6 0 1.728831 2.092463 0.220380 18 1 0 1.342143 3.033097 0.582246 19 1 0 2.694217 2.190971 -0.255914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.450580 0.000000 3 O 1.670791 2.726295 0.000000 4 C 2.645729 3.873785 2.843051 0.000000 5 C 3.046075 4.373615 2.344780 1.485329 0.000000 6 H 2.537737 2.959236 3.661440 2.194164 3.468104 7 C 1.933597 2.726575 2.673459 1.503459 2.491748 8 C 2.698759 3.758400 1.461860 2.493982 1.527424 9 C 3.023978 3.633639 2.385493 2.893734 2.512263 10 C 2.694601 3.119235 2.858486 2.509998 2.868597 11 H 3.580980 4.570515 2.028477 3.481604 2.225826 12 H 3.953032 4.358586 3.151988 3.935735 3.395166 13 H 3.467843 3.506445 3.840973 3.400126 3.911033 14 C 4.189982 5.582292 3.311048 2.504165 1.334048 15 H 4.823199 6.172687 3.630035 3.498500 2.131193 16 H 4.817232 6.240489 4.193868 2.805423 2.131377 17 C 3.558327 4.748704 3.991297 1.337481 2.489512 18 H 3.906871 4.878080 4.699449 2.135259 3.489060 19 H 4.371442 5.661886 4.555950 2.132674 2.776231 6 7 8 9 10 6 H 0.000000 7 C 1.101991 0.000000 8 C 3.742034 2.640573 0.000000 9 C 3.359626 2.407588 1.500700 0.000000 10 C 2.176926 1.486009 2.400808 1.344507 0.000000 11 H 4.848591 3.747347 1.107210 2.209240 3.371645 12 H 4.313815 3.438617 2.236881 1.080444 2.160905 13 H 2.451256 2.221315 3.436483 2.156216 1.085283 14 C 4.663385 3.767129 2.512211 3.656597 4.160612 15 H 5.592025 4.619013 2.783298 4.021811 4.798080 16 H 4.985174 4.257150 3.517519 4.562159 4.863584 17 C 2.687776 2.497714 3.760405 4.211357 3.692406 18 H 2.521455 2.781936 4.617951 4.863560 4.081221 19 H 3.768103 3.498585 4.238159 4.909059 4.592501 11 12 13 14 15 11 H 0.000000 12 H 2.496702 0.000000 13 H 4.333365 2.593403 0.000000 14 C 2.707027 4.369925 5.176665 0.000000 15 H 2.523846 4.531567 5.817464 1.081119 0.000000 16 H 3.788106 5.325199 5.828218 1.081955 1.803615 17 C 4.665074 5.236515 4.428618 2.997468 4.075797 18 H 5.597001 5.895232 4.621600 4.076924 5.155045 19 H 4.973516 5.886618 5.383552 2.770996 3.801908 16 17 18 19 16 H 0.000000 17 C 2.789374 0.000000 18 H 3.817876 1.079476 0.000000 19 H 2.191938 1.080986 1.799943 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6105674 0.9847204 0.8744781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.7065971247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000438 -0.000002 0.000485 Rot= 1.000000 0.000074 0.000046 -0.000026 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301019194747E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.29D-03 Max=7.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.06D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.40D-05 Max=4.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=3.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.58D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=8.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006090167 0.010255710 0.004555543 2 8 0.002397821 -0.005915823 0.002053695 3 8 -0.003463608 -0.005127652 -0.000939339 4 6 -0.001607525 0.000280645 -0.002290035 5 6 -0.001312422 0.000050183 -0.001337327 6 1 -0.000324690 0.000023754 -0.000389043 7 6 -0.003803043 -0.000141687 -0.005684929 8 6 -0.002099143 -0.000002769 -0.002516812 9 6 0.001912429 0.000948274 0.000391587 10 6 0.000965115 0.001028516 -0.000854565 11 1 -0.000054008 -0.000028787 -0.000051220 12 1 0.000760433 0.000259529 0.000277955 13 1 0.000662845 0.000322810 0.000071791 14 6 0.000236528 -0.001455351 0.002419242 15 1 -0.000035676 -0.000145687 0.000205902 16 1 0.000161946 -0.000265865 0.000454467 17 6 -0.000455918 -0.000042630 0.002768204 18 1 -0.000175714 -0.000016755 0.000085019 19 1 0.000144463 -0.000026417 0.000779865 ------------------------------------------------------------------- Cartesian Forces: Max 0.010255710 RMS 0.002449569 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 = 0.000002013 at pt 33 Maximum DWI gradient std dev = 0.009037373 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30175 NET REACTION COORDINATE UP TO THIS POINT = 3.63378 # 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 16 0 -1.281140 0.451469 -0.689510 2 8 0 -2.685250 0.427894 -0.320445 3 8 0 -0.490195 -0.988443 -1.054941 4 6 0 1.087400 0.925190 0.351088 5 6 0 1.601178 -0.361783 -0.183119 6 1 0 -0.670091 1.738396 1.385478 7 6 0 -0.304889 0.811637 0.910968 8 6 0 0.538435 -1.459505 -0.136773 9 6 0 -0.085729 -1.565843 1.226097 10 6 0 -0.515937 -0.403206 1.744789 11 1 0 0.858580 -2.422939 -0.579256 12 1 0 -0.198056 -2.539573 1.680311 13 1 0 -1.038379 -0.300026 2.689925 14 6 0 2.788836 -0.534641 -0.765160 15 1 0 3.113077 -1.473716 -1.191881 16 1 0 3.529256 0.248894 -0.856420 17 6 0 1.727733 2.092557 0.229590 18 1 0 1.336242 3.032333 0.588754 19 1 0 2.701359 2.191551 -0.229706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.451995 0.000000 3 O 1.682998 2.713625 0.000000 4 C 2.630065 3.864085 2.850915 0.000000 5 C 3.037362 4.360724 2.350876 1.485141 0.000000 6 H 2.516970 2.947619 3.663832 2.195459 3.468416 7 C 1.909009 2.707351 2.671970 1.504935 2.491392 8 C 2.695959 3.740075 1.457057 2.495224 1.528582 9 C 3.027888 3.622746 2.387492 2.889138 2.506253 10 C 2.691063 3.108350 2.860359 2.505540 2.863690 11 H 3.585078 4.555542 2.025648 3.482510 2.226374 12 H 3.966795 4.358328 3.157999 3.927317 3.384137 13 H 3.470484 3.507760 3.846875 3.389727 3.901981 14 C 4.188418 5.575829 3.322944 2.504397 1.333861 15 H 4.823677 6.164099 3.638381 3.498410 2.130689 16 H 4.817552 6.240144 4.210273 2.806797 2.131606 17 C 3.548412 4.748479 4.007716 1.336986 2.492013 18 H 3.891722 4.876693 4.712138 2.135054 3.490845 19 H 4.370310 5.668711 4.580327 2.132101 2.780663 6 7 8 9 10 6 H 0.000000 7 C 1.103365 0.000000 8 C 3.742240 2.639516 0.000000 9 C 3.359297 2.408267 1.502765 0.000000 10 C 2.176999 1.488504 2.401613 1.343817 0.000000 11 H 4.849096 3.746587 1.107470 2.210347 3.371915 12 H 4.314020 3.440046 2.238473 1.080314 2.160850 13 H 2.447934 2.222272 3.438162 2.156994 1.084838 14 C 4.664346 3.767361 2.512877 3.645766 4.151945 15 H 5.592209 4.618150 2.782487 4.010918 4.789548 16 H 4.987909 4.259226 3.518740 4.549534 4.853360 17 C 2.685343 2.497315 3.763748 4.203042 3.682216 18 H 2.516826 2.780040 4.619469 4.855041 4.070615 19 H 3.765747 3.498976 4.244655 4.899514 4.580654 11 12 13 14 15 11 H 0.000000 12 H 2.497144 0.000000 13 H 4.335062 2.596350 0.000000 14 C 2.706681 4.349898 5.161418 0.000000 15 H 2.521724 4.511002 5.803495 1.081242 0.000000 16 H 3.787879 5.301265 5.808714 1.081886 1.803642 17 C 4.668979 5.222058 4.407843 3.002938 4.081429 18 H 5.599322 5.881471 4.599822 4.082452 5.160647 19 H 4.981119 5.868417 5.358903 2.779656 3.811755 16 17 18 19 16 H 0.000000 17 C 2.797141 0.000000 18 H 3.826927 1.079556 0.000000 19 H 2.202748 1.081065 1.800093 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6121253 0.9882835 0.8756705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.8510579250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000433 0.000005 0.000634 Rot= 1.000000 0.000041 0.000080 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.312621268630E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.59D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=7.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.52D-05 Max=5.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.36D-08 Max=4.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=7.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-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 16 0.003299476 0.007075042 0.000936403 2 8 0.001922019 -0.005435953 0.001478310 3 8 -0.003669407 -0.003046280 -0.000447025 4 6 -0.000892580 0.000298621 -0.001697107 5 6 -0.001191631 0.000006098 -0.001424155 6 1 -0.000126155 0.000052075 -0.000165910 7 6 -0.001598325 0.000450632 -0.002664048 8 6 -0.001617504 -0.000009296 -0.001820325 9 6 0.001810617 0.000916416 0.000231983 10 6 0.001127506 0.000994622 -0.000563458 11 1 -0.000099879 -0.000015902 -0.000084295 12 1 0.000503562 0.000221923 0.000165012 13 1 0.000397409 0.000196319 0.000012779 14 6 0.000181393 -0.001325220 0.002213348 15 1 0.000014922 -0.000143162 0.000253092 16 1 0.000100688 -0.000212491 0.000372629 17 6 -0.000131446 -0.000004761 0.002445665 18 1 -0.000091675 -0.000036281 0.000198925 19 1 0.000061012 0.000017597 0.000558178 ------------------------------------------------------------------- Cartesian Forces: Max 0.007075042 RMS 0.001695519 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 = 0.000000946 at pt 33 Maximum DWI gradient std dev = 0.009986453 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30120 NET REACTION COORDINATE UP TO THIS POINT = 3.93498 # 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 16 0 -1.276828 0.461774 -0.689454 2 8 0 -2.680022 0.409404 -0.316040 3 8 0 -0.502805 -0.996615 -1.055981 4 6 0 1.084384 0.926339 0.344538 5 6 0 1.595656 -0.361558 -0.189621 6 1 0 -0.673728 1.741297 1.378873 7 6 0 -0.309571 0.814489 0.901831 8 6 0 0.531460 -1.458915 -0.144528 9 6 0 -0.077971 -1.561320 1.226716 10 6 0 -0.510249 -0.398728 1.742792 11 1 0 0.852089 -2.423334 -0.584979 12 1 0 -0.175578 -2.532569 1.689286 13 1 0 -1.021422 -0.291463 2.693329 14 6 0 2.790002 -0.540840 -0.755335 15 1 0 3.114687 -1.481890 -1.177562 16 1 0 3.535712 0.238665 -0.837235 17 6 0 1.728229 2.092988 0.240470 18 1 0 1.333565 3.030485 0.602511 19 1 0 2.707576 2.194144 -0.205758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.452974 0.000000 3 O 1.691257 2.695307 0.000000 4 C 2.619214 3.856726 2.859786 0.000000 5 C 3.029665 4.346468 2.357417 1.485060 0.000000 6 H 2.505771 2.944806 3.667955 2.196580 3.468757 7 C 1.895305 2.695615 2.674036 1.505389 2.490832 8 C 2.693677 3.719361 1.454019 2.496867 1.529294 9 C 3.033459 3.610334 2.389577 2.884052 2.499294 10 C 2.691454 3.098351 2.861932 2.500754 2.858398 11 H 3.587066 4.535696 2.023142 3.484002 2.227133 12 H 3.979604 4.353019 3.162708 3.919171 3.373552 13 H 3.475028 3.506917 3.850134 3.381462 3.894280 14 C 4.189115 5.569300 3.337768 2.504290 1.333655 15 H 4.827160 6.156124 3.651920 3.498354 2.130405 16 H 4.819975 6.239883 4.228875 2.806865 2.131546 17 C 3.543442 4.751508 4.025412 1.336576 2.495465 18 H 3.883504 4.880848 4.726562 2.134496 3.493153 19 H 4.371560 5.676589 4.605471 2.131878 2.787155 6 7 8 9 10 6 H 0.000000 7 C 1.104152 0.000000 8 C 3.743606 2.640183 0.000000 9 C 3.359368 2.409078 1.504062 0.000000 10 C 2.176894 1.489759 2.402318 1.343436 0.000000 11 H 4.850668 3.747473 1.107657 2.211407 3.372464 12 H 4.313982 3.441052 2.239534 1.080196 2.160589 13 H 2.445567 2.222460 3.439160 2.157219 1.084586 14 C 4.664806 3.767024 2.513356 3.632516 4.141556 15 H 5.592529 4.617659 2.782220 3.997490 4.779316 16 H 4.988830 4.259358 3.519538 4.534153 4.840724 17 C 2.681239 2.494912 3.767823 4.193925 3.671021 18 H 2.508778 2.774910 4.621272 4.844248 4.057017 19 H 3.761561 3.497624 4.252536 4.890272 4.568831 11 12 13 14 15 11 H 0.000000 12 H 2.498063 0.000000 13 H 4.336153 2.597328 0.000000 14 C 2.707085 4.328721 5.146108 0.000000 15 H 2.521274 4.488718 5.788637 1.081328 0.000000 16 H 3.788364 5.276052 5.789076 1.081859 1.803717 17 C 4.673987 5.207622 4.388930 3.009326 4.088133 18 H 5.602329 5.865677 4.577425 4.088927 5.167455 19 H 4.990765 5.851972 5.337450 2.790872 3.824051 16 17 18 19 16 H 0.000000 17 C 2.804810 0.000000 18 H 3.836220 1.079692 0.000000 19 H 2.215507 1.080959 1.800187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6130305 0.9909120 0.8765840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9586726423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000444 0.000010 0.000738 Rot= 1.000000 -0.000001 0.000102 0.000017 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.320931284884E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.20D-03 Max=7.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.59D-05 Max=5.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.43D-07 Max=9.30D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.84D-07 Max=3.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.22D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=7.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=1.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001262309 0.004347763 -0.000452431 2 8 0.001286534 -0.004622770 0.000883297 3 8 -0.003141353 -0.001540638 -0.000152717 4 6 -0.000272901 0.000364326 -0.001092394 5 6 -0.000853637 0.000074531 -0.001300104 6 1 -0.000029468 0.000054128 -0.000074896 7 6 -0.000496710 0.000614458 -0.001252919 8 6 -0.001277980 0.000187707 -0.001360175 9 6 0.001360736 0.000823534 0.000030486 10 6 0.001121936 0.000869944 -0.000258328 11 1 -0.000110130 0.000006368 -0.000091212 12 1 0.000315582 0.000163962 0.000075422 13 1 0.000261988 0.000123078 0.000014051 14 6 0.000151073 -0.001158885 0.001889063 15 1 0.000020896 -0.000125148 0.000239584 16 1 0.000069977 -0.000181749 0.000305096 17 6 0.000286925 0.000010599 0.002005750 18 1 -0.000001313 -0.000043734 0.000247502 19 1 0.000045537 0.000032527 0.000344926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004622770 RMS 0.001189117 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 = 0.000000322 at pt 26 Maximum DWI gradient std dev = 0.010284269 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30164 NET REACTION COORDINATE UP TO THIS POINT = 4.23662 # 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 16 0 -1.275073 0.470083 -0.690887 2 8 0 -2.676211 0.388557 -0.312545 3 8 0 -0.516336 -1.001839 -1.056769 4 6 0 1.083363 0.928220 0.338859 5 6 0 1.590304 -0.360733 -0.196893 6 1 0 -0.674331 1.745430 1.373932 7 6 0 -0.311212 0.818578 0.895345 8 6 0 0.524217 -1.457004 -0.152483 9 6 0 -0.070630 -1.556003 1.226384 10 6 0 -0.503045 -0.393310 1.741570 11 1 0 0.843826 -2.422218 -0.592361 12 1 0 -0.156879 -2.525275 1.695071 13 1 0 -1.004543 -0.283399 2.696782 14 6 0 2.791691 -0.548132 -0.744325 15 1 0 3.116663 -1.491713 -1.160783 16 1 0 3.543260 0.226716 -0.816229 17 6 0 1.731671 2.093511 0.252354 18 1 0 1.336406 3.028046 0.621806 19 1 0 2.714504 2.197050 -0.185226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.453608 0.000000 3 O 1.695909 2.674347 0.000000 4 C 2.613903 3.853565 2.869137 0.000000 5 C 3.024016 4.333355 2.363966 1.485065 0.000000 6 H 2.500177 2.948361 3.671616 2.197430 3.468716 7 C 1.888547 2.690192 2.677077 1.505502 2.489884 8 C 2.690908 3.697899 1.451778 2.498671 1.529812 9 C 3.038361 3.597037 2.391347 2.879369 2.492607 10 C 2.694127 3.090850 2.863771 2.496143 2.853210 11 H 3.586760 4.513250 2.020691 3.485683 2.227857 12 H 3.989401 4.343728 3.165863 3.912050 3.364137 13 H 3.480980 3.507427 3.852745 3.374489 3.887489 14 C 4.192635 5.564330 3.353582 2.504254 1.333465 15 H 4.832886 6.149172 3.667353 3.498473 2.130252 16 H 4.826103 6.241932 4.248238 2.806676 2.131363 17 C 3.544818 4.759769 4.043332 1.336297 2.499024 18 H 3.884091 4.892955 4.742388 2.133860 3.495505 19 H 4.376624 5.687413 4.629343 2.131951 2.793961 6 7 8 9 10 6 H 0.000000 7 C 1.104517 0.000000 8 C 3.744602 2.640863 0.000000 9 C 3.359418 2.409586 1.504964 0.000000 10 C 2.176857 1.490493 2.402946 1.343225 0.000000 11 H 4.851846 3.748352 1.107827 2.212328 3.373094 12 H 4.313909 3.441618 2.240212 1.080090 2.160386 13 H 2.444406 2.222665 3.439879 2.157263 1.084440 14 C 4.664842 3.766221 2.513516 3.618339 4.130245 15 H 5.592452 4.616864 2.781843 3.982654 4.767854 16 H 4.989126 4.258725 3.519956 4.517804 4.826940 17 C 2.677302 2.492441 3.772002 4.185209 3.660054 18 H 2.500772 2.769696 4.623294 4.833091 4.042663 19 H 3.757544 3.496109 4.260345 4.882113 4.557974 11 12 13 14 15 11 H 0.000000 12 H 2.498875 0.000000 13 H 4.336990 2.597685 0.000000 14 C 2.707299 4.307413 5.130564 0.000000 15 H 2.520859 4.465448 5.772796 1.081383 0.000000 16 H 3.788655 5.250820 5.769227 1.081858 1.803802 17 C 4.679062 5.194347 4.371705 3.015840 4.094996 18 H 5.605552 5.849886 4.555353 4.095511 5.174472 19 H 5.000283 5.837869 5.318826 2.802601 3.836720 16 17 18 19 16 H 0.000000 17 C 2.812232 0.000000 18 H 3.845205 1.079854 0.000000 19 H 2.228726 1.080814 1.800280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6142944 0.9922644 0.8768987 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0282449580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000498 0.000007 0.000771 Rot= 1.000000 -0.000026 0.000111 0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326981766197E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.91D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.64D-05 Max=5.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=2.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=8.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.14D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=7.51D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000083986 0.002403465 -0.000487263 2 8 0.000653696 -0.003657689 0.000470466 3 8 -0.002233363 -0.000617405 -0.000146598 4 6 0.000065103 0.000405643 -0.000692401 5 6 -0.000458253 0.000133914 -0.001002257 6 1 0.000002145 0.000050935 -0.000051787 7 6 -0.000086980 0.000576988 -0.000744920 8 6 -0.000922952 0.000317173 -0.001006727 9 6 0.000866413 0.000702176 -0.000130490 10 6 0.000979517 0.000756555 -0.000117388 11 1 -0.000089291 0.000021131 -0.000076181 12 1 0.000184595 0.000112877 0.000021731 13 1 0.000198903 0.000091164 0.000013049 14 6 0.000124982 -0.000953053 0.001518421 15 1 0.000006963 -0.000100399 0.000194383 16 1 0.000048959 -0.000160884 0.000240503 17 6 0.000615102 -0.000046491 0.001562079 18 1 0.000064707 -0.000048832 0.000216967 19 1 0.000063740 0.000012734 0.000218414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657689 RMS 0.000831317 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 = 0.000000159 at pt 25 Maximum DWI gradient std dev = 0.012502233 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30207 NET REACTION COORDINATE UP TO THIS POINT = 4.53869 # 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 16 0 -1.276344 0.476117 -0.692213 2 8 0 -2.674840 0.366346 -0.309610 3 8 0 -0.528472 -1.004093 -1.058322 4 6 0 1.084013 0.930838 0.333770 5 6 0 1.585999 -0.359342 -0.203844 6 1 0 -0.673359 1.750828 1.368424 7 6 0 -0.311271 0.823642 0.889339 8 6 0 0.517420 -1.453821 -0.160490 9 6 0 -0.064583 -1.549899 1.224834 10 6 0 -0.494930 -0.386783 1.740484 11 1 0 0.835453 -2.419767 -0.600291 12 1 0 -0.142418 -2.517687 1.697847 13 1 0 -0.986786 -0.274535 2.700298 14 6 0 2.794049 -0.556247 -0.732577 15 1 0 3.118264 -1.502773 -1.143020 16 1 0 3.552167 0.213058 -0.794361 17 6 0 1.738828 2.093473 0.264840 18 1 0 1.345426 3.025424 0.643040 19 1 0 2.724554 2.197707 -0.165780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454037 0.000000 3 O 1.698343 2.654348 0.000000 4 C 2.613560 3.855070 2.877844 0.000000 5 C 3.021507 4.323489 2.369984 1.485121 0.000000 6 H 2.496938 2.956098 3.674191 2.198010 3.468363 7 C 1.885058 2.689434 2.679772 1.505645 2.488802 8 C 2.687932 3.677739 1.449913 2.500384 1.530237 9 C 3.041081 3.583288 2.392885 2.875296 2.486558 10 C 2.696890 3.085789 2.866272 2.491592 2.848057 11 H 3.585287 4.490999 2.018469 3.487235 2.228417 12 H 3.995126 4.331361 3.168039 3.906042 3.355936 13 H 3.486610 3.509958 3.856103 3.367727 3.880780 14 C 4.199465 5.562268 3.368356 2.504544 1.333310 15 H 4.840641 6.143958 3.681649 3.498792 2.130099 16 H 4.836750 6.247727 4.266468 2.807075 2.131236 17 C 3.552894 4.774246 4.060335 1.336134 2.501864 18 H 3.893013 4.913326 4.758481 2.133372 3.497389 19 H 4.387276 5.703335 4.650843 2.132107 2.799331 6 7 8 9 10 6 H 0.000000 7 C 1.104674 0.000000 8 C 3.745038 2.641157 0.000000 9 C 3.359469 2.409795 1.505683 0.000000 10 C 2.177073 1.491076 2.403565 1.343106 0.000000 11 H 4.852445 3.748824 1.107981 2.213101 3.373748 12 H 4.314005 3.441900 2.240673 1.080006 2.160286 13 H 2.444222 2.223035 3.440560 2.157314 1.084326 14 C 4.664732 3.765331 2.513158 3.604245 4.118511 15 H 5.591929 4.615669 2.780674 3.967300 4.755544 16 H 4.989734 4.258381 3.519939 4.501783 4.812925 17 C 2.674686 2.491059 3.775717 4.177085 3.649503 18 H 2.495249 2.766433 4.625461 4.822882 4.029200 19 H 3.754903 3.495364 4.266747 4.874182 4.547363 11 12 13 14 15 11 H 0.000000 12 H 2.499452 0.000000 13 H 4.337794 2.597998 0.000000 14 C 2.706715 4.286845 5.114558 0.000000 15 H 2.519258 4.442141 5.755961 1.081429 0.000000 16 H 3.788136 5.226665 5.749128 1.081846 1.803860 17 C 4.683362 5.182219 4.355213 3.021482 4.100963 18 H 5.608570 5.835441 4.534451 4.101122 5.180495 19 H 5.007851 5.824738 5.300983 2.812535 3.847539 16 17 18 19 16 H 0.000000 17 C 2.818877 0.000000 18 H 3.852951 1.079969 0.000000 19 H 2.240287 1.080720 1.800361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6168608 0.9922009 0.8763717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0622717200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000587 -0.000002 0.000755 Rot= 1.000000 -0.000031 0.000117 0.000098 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.331347203384E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.65D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=5.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=7.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.08D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=7.54D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.31D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000892903 0.001156705 -0.000196056 2 8 0.000186423 -0.002719982 0.000322066 3 8 -0.001292638 -0.000078132 -0.000256785 4 6 0.000208328 0.000388686 -0.000461011 5 6 -0.000130085 0.000127249 -0.000672534 6 1 0.000011066 0.000047113 -0.000047118 7 6 0.000032809 0.000499420 -0.000555895 8 6 -0.000581178 0.000328421 -0.000707575 9 6 0.000475889 0.000584100 -0.000208148 10 6 0.000737508 0.000651134 -0.000108275 11 1 -0.000060494 0.000023737 -0.000054482 12 1 0.000097913 0.000077452 -0.000002988 13 1 0.000149155 0.000073380 -0.000001071 14 6 0.000105530 -0.000724356 0.001156160 15 1 -0.000002238 -0.000073883 0.000146246 16 1 0.000027470 -0.000135000 0.000176976 17 6 0.000759412 -0.000158222 0.001159781 18 1 0.000092946 -0.000048352 0.000153908 19 1 0.000075085 -0.000019470 0.000156802 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719982 RMS 0.000584282 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 = 0.000000102 at pt 24 Maximum DWI gradient std dev = 0.017238461 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30188 NET REACTION COORDINATE UP TO THIS POINT = 4.84057 # 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 16 0 -1.280836 0.479848 -0.692895 2 8 0 -2.676129 0.343826 -0.305813 3 8 0 -0.537191 -1.003217 -1.061435 4 6 0 1.085928 0.933742 0.329015 5 6 0 1.583396 -0.357849 -0.209608 6 1 0 -0.671391 1.757618 1.361297 7 6 0 -0.310617 0.829602 0.882692 8 6 0 0.511798 -1.449829 -0.168088 9 6 0 -0.060367 -1.543043 1.222145 10 6 0 -0.487183 -0.379100 1.738708 11 1 0 0.827954 -2.416597 -0.607734 12 1 0 -0.132535 -2.509638 1.698355 13 1 0 -0.969937 -0.264392 2.702715 14 6 0 2.797252 -0.564648 -0.720662 15 1 0 3.119904 -1.514281 -1.125216 16 1 0 3.561916 0.198792 -0.773142 17 6 0 1.749500 2.092201 0.277391 18 1 0 1.359754 3.022649 0.663117 19 1 0 2.738648 2.194451 -0.145731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454365 0.000000 3 O 1.699503 2.638285 0.000000 4 C 2.617612 3.860580 2.884385 0.000000 5 C 3.023099 4.318003 2.374658 1.485192 0.000000 6 H 2.494760 2.965980 3.675576 2.198306 3.467998 7 C 1.883116 2.691499 2.681453 1.505903 2.488060 8 C 2.685631 3.660471 1.448417 2.501629 1.530512 9 C 3.041218 3.568912 2.394475 2.871608 2.481241 10 C 2.698217 3.081261 2.869290 2.487060 2.843182 11 H 3.583802 4.470983 2.016707 3.488383 2.228820 12 H 3.996711 4.316111 3.170093 3.900846 3.348871 13 H 3.490089 3.511731 3.860306 3.361035 3.874257 14 C 4.209816 5.563751 3.380382 2.505120 1.333188 15 H 4.850769 6.141496 3.693183 3.499237 2.129913 16 H 4.851564 6.257206 4.281427 2.808098 2.131188 17 C 3.567082 4.794073 4.074681 1.336047 2.503498 18 H 3.908622 4.939966 4.772848 2.133106 3.498490 19 H 4.404032 5.724530 4.668481 2.132194 2.802306 6 7 8 9 10 6 H 0.000000 7 C 1.104733 0.000000 8 C 3.745221 2.641271 0.000000 9 C 3.359625 2.409833 1.506256 0.000000 10 C 2.177599 1.491610 2.404225 1.343046 0.000000 11 H 4.852751 3.749069 1.108099 2.213745 3.374429 12 H 4.314331 3.442025 2.240974 1.079949 2.160230 13 H 2.444802 2.223512 3.441266 2.157395 1.084213 14 C 4.664651 3.764775 2.512406 3.591343 4.107365 15 H 5.591243 4.614538 2.778932 3.952854 4.743604 16 H 4.990657 4.258664 3.519554 4.487326 4.799850 17 C 2.673483 2.490910 3.778404 4.169314 3.639441 18 H 2.492651 2.765468 4.627418 4.814021 4.017459 19 H 3.753708 3.495495 4.270847 4.865637 4.536547 11 12 13 14 15 11 H 0.000000 12 H 2.499848 0.000000 13 H 4.338603 2.598290 0.000000 14 C 2.705661 4.268287 5.099155 0.000000 15 H 2.516942 4.420593 5.739519 1.081467 0.000000 16 H 3.787105 5.205080 5.730080 1.081807 1.803871 17 C 4.686358 5.170891 4.339478 3.025350 4.105122 18 H 5.610996 5.822786 4.515757 4.104869 5.184593 19 H 5.012580 5.811436 5.283290 2.818973 3.854794 16 17 18 19 16 H 0.000000 17 C 2.823733 0.000000 18 H 3.858306 1.080009 0.000000 19 H 2.248126 1.080694 1.800415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6212940 0.9907572 0.8749668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0682318301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000656 -0.000009 0.000693 Rot= 1.000000 -0.000020 0.000125 0.000139 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334480597340E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=5.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=2.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.96D-07 Max=7.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=6.03D-08 Max=4.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.08D-08 Max=7.56D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=1.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001215638 0.000445440 -0.000024314 2 8 -0.000032859 -0.001937798 0.000383885 3 8 -0.000575099 0.000215739 -0.000349335 4 6 0.000255062 0.000328479 -0.000315007 5 6 0.000075569 0.000077007 -0.000402280 6 1 0.000012907 0.000041011 -0.000045721 7 6 0.000053221 0.000411367 -0.000463797 8 6 -0.000317986 0.000276949 -0.000462375 9 6 0.000203943 0.000472053 -0.000211139 10 6 0.000453872 0.000538638 -0.000147652 11 1 -0.000038182 0.000019543 -0.000035027 12 1 0.000043529 0.000053683 -0.000009750 13 1 0.000096376 0.000058885 -0.000015631 14 6 0.000101297 -0.000510622 0.000836488 15 1 -0.000002775 -0.000049000 0.000105353 16 1 0.000012233 -0.000102071 0.000121720 17 6 0.000719678 -0.000255052 0.000817062 18 1 0.000089973 -0.000041941 0.000097599 19 1 0.000064878 -0.000042308 0.000119920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001937798 RMS 0.000428293 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 = 0.000000066 at pt 23 Maximum DWI gradient std dev = 0.023023349 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30169 NET REACTION COORDINATE UP TO THIS POINT = 5.14226 # 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 16 0 -1.287868 0.481579 -0.693213 2 8 0 -2.679057 0.321936 -0.299244 3 8 0 -0.541621 -0.999379 -1.066381 4 6 0 1.088750 0.936360 0.324614 5 6 0 1.582705 -0.356762 -0.213727 6 1 0 -0.668773 1.765569 1.352273 7 6 0 -0.309700 0.836163 0.875041 8 6 0 0.507644 -1.445547 -0.174773 9 6 0 -0.058474 -1.535695 1.218607 10 6 0 -0.481392 -0.370576 1.735673 11 1 0 0.821583 -2.413331 -0.613941 12 1 0 -0.127584 -2.501236 1.697334 13 1 0 -0.956984 -0.253209 2.702786 14 6 0 2.801321 -0.572711 -0.709205 15 1 0 3.122232 -1.525275 -1.108268 16 1 0 3.571766 0.185321 -0.753819 17 6 0 1.762317 2.089588 0.289216 18 1 0 1.377040 3.019667 0.680244 19 1 0 2.755493 2.187590 -0.125440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.454683 0.000000 3 O 1.699817 2.627357 0.000000 4 C 2.625092 3.868214 2.887917 0.000000 5 C 3.028682 4.316313 2.377548 1.485250 0.000000 6 H 2.493175 2.975370 3.675730 2.198308 3.467824 7 C 1.882010 2.693923 2.681814 1.506211 2.487909 8 C 2.684485 3.646170 1.447407 2.502110 1.530597 9 C 3.039056 3.552762 2.396296 2.868170 2.476880 10 C 2.697417 3.074116 2.872373 2.482843 2.839163 11 H 3.582816 4.453672 2.015511 3.488939 2.229115 12 H 3.994767 4.297282 3.172558 3.896267 3.343055 13 H 3.490302 3.508348 3.864701 3.354967 3.868695 14 C 4.222943 5.568034 3.388935 2.505788 1.333100 15 H 4.862995 6.141796 3.701640 3.499692 2.129734 16 H 4.869033 6.268818 4.291987 2.809350 2.131177 17 C 3.585315 4.816293 4.085032 1.335994 2.503965 18 H 3.928105 4.968810 4.783795 2.133015 3.498823 19 H 4.425111 5.748496 4.681144 2.132172 2.803026 6 7 8 9 10 6 H 0.000000 7 C 1.104753 0.000000 8 C 3.745276 2.641281 0.000000 9 C 3.359863 2.409744 1.506693 0.000000 10 C 2.178353 1.492107 2.404903 1.343027 0.000000 11 H 4.852872 3.749145 1.108166 2.214267 3.375097 12 H 4.314810 3.442030 2.241156 1.079919 2.160177 13 H 2.445898 2.224041 3.441970 2.157518 1.084099 14 C 4.664632 3.764733 2.511655 3.580813 4.098108 15 H 5.590674 4.613899 2.777379 3.940982 4.733649 16 H 4.991490 4.259409 3.519071 4.475600 4.789016 17 C 2.673065 2.491489 3.779771 4.161937 3.630271 18 H 2.491934 2.765995 4.628719 4.806440 4.007673 19 H 3.753310 3.496102 4.272581 4.856720 4.526078 11 12 13 14 15 11 H 0.000000 12 H 2.500128 0.000000 13 H 4.339368 2.598551 0.000000 14 C 2.704869 4.253131 5.086120 0.000000 15 H 2.515151 4.402863 5.725582 1.081487 0.000000 16 H 3.786299 5.187574 5.714018 1.081752 1.803844 17 C 4.687958 5.160444 4.325345 3.027244 4.107258 18 H 5.612568 5.811948 4.500007 4.106620 5.186615 19 H 5.014690 5.798253 5.266769 2.821728 3.858215 16 17 18 19 16 H 0.000000 17 C 2.826351 0.000000 18 H 3.860943 1.079995 0.000000 19 H 2.251721 1.080714 1.800448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275300 0.9883614 0.8729683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0632149287 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000651 -0.000003 0.000584 Rot= 1.000000 -0.000001 0.000135 0.000164 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.336758684211E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.36D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.88D-05 Max=5.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=2.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.86D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.99D-08 Max=4.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.07D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-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 16 -0.001161432 0.000097627 0.000013771 2 8 -0.000043707 -0.001356535 0.000498339 3 8 -0.000157428 0.000329184 -0.000376523 4 6 0.000248476 0.000256136 -0.000212251 5 6 0.000154543 0.000027245 -0.000215030 6 1 0.000012199 0.000032617 -0.000042535 7 6 0.000048198 0.000324393 -0.000389478 8 6 -0.000158801 0.000211516 -0.000290631 9 6 0.000026011 0.000363782 -0.000184883 10 6 0.000210809 0.000421617 -0.000177162 11 1 -0.000024126 0.000014404 -0.000020874 12 1 0.000010359 0.000036977 -0.000009936 13 1 0.000048988 0.000045624 -0.000020510 14 6 0.000098186 -0.000345187 0.000584118 15 1 -0.000000421 -0.000030556 0.000073358 16 1 0.000005914 -0.000070238 0.000080488 17 6 0.000570986 -0.000277899 0.000541141 18 1 0.000071329 -0.000032592 0.000057654 19 1 0.000039919 -0.000048114 0.000090946 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356535 RMS 0.000324927 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 = 0.000000043 at pt 30 Maximum DWI gradient std dev = 0.027913916 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30190 NET REACTION COORDINATE UP TO THIS POINT = 5.44415 # 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 16 0 -1.296093 0.481918 -0.693521 2 8 0 -2.682006 0.301007 -0.288911 3 8 0 -0.542320 -0.993327 -1.072978 4 6 0 1.092127 0.938486 0.320661 5 6 0 1.583513 -0.356264 -0.216214 6 1 0 -0.665785 1.774190 1.341850 7 6 0 -0.308658 0.842978 0.866670 8 6 0 0.504661 -1.441325 -0.180473 9 6 0 -0.059196 -1.528267 1.214383 10 6 0 -0.478360 -0.361729 1.731330 11 1 0 0.816176 -2.410298 -0.618790 12 1 0 -0.127751 -2.492884 1.695031 13 1 0 -0.949459 -0.241628 2.700193 14 6 0 2.805951 -0.580173 -0.698427 15 1 0 3.125268 -1.535321 -1.092570 16 1 0 3.581222 0.173207 -0.736562 17 6 0 1.775514 2.086226 0.299545 18 1 0 1.394600 3.016727 0.693725 19 1 0 2.772865 2.178876 -0.106299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455057 0.000000 3 O 1.699562 2.620747 0.000000 4 C 2.634505 3.875827 2.888866 0.000000 5 C 3.036858 4.316473 2.378878 1.485285 0.000000 6 H 2.491985 2.982414 3.675022 2.198063 3.467814 7 C 1.881380 2.694788 2.681203 1.506468 2.488198 8 C 2.684175 3.633500 1.446871 2.501950 1.530542 9 C 3.034940 3.533450 2.398248 2.865162 2.473599 10 C 2.694500 3.062131 2.875265 2.479309 2.836243 11 H 3.582204 4.438161 2.014846 3.488994 2.229335 12 H 3.989944 4.273882 3.175282 3.892467 3.338627 13 H 3.487258 3.497272 3.868803 3.350062 3.864520 14 C 4.237314 5.573316 3.394393 2.506404 1.333049 15 H 4.876159 6.143484 3.707471 3.500087 2.129597 16 H 4.887265 6.280505 4.298555 2.810510 2.131183 17 C 3.604823 4.837640 4.091432 1.335953 2.503722 18 H 3.948358 4.995940 4.790973 2.133014 3.498677 19 H 4.447574 5.771945 4.689114 2.132075 2.802422 6 7 8 9 10 6 H 0.000000 7 C 1.104758 0.000000 8 C 3.745256 2.641218 0.000000 9 C 3.360122 2.409552 1.507022 0.000000 10 C 2.179214 1.492567 2.405586 1.343035 0.000000 11 H 4.852861 3.749087 1.108185 2.214673 3.375725 12 H 4.315338 3.441931 2.241258 1.079911 2.160108 13 H 2.447262 2.224591 3.442669 2.157693 1.083999 14 C 4.664622 3.765060 2.511134 3.573065 4.091226 15 H 5.590290 4.613759 2.776390 3.932289 4.726295 16 H 4.991994 4.260294 3.518690 4.466973 4.780884 17 C 2.672771 2.492201 3.780092 4.155436 3.622491 18 H 2.491816 2.766980 4.629302 4.800164 3.999821 19 H 3.753028 3.496723 4.272716 4.848472 4.516859 11 12 13 14 15 11 H 0.000000 12 H 2.500317 0.000000 13 H 4.340074 2.598790 0.000000 14 C 2.704608 4.241900 5.076252 0.000000 15 H 2.514351 4.389736 5.715076 1.081489 0.000000 16 H 3.786007 5.174666 5.701793 1.081703 1.803803 17 C 4.688539 5.151509 4.313640 3.027776 4.107970 18 H 5.613365 5.803101 4.487471 4.107029 5.187215 19 H 5.015157 5.786511 5.252707 2.822067 3.859038 16 17 18 19 16 H 0.000000 17 C 2.827320 0.000000 18 H 3.861689 1.079956 0.000000 19 H 2.252416 1.080742 1.800457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6349424 0.9857091 0.8708167 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0661330391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000565 0.000010 0.000454 Rot= 1.000000 0.000019 0.000144 0.000173 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338429027316E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=7.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.76D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.64D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.95D-08 Max=4.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000929028 -0.000040862 0.000020619 2 8 0.000043568 -0.000938386 0.000523760 3 8 0.000027169 0.000329285 -0.000341773 4 6 0.000207288 0.000186647 -0.000138015 5 6 0.000153415 -0.000002648 -0.000101664 6 1 0.000010657 0.000023304 -0.000035561 7 6 0.000039689 0.000243445 -0.000304103 8 6 -0.000080940 0.000153287 -0.000185833 9 6 -0.000072684 0.000262988 -0.000155662 10 6 0.000059423 0.000306517 -0.000171971 11 1 -0.000015832 0.000010735 -0.000012235 12 1 -0.000007865 0.000024737 -0.000009580 13 1 0.000017737 0.000033021 -0.000018122 14 6 0.000080405 -0.000231206 0.000404949 15 1 0.000000579 -0.000018887 0.000050341 16 1 0.000003049 -0.000046626 0.000053126 17 6 0.000397652 -0.000231885 0.000326329 18 1 0.000049697 -0.000022283 0.000030941 19 1 0.000016020 -0.000041184 0.000064453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938386 RMS 0.000243782 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 = 0.000000038 at pt 17 Maximum DWI gradient std dev = 0.032152219 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30233 NET REACTION COORDINATE UP TO THIS POINT = 5.74648 # 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 16 0 -1.304422 0.481564 -0.693815 2 8 0 -2.683922 0.280807 -0.275330 3 8 0 -0.540486 -0.985778 -1.080857 4 6 0 1.095738 0.940229 0.317118 5 6 0 1.585176 -0.356274 -0.217346 6 1 0 -0.662525 1.782959 1.331035 7 6 0 -0.307458 0.849770 0.858204 8 6 0 0.502299 -1.437275 -0.185537 9 6 0 -0.062325 -1.521140 1.209475 10 6 0 -0.477726 -0.353073 1.726071 11 1 0 0.811355 -2.407492 -0.622801 12 1 0 -0.132524 -2.485046 1.691331 13 1 0 -0.946596 -0.230380 2.695602 14 6 0 2.810815 -0.587236 -0.687907 15 1 0 3.128693 -1.544679 -1.077604 16 1 0 3.590241 0.162058 -0.720413 17 6 0 1.787862 2.082842 0.307717 18 1 0 1.410755 3.014241 0.703313 19 1 0 2.789073 2.169961 -0.089804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455490 0.000000 3 O 1.698968 2.616759 0.000000 4 C 2.644452 3.882223 2.888091 0.000000 5 C 3.046108 4.316762 2.379153 1.485302 0.000000 6 H 2.491120 2.987125 3.673966 2.197660 3.467847 7 C 1.881031 2.693734 2.680205 1.506623 2.488657 8 C 2.684126 3.621032 1.446669 2.501471 1.530424 9 C 3.029214 3.510617 2.400182 2.862822 2.471233 10 C 2.689962 3.045442 2.878038 2.476604 2.834157 11 H 3.581648 4.423195 2.014588 3.488776 2.229505 12 H 3.982843 4.245861 3.177934 3.889678 3.335448 13 H 3.481817 3.479375 3.872622 3.346437 3.861475 14 C 4.251770 5.578159 3.397715 2.506933 1.333028 15 H 4.889321 6.145122 3.711503 3.500417 2.129505 16 H 4.905152 6.291050 4.302366 2.811506 2.131204 17 C 3.623449 4.856349 4.094603 1.335923 2.503210 18 H 3.967191 5.019540 4.794868 2.133052 3.498344 19 H 4.469029 5.792840 4.693277 2.131951 2.801339 6 7 8 9 10 6 H 0.000000 7 C 1.104755 0.000000 8 C 3.745226 2.641151 0.000000 9 C 3.360371 2.409294 1.507279 0.000000 10 C 2.180101 1.492989 2.406280 1.343060 0.000000 11 H 4.852802 3.748984 1.108168 2.214988 3.376324 12 H 4.315853 3.441759 2.241307 1.079920 2.160019 13 H 2.448730 2.225142 3.443378 2.157909 1.083921 14 C 4.664552 3.765511 2.510815 3.567516 4.086150 15 H 5.589995 4.613877 2.775835 3.926051 4.720886 16 H 4.992172 4.261107 3.518429 4.460814 4.774829 17 C 2.672360 2.492763 3.779841 4.150307 3.616393 18 H 2.491702 2.767884 4.629400 4.795399 3.993895 19 H 3.752611 3.497160 4.272079 4.841780 4.509444 11 12 13 14 15 11 H 0.000000 12 H 2.500425 0.000000 13 H 4.340739 2.598999 0.000000 14 C 2.704702 4.233875 5.068888 0.000000 15 H 2.514229 4.380276 5.707227 1.081483 0.000000 16 H 3.786070 5.165525 5.692632 1.081667 1.803763 17 C 4.688553 5.144694 4.304678 3.027708 4.108022 18 H 5.613649 5.796555 4.478157 4.106860 5.187169 19 H 5.014832 5.777306 5.241694 2.821407 3.858709 16 17 18 19 16 H 0.000000 17 C 2.827548 0.000000 18 H 3.861619 1.079913 0.000000 19 H 2.251935 1.080758 1.800446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6428532 0.9833171 0.8688157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.0867459474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000448 0.000019 0.000332 Rot= 1.000000 0.000038 0.000149 0.000172 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.339618453265E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=7.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=8.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=5.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.91D-08 Max=3.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=7.39D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-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 16 -0.000672349 -0.000069290 0.000043990 2 8 0.000134204 -0.000615647 0.000423631 3 8 0.000076235 0.000274329 -0.000263034 4 6 0.000148809 0.000123308 -0.000086275 5 6 0.000126079 -0.000017311 -0.000042648 6 1 0.000008657 0.000014197 -0.000025488 7 6 0.000029527 0.000164867 -0.000207637 8 6 -0.000045786 0.000106083 -0.000122763 9 6 -0.000100209 0.000171622 -0.000123359 10 6 -0.000003907 0.000196388 -0.000134711 11 1 -0.000010946 0.000008425 -0.000007866 12 1 -0.000013815 0.000016003 -0.000009492 13 1 0.000003476 0.000021010 -0.000013498 14 6 0.000048805 -0.000151525 0.000285018 15 1 -0.000000182 -0.000010998 0.000034818 16 1 -0.000000672 -0.000031505 0.000036036 17 6 0.000241228 -0.000157777 0.000160754 18 1 0.000030679 -0.000013130 0.000012854 19 1 0.000000167 -0.000029050 0.000039672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672349 RMS 0.000171911 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 = 0.000000046 at pt 13 Maximum DWI gradient std dev = 0.038897014 at pt 96 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30271 NET REACTION COORDINATE UP TO THIS POINT = 6.04919 # 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 16 0 -1.312420 0.481228 -0.693755 2 8 0 -2.684628 0.261022 -0.259790 3 8 0 -0.537208 -0.976935 -1.089694 4 6 0 1.099285 0.941710 0.313727 5 6 0 1.587273 -0.356730 -0.217378 6 1 0 -0.658863 1.791309 1.321053 7 6 0 -0.306026 0.856233 0.850325 8 6 0 0.500107 -1.433360 -0.190563 9 6 0 -0.067165 -1.514712 1.203756 10 6 0 -0.478467 -0.345180 1.720406 11 1 0 0.806634 -2.404698 -0.627024 12 1 0 -0.140593 -2.478230 1.685949 13 1 0 -0.946392 -0.220320 2.690048 14 6 0 2.815991 -0.594419 -0.676415 15 1 0 3.132602 -1.554040 -1.061733 16 1 0 3.599326 0.150978 -0.703233 17 6 0 1.798587 2.079961 0.312754 18 1 0 1.424621 3.012622 0.708243 19 1 0 2.802991 2.161863 -0.077774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.455944 0.000000 3 O 1.698223 2.613942 0.000000 4 C 2.653937 3.887192 2.885982 0.000000 5 C 3.055704 4.316544 2.378866 1.485311 0.000000 6 H 2.490562 2.990747 3.672829 2.197183 3.467848 7 C 1.880861 2.691538 2.679108 1.506700 2.489147 8 C 2.684047 3.608083 1.446645 2.500856 1.530288 9 C 3.022414 3.485156 2.402094 2.861253 2.469354 10 C 2.684512 3.025857 2.880838 2.474699 2.832388 11 H 3.580979 4.407928 2.014567 3.488423 2.229659 12 H 3.974238 4.214442 3.180469 3.887966 3.333007 13 H 3.475092 3.457557 3.876383 3.343951 3.858911 14 C 4.266275 5.582309 3.400156 2.507419 1.333027 15 H 4.902647 6.146359 3.715015 3.500719 2.129444 16 H 4.922844 6.300542 4.304933 2.812413 2.131239 17 C 3.639694 4.871916 4.094802 1.335904 2.502630 18 H 3.983082 5.039277 4.795613 2.133111 3.497965 19 H 4.487825 5.810361 4.693928 2.131821 2.800138 6 7 8 9 10 6 H 0.000000 7 C 1.104738 0.000000 8 C 3.745222 2.641124 0.000000 9 C 3.360602 2.409014 1.507495 0.000000 10 C 2.180966 1.493376 2.406978 1.343094 0.000000 11 H 4.852748 3.748899 1.108130 2.215255 3.376910 12 H 4.316331 3.441552 2.241327 1.079939 2.159918 13 H 2.450198 2.225672 3.444088 2.158137 1.083858 14 C 4.664353 3.765942 2.510616 3.562944 4.081706 15 H 5.589655 4.614060 2.775523 3.920778 4.716085 16 H 4.992053 4.261772 3.518254 4.455814 4.769548 17 C 2.671900 2.493169 3.779260 4.146877 3.612169 18 H 2.491595 2.768635 4.629183 4.792464 3.990119 19 H 3.752128 3.497432 4.271022 4.837078 4.504074 11 12 13 14 15 11 H 0.000000 12 H 2.500498 0.000000 13 H 4.341379 2.599169 0.000000 14 C 2.705007 4.227398 5.062465 0.000000 15 H 2.514501 4.372378 5.700251 1.081474 0.000000 16 H 3.786345 5.158286 5.684695 1.081641 1.803730 17 C 4.688210 5.140349 4.298573 3.027519 4.107892 18 H 5.613572 5.792689 4.472266 4.106572 5.186947 19 H 5.014040 5.771124 5.233881 2.820573 3.858077 16 17 18 19 16 H 0.000000 17 C 2.827695 0.000000 18 H 3.861426 1.079870 0.000000 19 H 2.251446 1.080762 1.800422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6508799 0.9813722 0.8670360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1248291207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000348 0.000007 0.000234 Rot= 1.000000 0.000058 0.000151 0.000165 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340380834091E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.18D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.97D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=8.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.58D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.58D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.87D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-09 Max=1.59D-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 16 -0.000443366 -0.000050793 0.000076731 2 8 0.000186380 -0.000333892 0.000241119 3 8 0.000057647 0.000193358 -0.000158100 4 6 0.000086056 0.000065041 -0.000051705 5 6 0.000104896 -0.000025592 -0.000020542 6 1 0.000006013 0.000005947 -0.000014127 7 6 0.000016084 0.000087163 -0.000111101 8 6 -0.000024606 0.000067021 -0.000081473 9 6 -0.000074710 0.000089314 -0.000084610 10 6 -0.000010529 0.000092617 -0.000080792 11 1 -0.000007385 0.000006863 -0.000006015 12 1 -0.000010897 0.000009611 -0.000008708 13 1 0.000000001 0.000009819 -0.000008055 14 6 0.000006283 -0.000086927 0.000203751 15 1 -0.000002223 -0.000004081 0.000024458 16 1 -0.000007200 -0.000022188 0.000025260 17 6 0.000110524 -0.000081226 0.000035776 18 1 0.000015145 -0.000006080 0.000000488 19 1 -0.000008116 -0.000015976 0.000017644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000443366 RMS 0.000106138 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 = 0.000000046 at pt 19 Maximum DWI gradient std dev = 0.056532944 at pt 145 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30263 NET REACTION COORDINATE UP TO THIS POINT = 6.35181 # 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 16 0 -1.319823 0.481863 -0.692578 2 8 0 -2.684492 0.242720 -0.243820 3 8 0 -0.533426 -0.966477 -1.099202 4 6 0 1.102204 0.942878 0.309902 5 6 0 1.589731 -0.357789 -0.216205 6 1 0 -0.654445 1.797764 1.314332 7 6 0 -0.304220 0.861399 0.844303 8 6 0 0.497890 -1.429646 -0.196572 9 6 0 -0.072565 -1.510210 1.196699 10 6 0 -0.479184 -0.339681 1.714903 11 1 0 0.801646 -2.401539 -0.633605 12 1 0 -0.149963 -2.473962 1.677836 13 1 0 -0.946341 -0.213813 2.684732 14 6 0 2.822381 -0.602516 -0.660843 15 1 0 3.138373 -1.564402 -1.040958 16 1 0 3.609789 0.138798 -0.680109 17 6 0 1.805788 2.078465 0.311336 18 1 0 1.433865 3.012822 0.704636 19 1 0 2.811968 2.156238 -0.075427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456329 0.000000 3 O 1.697484 2.611688 0.000000 4 C 2.661525 3.890487 2.882099 0.000000 5 C 3.065526 4.316290 2.378651 1.485330 0.000000 6 H 2.490383 2.994510 3.671623 2.196708 3.467748 7 C 1.880824 2.689325 2.677849 1.506735 2.489608 8 C 2.684022 3.595357 1.446679 2.500116 1.530157 9 C 3.015522 3.459771 2.403996 2.860792 2.467307 10 C 2.679100 3.006521 2.883575 2.473817 2.830180 11 H 3.580240 4.392857 2.014597 3.487931 2.229846 12 H 3.965392 4.182936 3.183001 3.887668 3.330483 13 H 3.468382 3.435987 3.880098 3.342796 3.855882 14 C 4.281909 5.586947 3.403832 2.507907 1.333049 15 H 4.917732 6.148729 3.720621 3.501038 2.129419 16 H 4.941550 6.310239 4.308538 2.813299 2.131299 17 C 3.650537 4.882701 4.090625 1.335886 2.502062 18 H 3.992588 5.053108 4.791543 2.133186 3.497608 19 H 4.500678 5.822454 4.689469 2.131669 2.798930 6 7 8 9 10 6 H 0.000000 7 C 1.104701 0.000000 8 C 3.745248 2.641153 0.000000 9 C 3.360820 2.408812 1.507685 0.000000 10 C 2.181707 1.493704 2.407579 1.343135 0.000000 11 H 4.852711 3.748855 1.108079 2.215564 3.377465 12 H 4.316744 3.441396 2.241364 1.079954 2.159841 13 H 2.451457 2.226113 3.444701 2.158326 1.083811 14 C 4.663794 3.766184 2.510568 3.557399 4.075976 15 H 5.589009 4.614127 2.775481 3.914099 4.709717 16 H 4.991358 4.262094 3.518201 4.449873 4.762848 17 C 2.671617 2.493479 3.778282 4.146163 3.610890 18 H 2.491814 2.769308 4.628580 4.792628 3.989947 19 H 3.751793 3.497590 4.269449 4.835460 4.501841 11 12 13 14 15 11 H 0.000000 12 H 2.500713 0.000000 13 H 4.342000 2.599294 0.000000 14 C 2.705660 4.219782 5.054427 0.000000 15 H 2.515358 4.362602 5.691199 1.081464 0.000000 16 H 3.786969 5.149966 5.674928 1.081632 1.803701 17 C 4.687392 5.139735 4.296715 3.027582 4.107915 18 H 5.613011 5.793136 4.471838 4.106480 5.186852 19 H 5.012612 5.769377 5.230727 2.820202 3.857714 16 17 18 19 16 H 0.000000 17 C 2.828373 0.000000 18 H 3.861629 1.079831 0.000000 19 H 2.252159 1.080756 1.800390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6586829 0.9800085 0.8654095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1739088303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000271 -0.000058 0.000139 Rot= 1.000000 0.000089 0.000152 0.000142 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340757695251E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=8.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=5.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.50D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=2.56D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.84D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=7.40D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.55D-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 16 -0.000237553 -0.000029095 0.000089197 2 8 0.000183726 -0.000084541 0.000051380 3 8 0.000015735 0.000099453 -0.000046969 4 6 0.000028050 0.000005602 -0.000028739 5 6 0.000120834 -0.000035440 -0.000029872 6 1 0.000002532 -0.000000259 -0.000003618 7 6 -0.000000252 0.000017709 -0.000030121 8 6 -0.000001165 0.000035356 -0.000050584 9 6 -0.000026671 0.000023607 -0.000040598 10 6 0.000004376 0.000003903 -0.000028432 11 1 -0.000003312 0.000006100 -0.000004500 12 1 -0.000004007 0.000005023 -0.000006449 13 1 0.000000585 0.000000570 -0.000002556 14 6 -0.000066189 -0.000020125 0.000144036 15 1 -0.000007447 0.000004509 0.000017381 16 1 -0.000021749 -0.000018179 0.000017723 17 6 0.000015608 -0.000009321 -0.000040746 18 1 0.000003514 -0.000001610 -0.000006502 19 1 -0.000006615 -0.000003261 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237553 RMS 0.000055821 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 = 0.000000048 at pt 43 Maximum DWI gradient std dev = 0.124886149 at pt 295 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.29886 NET REACTION COORDINATE UP TO THIS POINT = 6.65067 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000713 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.350585 0.372701 -0.776853 2 8 0 -2.708236 0.490761 -0.349762 3 8 0 -0.614339 -0.826988 -1.164725 4 6 0 1.104372 0.915454 0.378531 5 6 0 1.612652 -0.375346 -0.159732 6 1 0 -0.564894 1.767553 1.521029 7 6 0 -0.142856 0.825213 1.166252 8 6 0 0.750153 -1.560499 0.090426 9 6 0 -0.066016 -1.598840 1.202195 10 6 0 -0.519980 -0.368531 1.748353 11 1 0 0.951252 -2.455747 -0.500024 12 1 0 -0.476151 -2.534524 1.570533 13 1 0 -1.263746 -0.387722 2.547828 14 6 0 2.782540 -0.510278 -0.799730 15 1 0 3.141129 -1.451592 -1.191562 16 1 0 3.465679 0.308764 -0.975605 17 6 0 1.727872 2.088778 0.193060 18 1 0 1.367590 3.023573 0.594701 19 1 0 2.647066 2.196519 -0.362519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.428132 0.000000 3 O 1.460054 2.604809 0.000000 4 C 2.767002 3.904708 2.893390 0.000000 5 C 3.117881 4.410932 2.484648 1.488032 0.000000 6 H 2.800568 3.118328 3.734617 2.194954 3.486930 7 C 2.332173 2.998555 2.895775 1.477912 2.506268 8 C 2.983711 4.044982 1.993810 2.517701 1.486967 9 C 3.074691 3.708952 2.549259 2.893079 2.483890 10 C 2.759709 3.151021 2.950443 2.482650 2.861635 11 H 3.657213 4.700674 2.354943 3.487162 2.209371 12 H 3.837553 4.221621 3.227447 3.977596 3.466839 13 H 3.411641 3.354745 3.794435 3.465848 3.950279 14 C 4.226452 5.599390 3.431081 2.497451 1.340315 15 H 4.865750 6.220645 3.807149 3.495208 2.135233 16 H 4.820787 6.208222 4.239369 2.788822 2.137140 17 C 3.655482 4.746300 3.978847 1.341582 2.491916 18 H 4.036924 4.890756 4.674445 2.135458 3.490254 19 H 4.413525 5.620412 4.519059 2.137801 2.779501 6 7 8 9 10 6 H 0.000000 7 C 1.091782 0.000000 8 C 3.853817 2.765228 0.000000 9 C 3.418061 2.425537 1.379722 0.000000 10 C 2.148615 1.380612 2.404735 1.420575 0.000000 11 H 4.921343 3.839042 1.091119 2.160248 3.402381 12 H 4.303277 3.400347 2.154824 1.085996 2.173722 13 H 2.487554 2.153221 3.386742 2.170736 1.092116 14 C 4.666878 3.769159 2.454779 3.647869 4.173663 15 H 5.608534 4.639793 2.715165 4.004689 4.818697 16 H 4.960521 4.227978 3.464773 4.566688 4.874850 17 C 2.668982 2.458317 3.779378 4.223141 3.675615 18 H 2.483981 2.727802 4.652874 4.877600 4.049716 19 H 3.748127 3.464288 4.233040 4.920762 4.589711 11 12 13 14 15 11 H 0.000000 12 H 2.516127 0.000000 13 H 4.297947 2.486799 0.000000 14 C 2.688548 4.509412 5.252962 0.000000 15 H 2.506415 4.678315 5.875184 1.080828 0.000000 16 H 3.767101 5.486815 5.938615 1.080945 1.803004 17 C 4.662212 5.303780 4.541781 2.975408 4.055699 18 H 5.603098 5.936671 4.730282 4.053964 5.134518 19 H 4.953613 5.989487 5.517507 2.745225 3.773609 16 17 18 19 16 H 0.000000 17 C 2.748491 0.000000 18 H 3.773331 1.079333 0.000000 19 H 2.147003 1.079442 1.799263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5525965 0.9380735 0.8570691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4273047162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= -0.008348 0.000049 -0.007839 Rot= 0.999999 -0.000733 -0.000757 -0.000747 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.612987879413E-02 A.U. after 18 cycles NFock= 17 Conv=0.68D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=9.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=4.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.81D-05 Max=7.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.51D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.17D-06 Max=8.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.41D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.21D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.71D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.21D-09 Max=4.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002367756 -0.000221023 -0.002265846 2 8 -0.000280315 0.000505667 -0.000137972 3 8 -0.002415034 0.001025559 -0.003239594 4 6 0.000146176 -0.000158701 0.000257439 5 6 0.000311072 -0.000323834 0.000438722 6 1 0.000121090 0.000022894 0.000147173 7 6 0.001682323 0.000438868 0.002331932 8 6 0.002900092 -0.001174300 0.002450865 9 6 0.000145375 -0.000289310 0.000253453 10 6 -0.000097850 0.000083433 0.000269659 11 1 0.000296106 -0.000126182 0.000242357 12 1 -0.000105908 0.000077767 -0.000092994 13 1 -0.000062554 -0.000025065 -0.000134050 14 6 -0.000074770 0.000220127 -0.000194792 15 1 0.000030043 0.000017055 0.000031681 16 1 -0.000074440 0.000031820 -0.000117723 17 6 -0.000117366 -0.000096686 -0.000175678 18 1 0.000008453 -0.000008274 0.000008434 19 1 -0.000044736 0.000000185 -0.000073066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239594 RMS 0.000973037 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 = 0.000006779 at pt 16 Maximum DWI gradient std dev = 0.043761106 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30313 NET REACTION COORDINATE UP TO THIS POINT = 0.30313 # 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 16 0 -1.355955 0.371240 -0.783049 2 8 0 -2.709932 0.493416 -0.350348 3 8 0 -0.627523 -0.820118 -1.180447 4 6 0 1.105653 0.914193 0.380411 5 6 0 1.614419 -0.377072 -0.156595 6 1 0 -0.556314 1.769613 1.531610 7 6 0 -0.132052 0.825985 1.183002 8 6 0 0.768503 -1.568800 0.109271 9 6 0 -0.063252 -1.601357 1.201446 10 6 0 -0.520284 -0.365207 1.749599 11 1 0 0.970540 -2.462398 -0.482865 12 1 0 -0.487150 -2.533060 1.565226 13 1 0 -1.272477 -0.390051 2.540899 14 6 0 2.782461 -0.508740 -0.801347 15 1 0 3.143638 -1.450351 -1.190067 16 1 0 3.460677 0.312417 -0.984977 17 6 0 1.727206 2.088242 0.191681 18 1 0 1.368068 3.022948 0.594690 19 1 0 2.643638 2.196557 -0.368575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426678 0.000000 3 O 1.451852 2.598242 0.000000 4 C 2.776320 3.907653 2.906547 0.000000 5 C 3.126586 4.415348 2.504170 1.488148 0.000000 6 H 2.820021 3.131855 3.750604 2.195253 3.488606 7 C 2.360104 3.017819 2.922505 1.477785 2.508391 8 C 3.012194 4.069827 2.042739 2.520405 1.485420 9 C 3.082280 3.714977 2.569465 2.892825 2.481477 10 C 2.766768 3.153025 2.967088 2.480970 2.861935 11 H 3.678614 4.722316 2.395310 3.487818 2.206721 12 H 3.834603 4.215417 3.239227 3.977986 3.468363 13 H 3.411036 3.347551 3.801228 3.467602 3.951051 14 C 4.230979 5.601258 3.445093 2.496592 1.340658 15 H 4.871365 6.224760 3.823473 3.494403 2.135065 16 H 4.821222 6.205797 4.246672 2.787930 2.137821 17 C 3.661158 4.746099 3.985730 1.341766 2.492347 18 H 4.043516 4.890982 4.680027 2.135795 3.490738 19 H 4.415917 5.617983 4.523269 2.137951 2.779891 6 7 8 9 10 6 H 0.000000 7 C 1.091769 0.000000 8 C 3.863054 2.774687 0.000000 9 C 3.422800 2.428387 1.373217 0.000000 10 C 2.146222 1.375024 2.408378 1.427382 0.000000 11 H 4.929433 3.847633 1.090854 2.155695 3.406562 12 H 4.303360 3.399319 2.150876 1.086322 2.175932 13 H 2.489116 2.150162 3.386423 2.173389 1.092047 14 C 4.667011 3.770081 2.451321 3.647338 4.175650 15 H 5.609397 4.641477 2.709903 4.003284 4.821151 16 H 4.959118 4.227480 3.461813 4.567390 4.877000 17 C 2.666721 2.456186 3.781515 4.223566 3.673926 18 H 2.480305 2.724540 4.656098 4.878629 4.047132 19 H 3.746022 3.462704 4.233483 4.921014 4.589085 11 12 13 14 15 11 H 0.000000 12 H 2.514861 0.000000 13 H 4.297545 2.482169 0.000000 14 C 2.683518 4.515406 5.256159 0.000000 15 H 2.499346 4.684711 5.877619 1.080826 0.000000 16 H 3.761980 5.494143 5.943736 1.080738 1.802754 17 C 4.662176 5.305321 4.545202 2.973883 4.054275 18 H 5.604299 5.937423 4.733790 4.052436 5.133070 19 H 4.951584 5.992554 5.521914 2.743208 3.771576 16 17 18 19 16 H 0.000000 17 C 2.746452 0.000000 18 H 3.771119 1.079385 0.000000 19 H 2.144175 1.079568 1.799411 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5454101 0.9333173 0.8547649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0329047292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000027 -0.000018 0.000012 Rot= 1.000000 0.000031 0.000009 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.535066027987E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=9.58D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.49D-05 Max=7.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.35D-05 Max=3.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.69D-06 Max=8.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=9.99D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.16D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.85D-09 Max=4.07D-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 16 -0.003678554 -0.000597342 -0.003842740 2 8 -0.000547559 0.000879188 -0.000170141 3 8 -0.003884802 0.001793722 -0.005105458 4 6 0.000333406 -0.000295176 0.000542589 5 6 0.000554973 -0.000471849 0.000813664 6 1 0.000202771 0.000041161 0.000248599 7 6 0.002614575 0.000398421 0.003762801 8 6 0.004339066 -0.001796220 0.004086883 9 6 0.000382524 -0.000432802 0.000219702 10 6 -0.000089090 0.000313091 0.000360289 11 1 0.000452651 -0.000182647 0.000384250 12 1 -0.000176899 0.000073243 -0.000118924 13 1 -0.000130969 -0.000039497 -0.000163401 14 6 -0.000061970 0.000392047 -0.000384844 15 1 0.000052761 0.000031353 0.000034774 16 1 -0.000121778 0.000061296 -0.000195278 17 6 -0.000171360 -0.000153462 -0.000347233 18 1 0.000011161 -0.000014943 0.000001084 19 1 -0.000080907 0.000000417 -0.000126616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105458 RMS 0.001553125 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 = 0.000004744 at pt 14 Maximum DWI gradient std dev = 0.026265107 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30312 NET REACTION COORDINATE UP TO THIS POINT = 0.60626 # 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 16 0 -1.361737 0.370019 -0.789478 2 8 0 -2.711957 0.496388 -0.350787 3 8 0 -0.640166 -0.813978 -1.196745 4 6 0 1.107383 0.912772 0.382970 5 6 0 1.616790 -0.378905 -0.152804 6 1 0 -0.546102 1.771417 1.544105 7 6 0 -0.121089 0.826669 1.199518 8 6 0 0.786415 -1.576504 0.127624 9 6 0 -0.060845 -1.603589 1.201352 10 6 0 -0.520616 -0.362591 1.751044 11 1 0 0.992032 -2.469875 -0.463360 12 1 0 -0.496908 -2.531805 1.560560 13 1 0 -1.280554 -0.392134 2.534657 14 6 0 2.782424 -0.507007 -0.803226 15 1 0 3.146420 -1.448792 -1.188881 16 1 0 3.455087 0.316537 -0.995348 17 6 0 1.726511 2.087628 0.190044 18 1 0 1.368513 3.022270 0.594339 19 1 0 2.639696 2.196617 -0.375556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425312 0.000000 3 O 1.445122 2.593264 0.000000 4 C 2.786712 3.911410 2.920803 0.000000 5 C 3.136536 4.420789 2.524470 1.488281 0.000000 6 H 2.841617 3.147577 3.769002 2.195340 3.490199 7 C 2.388272 3.037289 2.950126 1.477602 2.510460 8 C 3.040490 4.094431 2.090582 2.522840 1.484051 9 C 3.090445 3.721214 2.590360 2.892504 2.479526 10 C 2.774609 3.155553 2.984544 2.479629 2.862413 11 H 3.702914 4.746674 2.438015 3.488822 2.204296 12 H 3.832908 4.210658 3.251797 3.978138 3.469627 13 H 3.411355 3.341283 3.809385 3.469118 3.951864 14 C 4.235969 5.603546 3.458788 2.495716 1.340956 15 H 4.877609 6.229503 3.839438 3.493619 2.134920 16 H 4.821517 6.203244 4.253201 2.786929 2.138424 17 C 3.667004 4.746002 3.992952 1.341949 2.492663 18 H 4.050142 4.891173 4.686104 2.136082 3.491111 19 H 4.418060 5.615298 4.527199 2.138131 2.780156 6 7 8 9 10 6 H 0.000000 7 C 1.091753 0.000000 8 C 3.871769 2.783481 0.000000 9 C 3.426897 2.431006 1.368019 0.000000 10 C 2.144169 1.370453 2.411931 1.433049 0.000000 11 H 4.938049 3.856346 1.090711 2.151805 3.410621 12 H 4.303535 3.398668 2.147749 1.086631 2.177691 13 H 2.490294 2.147658 3.386577 2.175551 1.091984 14 C 4.666934 3.770951 2.448338 3.647603 4.177946 15 H 5.610141 4.643145 2.705387 4.002964 4.823914 16 H 4.957319 4.226903 3.459260 4.568824 4.879559 17 C 2.664253 2.454116 3.783325 4.224035 3.672857 18 H 2.476376 2.721363 4.658904 4.879560 4.045251 19 H 3.743688 3.461149 4.233708 4.921497 4.589068 11 12 13 14 15 11 H 0.000000 12 H 2.513370 0.000000 13 H 4.297646 2.478137 0.000000 14 C 2.678407 4.521207 5.259511 0.000000 15 H 2.492063 4.691075 5.880422 1.080825 0.000000 16 H 3.756826 5.501271 5.948903 1.080560 1.802531 17 C 4.662320 5.306701 4.548503 2.972149 4.052634 18 H 5.605722 5.938108 4.737145 4.050695 5.131396 19 H 4.949611 5.995399 5.526240 2.740959 3.769254 16 17 18 19 16 H 0.000000 17 C 2.744065 0.000000 18 H 3.768539 1.079432 0.000000 19 H 2.140959 1.079670 1.799529 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5379073 0.9282757 0.8523119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6167723864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000078 -0.000023 0.000047 Rot= 1.000000 0.000039 -0.000002 -0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.430757114219E-02 A.U. after 15 cycles NFock= 14 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=1.41D-02 Max=1.57D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.19D-06 Max=8.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.31D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.23D-08 Max=8.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.78D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=3.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004609027 -0.000635496 -0.004798887 2 8 -0.000800478 0.001180364 -0.000135032 3 8 -0.004468650 0.001937937 -0.006248791 4 6 0.000550734 -0.000404350 0.000858671 5 6 0.000837112 -0.000564445 0.001172647 6 1 0.000275207 0.000042034 0.000335422 7 6 0.003121236 0.000330788 0.004448565 8 6 0.004968124 -0.001982265 0.004834637 9 6 0.000432350 -0.000465167 0.000313979 10 6 -0.000102878 0.000308544 0.000458795 11 1 0.000567354 -0.000213761 0.000505984 12 1 -0.000187099 0.000064676 -0.000117711 13 1 -0.000151623 -0.000041589 -0.000162128 14 6 -0.000038423 0.000528676 -0.000552260 15 1 0.000069422 0.000045569 0.000028114 16 1 -0.000157778 0.000085765 -0.000255729 17 6 -0.000206685 -0.000199368 -0.000501731 18 1 0.000011301 -0.000018599 -0.000011313 19 1 -0.000110197 0.000000686 -0.000173235 ------------------------------------------------------------------- Cartesian Forces: Max 0.006248791 RMS 0.001861567 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 = 0.000003332 at pt 67 Maximum DWI gradient std dev = 0.014772736 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30316 NET REACTION COORDINATE UP TO THIS POINT = 0.90941 # 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 16 0 -1.367923 0.368993 -0.796161 2 8 0 -2.714326 0.499732 -0.351058 3 8 0 -0.652235 -0.808575 -1.213552 4 6 0 1.109669 0.911172 0.386338 5 6 0 1.619877 -0.380819 -0.148252 6 1 0 -0.534287 1.772867 1.558454 7 6 0 -0.110030 0.827140 1.215718 8 6 0 0.803726 -1.583502 0.145467 9 6 0 -0.058800 -1.605546 1.201860 10 6 0 -0.520988 -0.360660 1.752695 11 1 0 1.015427 -2.477933 -0.441641 12 1 0 -0.505285 -2.530824 1.556632 13 1 0 -1.287894 -0.393957 2.529243 14 6 0 2.782450 -0.505052 -0.805426 15 1 0 3.149419 -1.446837 -1.188245 16 1 0 3.448904 0.321157 -1.006744 17 6 0 1.725778 2.086940 0.188095 18 1 0 1.368847 3.021582 0.593439 19 1 0 2.635201 2.196676 -0.383547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424083 0.000000 3 O 1.439824 2.589940 0.000000 4 C 2.798343 3.916118 2.936237 0.000000 5 C 3.147849 4.427394 2.545650 1.488401 0.000000 6 H 2.865314 3.165388 3.789694 2.195214 3.491651 7 C 2.416579 3.056852 2.978407 1.477362 2.512400 8 C 3.068381 4.118627 2.137117 2.524880 1.482842 9 C 3.099145 3.727676 2.611809 2.892105 2.478047 10 C 2.783228 3.158604 3.002745 2.478615 2.863094 11 H 3.729749 4.773443 2.482680 3.490052 2.202119 12 H 3.832587 4.207543 3.265220 3.978066 3.470658 13 H 3.412742 3.336094 3.818964 3.470405 3.952756 14 C 4.241420 5.606300 3.472140 2.494832 1.341226 15 H 4.884399 6.234864 3.854944 3.492864 2.134825 16 H 4.821665 6.200582 4.258921 2.785823 2.138952 17 C 3.673021 4.745992 4.000446 1.342133 2.492825 18 H 4.056738 4.891227 4.692558 2.136327 3.491339 19 H 4.419918 5.612318 4.530748 2.138338 2.780238 6 7 8 9 10 6 H 0.000000 7 C 1.091724 0.000000 8 C 3.879693 2.791340 0.000000 9 C 3.430295 2.433265 1.363966 0.000000 10 C 2.142392 1.366784 2.415240 1.437629 0.000000 11 H 4.946847 3.864842 1.090652 2.148516 3.414458 12 H 4.303789 3.398290 2.145301 1.086900 2.179059 13 H 2.491080 2.145644 3.387074 2.177284 1.091916 14 C 4.666646 3.771764 2.445936 3.648697 4.180614 15 H 5.610752 4.644784 2.701803 4.003806 4.827089 16 H 4.955150 4.226271 3.457207 4.571007 4.882563 17 C 2.661657 2.452203 3.784725 4.224559 3.672421 18 H 2.472339 2.718434 4.661205 4.880438 4.044121 19 H 3.741208 3.459707 4.233663 4.922200 4.589665 11 12 13 14 15 11 H 0.000000 12 H 2.511665 0.000000 13 H 4.298185 2.474803 0.000000 14 C 2.673382 4.526839 5.263084 0.000000 15 H 2.484853 4.697471 5.883707 1.080822 0.000000 16 H 3.751807 5.508203 5.954145 1.080422 1.802343 17 C 4.662535 5.307946 4.551707 2.970196 4.050759 18 H 5.607224 5.938799 4.740413 4.048734 5.129484 19 H 4.947627 5.998017 5.530497 2.738430 3.766583 16 17 18 19 16 H 0.000000 17 C 2.741312 0.000000 18 H 3.765570 1.079472 0.000000 19 H 2.137301 1.079753 1.799618 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5301486 0.9229561 0.8497192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1808384400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000126 -0.000025 0.000076 Rot= 1.000000 0.000048 -0.000015 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.313978146653E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.42D-02 Max=1.62D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.48D-04 Max=3.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.91D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.95D-05 Max=3.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.72D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.91D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.36D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.65D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=3.92D-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 16 -0.005140181 -0.000617143 -0.005313076 2 8 -0.000977574 0.001395612 -0.000080097 3 8 -0.004572076 0.001867737 -0.006777473 4 6 0.000759955 -0.000478680 0.001146378 5 6 0.001091147 -0.000605897 0.001460508 6 1 0.000325555 0.000034434 0.000394373 7 6 0.003308899 0.000211870 0.004652726 8 6 0.005053569 -0.001921140 0.005062009 9 6 0.000427661 -0.000443602 0.000412161 10 6 -0.000108311 0.000233591 0.000523566 11 1 0.000628740 -0.000219669 0.000587938 12 1 -0.000170150 0.000051438 -0.000102559 13 1 -0.000150427 -0.000038331 -0.000144939 14 6 -0.000018622 0.000624957 -0.000682198 15 1 0.000077182 0.000058453 0.000012017 16 1 -0.000182669 0.000100067 -0.000291509 17 6 -0.000229223 -0.000233527 -0.000625708 18 1 0.000007999 -0.000019451 -0.000028365 19 1 -0.000131475 -0.000000717 -0.000205751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777473 RMS 0.001987490 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 = 0.000002199 at pt 45 Maximum DWI gradient std dev = 0.010094105 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30318 NET REACTION COORDINATE UP TO THIS POINT = 1.21259 # 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 16 0 -1.374454 0.368078 -0.803081 2 8 0 -2.716968 0.503431 -0.351183 3 8 0 -0.663802 -0.803724 -1.230704 4 6 0 1.112525 0.909409 0.390505 5 6 0 1.623655 -0.382784 -0.142972 6 1 0 -0.521172 1.773920 1.574289 7 6 0 -0.098963 0.827319 1.231546 8 6 0 0.820369 -1.589800 0.162850 9 6 0 -0.057017 -1.607276 1.202873 10 6 0 -0.521374 -0.359305 1.754510 11 1 0 1.040135 -2.486262 -0.418164 12 1 0 -0.512348 -2.530125 1.553425 13 1 0 -1.294547 -0.395558 2.524587 14 6 0 2.782514 -0.502906 -0.807932 15 1 0 3.152477 -1.444484 -1.188349 16 1 0 3.442218 0.326168 -1.018907 17 6 0 1.724997 2.086184 0.185847 18 1 0 1.368985 3.020923 0.591859 19 1 0 2.630224 2.196683 -0.392397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422981 0.000000 3 O 1.435621 2.587993 0.000000 4 C 2.811184 3.921726 2.952708 0.000000 5 C 3.160410 4.435057 2.567647 1.488494 0.000000 6 H 2.890739 3.184824 3.812163 2.194924 3.492941 7 C 2.444890 3.076342 3.006995 1.477089 2.514172 8 C 3.095732 4.142294 2.182354 2.526506 1.481784 9 C 3.108298 3.734369 2.633663 2.891622 2.476961 10 C 2.792509 3.162102 3.021473 2.477857 2.863937 11 H 3.758411 4.801934 2.528745 3.491385 2.200193 12 H 3.833526 4.205989 3.279447 3.977812 3.471504 13 H 3.415099 3.331894 3.829707 3.471490 3.953725 14 C 4.247236 5.609423 3.485157 2.493942 1.341475 15 H 4.891515 6.240641 3.869929 3.492134 2.134788 16 H 4.821687 6.197810 4.263908 2.784615 2.139404 17 C 3.679193 4.746004 4.008060 1.342313 2.492828 18 H 4.063238 4.891022 4.699137 2.136540 3.491425 19 H 4.421527 5.609034 4.533852 2.138555 2.780116 6 7 8 9 10 6 H 0.000000 7 C 1.091690 0.000000 8 C 3.886709 2.798168 0.000000 9 C 3.433056 2.435125 1.360794 0.000000 10 C 2.140825 1.363818 2.418217 1.441305 0.000000 11 H 4.955471 3.872842 1.090650 2.145721 3.418006 12 H 4.304104 3.398076 2.143371 1.087135 2.180131 13 H 2.491548 2.144016 3.387756 2.178686 1.091847 14 C 4.666182 3.772516 2.444130 3.650466 4.183587 15 H 5.611238 4.646380 2.699183 4.005658 4.830654 16 H 4.952688 4.225595 3.455659 4.573747 4.885875 17 C 2.659051 2.450522 3.785728 4.225111 3.672506 18 H 2.468376 2.715874 4.663024 4.881295 4.043657 19 H 3.738700 3.458440 4.233359 4.923033 4.590736 11 12 13 14 15 11 H 0.000000 12 H 2.509838 0.000000 13 H 4.299019 2.472118 0.000000 14 C 2.668615 4.532299 5.266843 0.000000 15 H 2.477999 4.703922 5.887459 1.080814 0.000000 16 H 3.747087 5.514879 5.959378 1.080317 1.802185 17 C 4.662738 5.309075 4.554821 2.968051 4.048670 18 H 5.608687 5.939541 4.743647 4.046585 5.127362 19 H 4.945606 6.000391 5.534649 2.735625 3.763561 16 17 18 19 16 H 0.000000 17 C 2.738236 0.000000 18 H 3.762255 1.079503 0.000000 19 H 2.133231 1.079821 1.799682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5222487 0.9174196 0.8470225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7318581436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000162 -0.000027 0.000096 Rot= 1.000000 0.000055 -0.000026 -0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.193602714461E-02 A.U. after 15 cycles NFock= 14 Conv=0.37D-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=1.42D-02 Max=1.68D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.70D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.77D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.29D-06 Max=8.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=8.32D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.60D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.31D-09 Max=3.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005375300 -0.000595085 -0.005518360 2 8 -0.001074643 0.001533072 -0.000027699 3 8 -0.004424490 0.001724284 -0.006888991 4 6 0.000936690 -0.000519915 0.001376582 5 6 0.001291217 -0.000611247 0.001665287 6 1 0.000353055 0.000022304 0.000424730 7 6 0.003293997 0.000081250 0.004569168 8 6 0.004848370 -0.001745412 0.004989634 9 6 0.000407704 -0.000402405 0.000495235 10 6 -0.000102736 0.000140036 0.000558490 11 1 0.000645489 -0.000207010 0.000631169 12 1 -0.000142608 0.000038110 -0.000082961 13 1 -0.000138939 -0.000033426 -0.000123540 14 6 -0.000010210 0.000679396 -0.000770329 15 1 0.000076596 0.000068245 -0.000009296 16 1 -0.000196544 0.000105827 -0.000305720 17 6 -0.000244876 -0.000256204 -0.000712532 18 1 0.000001804 -0.000018325 -0.000047192 19 1 -0.000144574 -0.000003496 -0.000223674 ------------------------------------------------------------------- Cartesian Forces: Max 0.006888991 RMS 0.002001374 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= -0.0004018293 Current lowest Hessian eigenvalue = 0.0000626530 Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001369 at pt 45 Maximum DWI gradient std dev = 0.007784553 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30319 NET REACTION COORDINATE UP TO THIS POINT = 1.51579 # 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 16 0 -1.381275 0.367209 -0.810216 2 8 0 -2.719807 0.507457 -0.351189 3 8 0 -0.674952 -0.799267 -1.248078 4 6 0 1.115934 0.907511 0.395425 5 6 0 1.628071 -0.384774 -0.137025 6 1 0 -0.507104 1.774562 1.591201 7 6 0 -0.087958 0.827180 1.246970 8 6 0 0.836360 -1.595454 0.179830 9 6 0 -0.055389 -1.608830 1.204313 10 6 0 -0.521741 -0.358423 1.756458 11 1 0 1.065596 -2.494586 -0.393408 12 1 0 -0.518225 -2.529691 1.550874 13 1 0 -1.300602 -0.396981 2.520573 14 6 0 2.782585 -0.500616 -0.810712 15 1 0 3.155430 -1.441771 -1.189320 16 1 0 3.435139 0.331439 -1.031566 17 6 0 1.724157 2.085369 0.183336 18 1 0 1.368839 3.020325 0.589518 19 1 0 2.624855 2.196600 -0.401904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421985 0.000000 3 O 1.432230 2.587154 0.000000 4 C 2.825163 3.928153 2.970095 0.000000 5 C 3.174087 4.443645 2.590397 1.488552 0.000000 6 H 2.917468 3.205384 3.835918 2.194518 3.494062 7 C 2.473107 3.095636 3.035648 1.476801 2.515757 8 C 3.122521 4.165397 2.226408 2.527741 1.480861 9 C 3.117856 3.741306 2.655836 2.891067 2.476194 10 C 2.802349 3.165979 3.040568 2.477293 2.864902 11 H 3.788243 4.831493 2.575670 3.492714 2.198503 12 H 3.835575 4.205838 3.294398 3.977423 3.472212 13 H 3.418282 3.328538 3.841353 3.472405 3.954756 14 C 4.253334 5.612814 3.497863 2.493053 1.341706 15 H 4.898757 6.246628 3.884339 3.491430 2.134805 16 H 4.821630 6.194937 4.268281 2.783320 2.139780 17 C 3.685502 4.745981 4.015694 1.342485 2.492684 18 H 4.069571 4.890446 4.705649 2.136731 3.491385 19 H 4.422947 5.605460 4.536513 2.138767 2.779790 6 7 8 9 10 6 H 0.000000 7 C 1.091655 0.000000 8 C 3.892797 2.803981 0.000000 9 C 3.435268 2.436601 1.358293 0.000000 10 C 2.139428 1.361397 2.420834 1.444252 0.000000 11 H 4.963636 3.880162 1.090683 2.143335 3.421221 12 H 4.304456 3.397951 2.141836 1.087340 2.180982 13 H 2.491781 2.142694 3.388513 2.179833 1.091779 14 C 4.665583 3.773210 2.442874 3.652746 4.186782 15 H 5.611617 4.647926 2.697458 4.008335 4.834546 16 H 4.950029 4.224891 3.454570 4.576853 4.889365 17 C 2.656541 2.449106 3.786377 4.225669 3.672995 18 H 2.464641 2.713740 4.664418 4.882158 4.043758 19 H 3.736275 3.457377 4.232824 4.923914 4.592138 11 12 13 14 15 11 H 0.000000 12 H 2.507978 0.000000 13 H 4.300014 2.469996 0.000000 14 C 2.664227 4.537573 5.270731 0.000000 15 H 2.471700 4.710411 5.891613 1.080801 0.000000 16 H 3.742779 5.521245 5.964522 1.080241 1.802054 17 C 4.662867 5.310105 4.557840 2.965758 4.046411 18 H 5.610022 5.940362 4.746880 4.044298 5.125083 19 H 4.943540 6.002509 5.538659 2.732577 3.760223 16 17 18 19 16 H 0.000000 17 C 2.734907 0.000000 18 H 3.758672 1.079526 0.000000 19 H 2.128816 1.079877 1.799727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5142895 0.9117216 0.8442481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2751312078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000186 -0.000027 0.000107 Rot= 1.000000 0.000061 -0.000037 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.749293687647E-03 A.U. after 14 cycles NFock= 13 Conv=0.95D-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=1.42D-02 Max=1.72D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.54D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.91D-06 Max=8.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.68D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.96D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.58D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=3.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005402396 -0.000579623 -0.005515250 2 8 -0.001105282 0.001604304 0.000013110 3 8 -0.004166278 0.001571581 -0.006740117 4 6 0.001069097 -0.000532329 0.001536901 5 6 0.001429714 -0.000592714 0.001789379 6 1 0.000360763 0.000009024 0.000431098 7 6 0.003158696 -0.000037668 0.004328953 8 6 0.004511587 -0.001534560 0.004761096 9 6 0.000395218 -0.000359638 0.000556130 10 6 -0.000084805 0.000055383 0.000569431 11 1 0.000630104 -0.000183633 0.000642147 12 1 -0.000113553 0.000026570 -0.000063899 13 1 -0.000123852 -0.000028609 -0.000103606 14 6 -0.000014081 0.000694903 -0.000817026 15 1 0.000069582 0.000074041 -0.000031351 16 1 -0.000201165 0.000104721 -0.000303344 17 6 -0.000256683 -0.000268581 -0.000760133 18 1 -0.000006248 -0.000016208 -0.000064857 19 1 -0.000150418 -0.000006962 -0.000228662 ------------------------------------------------------------------- Cartesian Forces: Max 0.006740117 RMS 0.001949844 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 = 0.000000811 at pt 45 Maximum DWI gradient std dev = 0.006323518 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 1.81900 # 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 16 0 -1.388341 0.366354 -0.817538 2 8 0 -2.722781 0.511770 -0.351103 3 8 0 -0.685785 -0.795080 -1.265593 4 6 0 1.119852 0.905510 0.401015 5 6 0 1.633056 -0.386770 -0.130490 6 1 0 -0.492417 1.774800 1.608803 7 6 0 -0.077068 0.826733 1.261980 8 6 0 0.851766 -1.600540 0.196466 9 6 0 -0.053809 -1.610255 1.206120 10 6 0 -0.522047 -0.357924 1.758512 11 1 0 1.091354 -2.502701 -0.367814 12 1 0 -0.523051 -2.529497 1.548904 13 1 0 -1.306142 -0.398272 2.517064 14 6 0 2.782634 -0.498242 -0.813714 15 1 0 3.158132 -1.438774 -1.191192 16 1 0 3.427775 0.336832 -1.044476 17 6 0 1.723249 2.084508 0.180616 18 1 0 1.368339 3.019804 0.586412 19 1 0 2.619189 2.196405 -0.411847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421069 0.000000 3 O 1.429429 2.587180 0.000000 4 C 2.840175 3.935293 2.988296 0.000000 5 C 3.188742 4.453017 2.613848 1.488578 0.000000 6 H 2.945086 3.226608 3.860548 2.194044 3.495020 7 C 2.501156 3.114648 3.064219 1.476510 2.517159 8 C 3.148803 4.187967 2.269459 2.528635 1.480052 9 C 3.127803 3.748512 2.678296 2.890458 2.475673 10 C 2.812664 3.170185 3.059922 2.476872 2.865944 11 H 3.818719 4.861577 2.623013 3.493967 2.197027 12 H 3.838585 4.206917 3.309997 3.976940 3.472815 13 H 3.422131 3.325872 3.853673 3.473177 3.955827 14 C 4.259645 5.616380 3.510305 2.492174 1.341920 15 H 4.905968 6.252640 3.898150 3.490756 2.134867 16 H 4.821550 6.191987 4.272177 2.781969 2.140090 17 C 3.691931 4.745883 4.023306 1.342647 2.492416 18 H 4.075679 4.889420 4.711973 2.136905 3.491242 19 H 4.424248 5.601635 4.538802 2.138964 2.779283 6 7 8 9 10 6 H 0.000000 7 C 1.091619 0.000000 8 C 3.898005 2.808862 0.000000 9 C 3.437024 2.437740 1.356304 0.000000 10 C 2.138177 1.359398 2.423106 1.446623 0.000000 11 H 4.971152 3.886716 1.090737 2.141290 3.424090 12 H 4.304823 3.397869 2.140600 1.087518 2.181666 13 H 2.491853 2.141612 3.389276 2.180783 1.091712 14 C 4.664897 3.773852 2.442085 3.655368 4.190102 15 H 5.611910 4.649419 2.696496 4.011618 4.838668 16 H 4.947277 4.224176 3.453864 4.580148 4.892906 17 C 2.654206 2.447955 3.786729 4.226212 3.673770 18 H 2.461246 2.712039 4.665457 4.883032 4.044308 19 H 3.734014 3.456515 4.232095 4.924774 4.593737 11 12 13 14 15 11 H 0.000000 12 H 2.506158 0.000000 13 H 4.301061 2.468336 0.000000 14 C 2.660284 4.542633 5.274672 0.000000 15 H 2.466063 4.716875 5.896062 1.080782 0.000000 16 H 3.738941 5.527250 5.969499 1.080188 1.801946 17 C 4.662891 5.311038 4.560745 2.963374 4.044040 18 H 5.611179 5.941254 4.750107 4.041934 5.122710 19 H 4.941439 6.004363 5.542481 2.729347 3.756643 16 17 18 19 16 H 0.000000 17 C 2.731416 0.000000 18 H 3.754918 1.079542 0.000000 19 H 2.124157 1.079926 1.799758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5063247 0.9059085 0.8414127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8144608689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000200 -0.000027 0.000112 Rot= 1.000000 0.000065 -0.000045 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.390298831007E-03 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.42D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.47D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.56D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.60D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.56D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005290978 -0.000563197 -0.005375839 2 8 -0.001088971 0.001621978 0.000041016 3 8 -0.003874364 0.001429725 -0.006444291 4 6 0.001154595 -0.000521842 0.001627818 5 6 0.001509922 -0.000559692 0.001843403 6 1 0.000353493 -0.000003242 0.000419980 7 6 0.002957816 -0.000133138 0.004012097 8 6 0.004133128 -0.001328617 0.004459569 9 6 0.000398267 -0.000321897 0.000597225 10 6 -0.000054996 -0.000011594 0.000563008 11 1 0.000594882 -0.000156210 0.000629473 12 1 -0.000086663 0.000017389 -0.000047183 13 1 -0.000108162 -0.000024530 -0.000087081 14 6 -0.000026979 0.000677200 -0.000826074 15 1 0.000058639 0.000075716 -0.000050489 16 1 -0.000198764 0.000098604 -0.000289773 17 6 -0.000265492 -0.000272347 -0.000770403 18 1 -0.000014930 -0.000013971 -0.000079024 19 1 -0.000150441 -0.000010337 -0.000223431 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444291 RMS 0.001861936 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 = 0.000000454 at pt 45 Maximum DWI gradient std dev = 0.005507586 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 2.12222 # 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 16 0 -1.395616 0.365500 -0.825023 2 8 0 -2.725842 0.516331 -0.350947 3 8 0 -0.696405 -0.791075 -1.283213 4 6 0 1.124219 0.903441 0.407178 5 6 0 1.638536 -0.388753 -0.123452 6 1 0 -0.477402 1.774660 1.626768 7 6 0 -0.066331 0.826010 1.276569 8 6 0 0.866676 -1.605147 0.212816 9 6 0 -0.052171 -1.611592 1.208258 10 6 0 -0.522246 -0.357731 1.760651 11 1 0 1.117077 -2.510477 -0.341732 12 1 0 -0.526936 -2.529511 1.547456 13 1 0 -1.311232 -0.399471 2.513941 14 6 0 2.782639 -0.495848 -0.816876 15 1 0 3.160479 -1.435595 -1.193906 16 1 0 3.420225 0.342213 -1.057439 17 6 0 1.722266 2.083612 0.177756 18 1 0 1.367438 3.019361 0.582603 19 1 0 2.613316 2.196098 -0.422004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.420211 0.000000 3 O 1.427060 2.587865 0.000000 4 C 2.856093 3.943041 3.007237 0.000000 5 C 3.204243 4.463040 2.637964 1.488575 0.000000 6 H 2.973235 3.248112 3.885736 2.193539 3.495829 7 C 2.528983 3.133322 3.092643 1.476227 2.518389 8 C 3.174669 4.210069 2.311717 2.529253 1.479344 9 C 3.138147 3.756021 2.701057 2.889812 2.475334 10 C 2.823393 3.174691 3.079484 2.476548 2.867016 11 H 3.849472 4.891797 2.670476 3.495104 2.195741 12 H 3.842441 4.209071 3.326194 3.976394 3.473334 13 H 3.426512 3.323763 3.866490 3.473824 3.956904 14 C 4.266123 5.620050 3.522552 2.491320 1.342117 15 H 4.913046 6.258544 3.911386 3.490117 2.134962 16 H 4.821502 6.188989 4.275740 2.780597 2.140341 17 C 3.698468 4.745689 4.030909 1.342796 2.492053 18 H 4.081527 4.887905 4.718065 2.137065 3.491024 19 H 4.425500 5.597614 4.540830 2.139139 2.778631 6 7 8 9 10 6 H 0.000000 7 C 1.091584 0.000000 8 C 3.902423 2.812934 0.000000 9 C 3.438412 2.438600 1.354705 0.000000 10 C 2.137061 1.357732 2.425066 1.448543 0.000000 11 H 4.977927 3.892492 1.090800 2.139533 3.426617 12 H 4.305187 3.397802 2.139596 1.087673 2.182224 13 H 2.491825 2.140717 3.390003 2.181578 1.091645 14 C 4.664169 3.774448 2.441664 3.658169 4.193446 15 H 5.612141 4.650851 2.696136 4.015282 4.842898 16 H 4.944529 4.223473 3.453458 4.583478 4.896389 17 C 2.652099 2.447046 3.786847 4.226713 3.674718 18 H 2.458251 2.710733 4.666217 4.883898 4.045177 19 H 3.731972 3.455836 4.231219 4.925554 4.595408 11 12 13 14 15 11 H 0.000000 12 H 2.504430 0.000000 13 H 4.302081 2.467040 0.000000 14 C 2.656801 4.547433 5.278581 0.000000 15 H 2.461111 4.723214 5.900669 1.080759 0.000000 16 H 3.735582 5.532844 5.974239 1.080154 1.801858 17 C 4.662808 5.311864 4.563504 2.960963 4.041626 18 H 5.612146 5.942186 4.753288 4.039558 5.120314 19 H 4.939335 6.005943 5.546064 2.726017 3.752922 16 17 18 19 16 H 0.000000 17 C 2.727864 0.000000 18 H 3.751105 1.079550 0.000000 19 H 2.119379 1.079970 1.799780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4983862 0.9000162 0.8385245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3522447382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000205 -0.000028 0.000112 Rot= 1.000000 0.000068 -0.000052 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146671794465E-02 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.43D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.25D-06 Max=8.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.57D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.42D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.34D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.54D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.91D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005091453 -0.000537832 -0.005151335 2 8 -0.001043446 0.001597978 0.000057966 3 8 -0.003588484 0.001302191 -0.006076589 4 6 0.001196593 -0.000494885 0.001657051 5 6 0.001540151 -0.000518793 0.001840567 6 1 0.000336003 -0.000013403 0.000397408 7 6 0.002725798 -0.000202447 0.003664768 8 6 0.003758209 -0.001144045 0.004130870 9 6 0.000417339 -0.000290427 0.000623675 10 6 -0.000015133 -0.000060501 0.000545380 11 1 0.000549425 -0.000128994 0.000601289 12 1 -0.000062820 0.000010399 -0.000032860 13 1 -0.000092921 -0.000021246 -0.000073907 14 6 -0.000043949 0.000633671 -0.000803160 15 1 0.000046147 0.000073730 -0.000064444 16 1 -0.000191480 0.000089136 -0.000269573 17 6 -0.000270719 -0.000269306 -0.000747902 18 1 -0.000023134 -0.000012197 -0.000088350 19 1 -0.000146127 -0.000013031 -0.000210852 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076589 RMS 0.001755286 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 = 0.000000230 at pt 45 Maximum DWI gradient std dev = 0.005158063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 2.42545 # 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 16 0 -1.403070 0.364651 -0.832649 2 8 0 -2.728959 0.521093 -0.350739 3 8 0 -0.706919 -0.787193 -1.300934 4 6 0 1.128968 0.901336 0.413805 5 6 0 1.644433 -0.390711 -0.115999 6 1 0 -0.462300 1.774175 1.644826 7 6 0 -0.055780 0.825049 1.290733 8 6 0 0.881184 -1.609356 0.228923 9 6 0 -0.050374 -1.612871 1.210709 10 6 0 -0.522284 -0.357785 1.762861 11 1 0 1.142553 -2.517850 -0.315424 12 1 0 -0.529944 -2.529705 1.546501 13 1 0 -1.315901 -0.400608 2.511114 14 6 0 2.782590 -0.493501 -0.820127 15 1 0 3.162418 -1.432349 -1.197329 16 1 0 3.412573 0.347463 -1.070306 17 6 0 1.721210 2.082694 0.174836 18 1 0 1.366118 3.018979 0.578215 19 1 0 2.607321 2.195695 -0.432173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419398 0.000000 3 O 1.425013 2.589040 0.000000 4 C 2.872785 3.951293 3.026870 0.000000 5 C 3.220471 4.473594 2.662729 1.488550 0.000000 6 H 3.001614 3.269592 3.911259 2.193034 3.496507 7 C 2.556542 3.151619 3.120905 1.475958 2.519463 8 C 3.200228 4.231779 2.353399 2.529655 1.478721 9 C 3.148919 3.763873 2.724178 2.889143 2.475116 10 C 2.834496 3.179488 3.099245 2.476283 2.868077 11 H 3.880275 4.921892 2.717894 3.496111 2.194624 12 H 3.847077 4.212191 3.342986 3.975807 3.473776 13 H 3.431322 3.322118 3.879693 3.474357 3.957954 14 C 4.272743 5.623779 3.534699 2.490506 1.342297 15 H 4.919947 6.264261 3.924121 3.489520 2.135079 16 H 4.821534 6.185979 4.279117 2.779246 2.140542 17 C 3.705108 4.745401 4.038559 1.342930 2.491628 18 H 4.087102 4.885903 4.723943 2.137214 3.490756 19 H 4.426775 5.593460 4.542747 2.139291 2.777880 6 7 8 9 10 6 H 0.000000 7 C 1.091549 0.000000 8 C 3.906151 2.816323 0.000000 9 C 3.439509 2.439240 1.353409 0.000000 10 C 2.136067 1.356329 2.426751 1.450108 0.000000 11 H 4.983935 3.897527 1.090866 2.138023 3.428824 12 H 4.305534 3.397738 2.138770 1.087809 2.182683 13 H 2.491740 2.139970 3.390671 2.182246 1.091579 14 C 4.663439 3.775003 2.441512 3.661006 4.196718 15 H 5.612327 4.652214 2.696211 4.019112 4.847107 16 H 4.941871 4.222803 3.453269 4.586713 4.899726 17 C 2.650240 2.446342 3.786793 4.227144 3.675735 18 H 2.455670 2.709761 4.666761 4.884725 4.046232 19 H 3.730171 3.455312 4.230249 4.926213 4.597050 11 12 13 14 15 11 H 0.000000 12 H 2.502829 0.000000 13 H 4.303025 2.466021 0.000000 14 C 2.653758 4.551916 5.282369 0.000000 15 H 2.456811 4.729306 5.905284 1.080734 0.000000 16 H 3.732674 5.537979 5.978683 1.080134 1.801788 17 C 4.662639 5.312569 4.566074 2.958591 4.039237 18 H 5.612936 5.943108 4.756355 4.037235 5.117965 19 H 4.937275 6.007245 5.549360 2.722683 3.749173 16 17 18 19 16 H 0.000000 17 C 2.724355 0.000000 18 H 3.747345 1.079553 0.000000 19 H 2.114618 1.080010 1.799795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4904911 0.8940697 0.8355843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8897676848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000205 -0.000030 0.000112 Rot= 1.000000 0.000069 -0.000057 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247245626628E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.43D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.28D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.16D-08 Max=7.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.52D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.84D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004839291 -0.000499853 -0.004877840 2 8 -0.000982016 0.001542762 0.000066776 3 8 -0.003327313 0.001187648 -0.005683490 4 6 0.001201516 -0.000457473 0.001635533 5 6 0.001530213 -0.000474427 0.001793807 6 1 0.000312192 -0.000021123 0.000368028 7 6 0.002483503 -0.000247795 0.003312438 8 6 0.003406509 -0.000984905 0.003799260 9 6 0.000449481 -0.000264565 0.000640853 10 6 0.000032127 -0.000094237 0.000522001 11 1 0.000500225 -0.000104182 0.000564078 12 1 -0.000041822 0.000005154 -0.000020328 13 1 -0.000078376 -0.000018696 -0.000063268 14 6 -0.000060037 0.000572197 -0.000754785 15 1 0.000033995 0.000068872 -0.000072360 16 1 -0.000181051 0.000077691 -0.000246066 17 6 -0.000271090 -0.000261179 -0.000698728 18 1 -0.000030032 -0.000011138 -0.000092451 19 1 -0.000138734 -0.000014750 -0.000193459 ------------------------------------------------------------------- Cartesian Forces: Max 0.005683490 RMS 0.001640576 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 = 0.000000092 at pt 33 Maximum DWI gradient std dev = 0.005108406 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 2.72869 # 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 16 0 -1.410681 0.363823 -0.840399 2 8 0 -2.732111 0.526013 -0.350493 3 8 0 -0.717437 -0.783395 -1.318777 4 6 0 1.134030 0.899225 0.420786 5 6 0 1.650676 -0.392634 -0.108217 6 1 0 -0.447308 1.773382 1.662757 7 6 0 -0.045440 0.823892 1.304461 8 6 0 0.895374 -1.613237 0.244824 9 6 0 -0.048323 -1.614117 1.213473 10 6 0 -0.522110 -0.358039 1.765141 11 1 0 1.167657 -2.524795 -0.289078 12 1 0 -0.532096 -2.530056 1.546049 13 1 0 -1.320149 -0.401712 2.508531 14 6 0 2.782488 -0.491262 -0.823390 15 1 0 3.163942 -1.429145 -1.201274 16 1 0 3.404894 0.352479 -1.082968 17 6 0 1.720092 2.081761 0.171941 18 1 0 1.364392 3.018635 0.573410 19 1 0 2.601280 2.195222 -0.442169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418622 0.000000 3 O 1.423216 2.590566 0.000000 4 C 2.890121 3.959951 3.047166 0.000000 5 C 3.237318 4.484577 2.688142 1.488511 0.000000 6 H 3.029972 3.290810 3.936956 2.192550 3.497072 7 C 2.583790 3.169512 3.149021 1.475706 2.520398 8 C 3.225580 4.253169 2.394712 2.529898 1.478172 9 C 3.160167 3.772116 2.747745 2.888460 2.474972 10 C 2.845958 3.184581 3.119235 2.476046 2.869088 11 H 3.910997 4.951706 2.765200 3.496991 2.193657 12 H 3.852478 4.216219 3.360417 3.975194 3.474142 13 H 3.436506 3.320893 3.893229 3.474783 3.958946 14 C 4.279501 5.627547 3.546862 2.489747 1.342460 15 H 4.926677 6.269762 3.936484 3.488972 2.135206 16 H 4.821694 6.182998 4.282456 2.777954 2.140703 17 C 3.711857 4.745039 4.046345 1.343050 2.491171 18 H 4.092421 4.883451 4.729674 2.137349 3.490462 19 H 4.428142 5.589251 4.544721 2.139421 2.777079 6 7 8 9 10 6 H 0.000000 7 C 1.091515 0.000000 8 C 3.909286 2.819142 0.000000 9 C 3.440377 2.439708 1.352348 0.000000 10 C 2.135189 1.355139 2.428199 1.451394 0.000000 11 H 4.989198 3.901882 1.090929 2.136727 3.430738 12 H 4.305855 3.397671 2.138087 1.087928 2.183062 13 H 2.491630 2.139340 3.391269 2.182806 1.091514 14 C 4.662738 3.775521 2.441538 3.663756 4.199834 15 H 5.612485 4.653496 2.696570 4.022917 4.851172 16 H 4.939375 4.222186 3.453225 4.589754 4.902848 17 C 2.648632 2.445800 3.786619 4.227481 3.676735 18 H 2.453485 2.709051 4.667139 4.885472 4.047350 19 H 3.728613 3.454908 4.229236 4.926724 4.598579 11 12 13 14 15 11 H 0.000000 12 H 2.501376 0.000000 13 H 4.303868 2.465208 0.000000 14 C 2.651118 4.556028 5.285958 0.000000 15 H 2.453100 4.735027 5.909767 1.080708 0.000000 16 H 3.730173 5.542619 5.982784 1.080124 1.801732 17 C 4.662411 5.313133 4.568409 2.956318 4.036940 18 H 5.613573 5.943961 4.759226 4.035025 5.115724 19 H 4.935309 6.008270 5.552325 2.719441 3.745513 16 17 18 19 16 H 0.000000 17 C 2.720987 0.000000 18 H 3.743745 1.079552 0.000000 19 H 2.110005 1.080045 1.799806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4826475 0.8880841 0.8325877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4275079158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000204 -0.000034 0.000114 Rot= 1.000000 0.000071 -0.000060 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340514780049E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=1.43D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.19D-07 Max=3.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.02D-08 Max=7.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.50D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.78D-09 Max=2.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004559178 -0.000449572 -0.004580497 2 8 -0.000913681 0.001465262 0.000070133 3 8 -0.003097640 0.001084086 -0.005291977 4 6 0.001176800 -0.000414677 0.001574885 5 6 0.001489602 -0.000429473 0.001714743 6 1 0.000284917 -0.000026471 0.000335091 7 6 0.002243077 -0.000273445 0.002968719 8 6 0.003084514 -0.000849694 0.003476997 9 6 0.000490503 -0.000243336 0.000653245 10 6 0.000083816 -0.000116472 0.000497351 11 1 0.000451180 -0.000082577 0.000522430 12 1 -0.000023210 0.000001174 -0.000008917 13 1 -0.000064542 -0.000016751 -0.000054244 14 6 -0.000071323 0.000500286 -0.000687517 15 1 0.000023465 0.000062045 -0.000074485 16 1 -0.000168726 0.000065362 -0.000221406 17 6 -0.000265255 -0.000249500 -0.000629578 18 1 -0.000035119 -0.000010783 -0.000091701 19 1 -0.000129199 -0.000015462 -0.000173271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005291977 RMS 0.001524323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 21 Maximum DWI gradient std dev = 0.005226241 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.03193 # 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 16 0 -1.418433 0.363037 -0.848262 2 8 0 -2.735289 0.531047 -0.350218 3 8 0 -0.728067 -0.779655 -1.336777 4 6 0 1.139336 0.897129 0.428013 5 6 0 1.657196 -0.394512 -0.100192 6 1 0 -0.432590 1.772321 1.680369 7 6 0 -0.035338 0.822576 1.317735 8 6 0 0.909315 -1.616848 0.260542 9 6 0 -0.045931 -1.615348 1.216567 10 6 0 -0.521671 -0.358457 1.767498 11 1 0 1.192318 -2.531312 -0.262830 12 1 0 -0.533375 -2.530551 1.546142 13 1 0 -1.323952 -0.402803 2.506176 14 6 0 2.782352 -0.489182 -0.826587 15 1 0 3.165091 -1.426086 -1.205528 16 1 0 3.397256 0.357180 -1.095338 17 6 0 1.718931 2.080821 0.169156 18 1 0 1.362297 3.018299 0.568371 19 1 0 2.595274 2.194710 -0.451827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417881 0.000000 3 O 1.421618 2.592330 0.000000 4 C 2.907974 3.968926 3.068107 0.000000 5 C 3.254686 4.495898 2.714215 1.488461 0.000000 6 H 3.058095 3.311565 3.962708 2.192102 3.497538 7 C 2.610684 3.186973 3.177020 1.475473 2.521209 8 C 3.250815 4.274297 2.435844 2.530027 1.477688 9 C 3.171953 3.780803 2.771869 2.887771 2.474862 10 C 2.857785 3.189990 3.139510 2.475815 2.870023 11 H 3.941574 4.981142 2.812391 3.497753 2.192824 12 H 3.858672 4.221136 3.378574 3.974565 3.474433 13 H 3.442048 3.320081 3.907094 3.475108 3.959857 14 C 4.286414 5.631355 3.559173 2.489052 1.342605 15 H 4.933284 6.275062 3.948643 3.488476 2.135336 16 H 4.822027 6.180092 4.285905 2.776751 2.140833 17 C 3.718733 4.744642 4.054375 1.343155 2.490709 18 H 4.097527 4.880619 4.735364 2.137469 3.490160 19 H 4.429676 5.585069 4.546931 2.139530 2.776276 6 7 8 9 10 6 H 0.000000 7 C 1.091480 0.000000 8 C 3.911915 2.821491 0.000000 9 C 3.441064 2.440046 1.351474 0.000000 10 C 2.134418 1.354122 2.429441 1.452456 0.000000 11 H 4.993756 3.905623 1.090988 2.135618 3.432388 12 H 4.306144 3.397598 2.137516 1.088033 2.183375 13 H 2.491515 2.138802 3.391792 2.183276 1.091452 14 C 4.662089 3.776003 2.441669 3.666322 4.202729 15 H 5.612622 4.654684 2.697087 4.026541 4.854990 16 H 4.937094 4.221636 3.453266 4.592528 4.905706 17 C 2.647260 2.445378 3.786368 4.227704 3.677645 18 H 2.451657 2.708529 4.667391 4.886098 4.048422 19 H 3.727282 3.454593 4.228226 4.927073 4.599936 11 12 13 14 15 11 H 0.000000 12 H 2.500079 0.000000 13 H 4.304597 2.464546 0.000000 14 C 2.648835 4.559723 5.289282 0.000000 15 H 2.449906 4.740272 5.913997 1.080682 0.000000 16 H 3.728030 5.546735 5.986508 1.080122 1.801688 17 C 4.662156 5.313542 4.570469 2.954197 4.034790 18 H 5.614086 5.944690 4.761823 4.032975 5.113642 19 H 4.933486 6.009027 5.554924 2.716380 3.742048 16 17 18 19 16 H 0.000000 17 C 2.717841 0.000000 18 H 3.740393 1.079549 0.000000 19 H 2.105659 1.080077 1.799815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4748592 0.8820669 0.8295263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9654020924 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000203 -0.000039 0.000119 Rot= 1.000000 0.000071 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.426553072452E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.45D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.15D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=7.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.48D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.70D-09 Max=2.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.004268194 -0.000389774 -0.004276496 2 8 -0.000844068 0.001372971 0.000070231 3 8 -0.002899619 0.000989887 -0.004916365 4 6 0.001129726 -0.000370416 0.001486131 5 6 0.001426694 -0.000385762 0.001613411 6 1 0.000256130 -0.000029693 0.000300742 7 6 0.002011315 -0.000283930 0.002640668 8 6 0.002792440 -0.000734943 0.003169817 9 6 0.000536146 -0.000225902 0.000664088 10 6 0.000137064 -0.000130669 0.000474736 11 1 0.000404384 -0.000064260 0.000479296 12 1 -0.000006607 -0.000001944 0.000001848 13 1 -0.000051437 -0.000015302 -0.000046099 14 6 -0.000075307 0.000424462 -0.000607550 15 1 0.000015241 0.000054101 -0.000071760 16 1 -0.000155346 0.000053010 -0.000196839 17 6 -0.000252205 -0.000235555 -0.000547103 18 1 -0.000038177 -0.000010961 -0.000086954 19 1 -0.000118180 -0.000015318 -0.000151800 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916365 RMS 0.001410528 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 = 0.000000039 at pt 70 Maximum DWI gradient std dev = 0.005420695 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.33517 # 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 16 0 -1.426313 0.362314 -0.856233 2 8 0 -2.738488 0.536153 -0.349918 3 8 0 -0.738914 -0.775958 -1.354974 4 6 0 1.144819 0.895067 0.435384 5 6 0 1.663932 -0.396340 -0.092005 6 1 0 -0.418293 1.771029 1.697489 7 6 0 -0.025501 0.821133 1.330527 8 6 0 0.923057 -1.620230 0.276088 9 6 0 -0.043118 -1.616583 1.220021 10 6 0 -0.520918 -0.359014 1.769952 11 1 0 1.216491 -2.537411 -0.236786 12 1 0 -0.533740 -2.531182 1.546850 13 1 0 -1.327267 -0.403900 2.504064 14 6 0 2.782211 -0.487302 -0.829641 15 1 0 3.165936 -1.423251 -1.209875 16 1 0 3.389728 0.361506 -1.107340 17 6 0 1.717761 2.079879 0.166563 18 1 0 1.359899 3.017942 0.563283 19 1 0 2.589385 2.194187 -0.460996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.417172 0.000000 3 O 1.420185 2.594238 0.000000 4 C 2.926230 3.978139 3.089686 0.000000 5 C 3.272494 4.507479 2.740962 1.488405 0.000000 6 H 3.085786 3.331681 3.988418 2.191697 3.497920 7 C 2.637178 3.203967 3.204930 1.475261 2.521909 8 C 3.275999 4.295204 2.476955 2.530074 1.477259 9 C 3.184351 3.789986 2.796674 2.887081 2.474758 10 C 2.870000 3.195746 3.160147 2.475574 2.870862 11 H 3.971969 5.010135 2.859488 3.498408 2.192111 12 H 3.865723 4.226960 3.397572 3.973928 3.474645 13 H 3.447969 3.319708 3.921322 3.475336 3.960670 14 C 4.293511 5.635221 3.571781 2.488431 1.342732 15 H 4.939845 6.280208 3.960795 3.488036 2.135462 16 H 4.822583 6.177315 4.289619 2.775662 2.140936 17 C 3.725767 4.744259 4.062774 1.343245 2.490264 18 H 4.102483 4.877498 4.741140 2.137572 3.489866 19 H 4.431456 5.581007 4.549564 2.139622 2.775508 6 7 8 9 10 6 H 0.000000 7 C 1.091444 0.000000 8 C 3.914108 2.823448 0.000000 9 C 3.441605 2.440283 1.350747 0.000000 10 C 2.133745 1.353248 2.430506 1.453339 0.000000 11 H 4.997659 3.908815 1.091038 2.134673 3.433803 12 H 4.306396 3.397517 2.137037 1.088126 2.183633 13 H 2.491408 2.138338 3.392240 2.183667 1.091391 14 C 4.661510 3.776450 2.441847 3.668635 4.205354 15 H 5.612744 4.655768 2.697665 4.029864 4.858484 16 H 4.935063 4.221166 3.453348 4.594984 4.908269 17 C 2.646100 2.445038 3.786074 4.227800 3.678415 18 H 2.450139 2.708129 4.667543 4.886572 4.049365 19 H 3.726157 3.454339 4.227259 4.927256 4.601081 11 12 13 14 15 11 H 0.000000 12 H 2.498941 0.000000 13 H 4.305211 2.463996 0.000000 14 C 2.646867 4.562969 5.292292 0.000000 15 H 2.447160 4.744960 5.917880 1.080659 0.000000 16 H 3.726196 5.550312 5.989835 1.080124 1.801653 17 C 4.661902 5.313787 4.572227 2.952269 4.032830 18 H 5.614501 5.945255 4.764084 4.031122 5.111757 19 H 4.931848 6.009531 5.557139 2.713570 3.738862 16 17 18 19 16 H 0.000000 17 C 2.714978 0.000000 18 H 3.737357 1.079544 0.000000 19 H 2.101673 1.080104 1.799821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4671283 0.8760197 0.8263888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5030669540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000204 -0.000046 0.000128 Rot= 1.000000 0.000072 -0.000061 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.505621561143E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.16D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.23D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.11D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.80D-08 Max=7.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003977978 -0.000324403 -0.003977320 2 8 -0.000776431 0.001272068 0.000068716 3 8 -0.002729881 0.000903958 -0.004562986 4 6 0.001066824 -0.000327486 0.001379016 5 6 0.001348493 -0.000344412 0.001498235 6 1 0.000227118 -0.000031088 0.000266374 7 6 0.001791860 -0.000283243 0.002331897 8 6 0.002527912 -0.000636978 0.002879958 9 6 0.000582572 -0.000211614 0.000675275 10 6 0.000189329 -0.000139662 0.000456213 11 1 0.000360813 -0.000048999 0.000436426 12 1 0.000008216 -0.000004495 0.000012212 13 1 -0.000039125 -0.000014266 -0.000038358 14 6 -0.000070950 0.000349908 -0.000520349 15 1 0.000009545 0.000045788 -0.000065428 16 1 -0.000141443 0.000041286 -0.000173077 17 6 -0.000231536 -0.000220367 -0.000457375 18 1 -0.000039213 -0.000011438 -0.000079271 19 1 -0.000106125 -0.000014555 -0.000130159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004562986 RMS 0.001301619 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 = 0.000000064 at pt 69 Maximum DWI gradient std dev = 0.005631079 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.63841 # 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 16 0 -1.434316 0.361676 -0.864308 2 8 0 -2.741706 0.541294 -0.349596 3 8 0 -0.750072 -0.772294 -1.373409 4 6 0 1.150419 0.893051 0.442806 5 6 0 1.670827 -0.398114 -0.083733 6 1 0 -0.404551 1.769547 1.713949 7 6 0 -0.015962 0.819591 1.342800 8 6 0 0.936633 -1.623417 0.291458 9 6 0 -0.039813 -1.617835 1.223876 10 6 0 -0.519804 -0.359694 1.772532 11 1 0 1.240142 -2.543106 -0.211046 12 1 0 -0.533134 -2.531951 1.548261 13 1 0 -1.330042 -0.405019 2.502235 14 6 0 2.782106 -0.485650 -0.832480 15 1 0 3.166574 -1.420702 -1.214109 16 1 0 3.382380 0.365416 -1.118897 17 6 0 1.716624 2.078936 0.164238 18 1 0 1.357281 3.017539 0.558320 19 1 0 2.583708 2.193673 -0.469541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416497 0.000000 3 O 1.418894 2.596212 0.000000 4 C 2.944785 3.987514 3.111893 0.000000 5 C 3.290667 4.519250 2.768398 1.488347 0.000000 6 H 3.112865 3.350988 4.013991 2.191341 3.498229 7 C 2.663220 3.220456 3.232771 1.475069 2.522510 8 C 3.301180 4.315913 2.518167 2.530064 1.476881 9 C 3.197439 3.799721 2.822286 2.886394 2.474641 10 C 2.882644 3.201884 3.181228 2.475315 2.871595 11 H 4.002153 5.038634 2.906512 3.498964 2.191504 12 H 3.873718 4.233732 3.417544 3.973288 3.474782 13 H 3.454317 3.319826 3.935972 3.475474 3.961375 14 C 4.300835 5.639175 3.584836 2.487886 1.342842 15 H 4.946455 6.285268 3.973151 3.487651 2.135579 16 H 4.823421 6.174722 4.293754 2.774702 2.141018 17 C 3.733002 4.743951 4.071665 1.343321 2.489852 18 H 4.107370 4.874197 4.747141 2.137658 3.489588 19 H 4.433572 5.577166 4.552804 2.139699 2.774807 6 7 8 9 10 6 H 0.000000 7 C 1.091407 0.000000 8 C 3.915923 2.825074 0.000000 9 C 3.442028 2.440442 1.350141 0.000000 10 C 2.133162 1.352494 2.431416 1.454074 0.000000 11 H 5.000959 3.911517 1.091080 2.133873 3.435008 12 H 4.306607 3.397427 2.136634 1.088209 2.183844 13 H 2.491318 2.137935 3.392616 2.183991 1.091333 14 C 4.661008 3.776861 2.442032 3.670650 4.207679 15 H 5.612855 4.656741 2.698234 4.032810 4.861599 16 H 4.933300 4.220777 3.453439 4.597095 4.910518 17 C 2.645129 2.444752 3.785761 4.227767 3.679013 18 H 2.448880 2.707800 4.667615 4.886873 4.050119 19 H 3.725211 3.454122 4.226364 4.927283 4.601995 11 12 13 14 15 11 H 0.000000 12 H 2.497958 0.000000 13 H 4.305712 2.463527 0.000000 14 C 2.645176 4.565752 5.294959 0.000000 15 H 2.444805 4.749043 5.921350 1.080638 0.000000 16 H 3.724632 5.553352 5.992754 1.080129 1.801625 17 C 4.661667 5.313869 4.573668 2.950559 4.031087 18 H 5.614839 5.945628 4.765964 4.029489 5.110091 19 H 4.930422 6.009804 5.558965 2.711062 3.736016 16 17 18 19 16 H 0.000000 17 C 2.712440 0.000000 18 H 3.734680 1.079538 0.000000 19 H 2.098109 1.080127 1.799826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4594575 0.8699404 0.8231624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0399845267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000209 -0.000053 0.000142 Rot= 1.000000 0.000072 -0.000060 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.578092307751E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.94D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.07D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.69D-08 Max=6.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.43D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.56D-09 Max=2.53D-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 16 -0.003696278 -0.000257537 -0.003690360 2 8 -0.000712442 0.001167515 0.000066715 3 8 -0.002583358 0.000825511 -0.004233316 4 6 0.000993676 -0.000287676 0.001261709 5 6 0.001260610 -0.000306057 0.001376090 6 1 0.000198730 -0.000030957 0.000232915 7 6 0.001586563 -0.000274611 0.002044295 8 6 0.002287863 -0.000552605 0.002607874 9 6 0.000626508 -0.000199933 0.000687465 10 6 0.000238528 -0.000145559 0.000442685 11 1 0.000320814 -0.000036472 0.000394790 12 1 0.000021362 -0.000006660 0.000022222 13 1 -0.000027713 -0.000013582 -0.000030766 14 6 -0.000058436 0.000280385 -0.000430581 15 1 0.000006252 0.000037679 -0.000056756 16 1 -0.000127358 0.000030660 -0.000150496 17 6 -0.000203545 -0.000204685 -0.000365610 18 1 -0.000038396 -0.000011997 -0.000069737 19 1 -0.000093381 -0.000013421 -0.000109138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233316 RMS 0.001198997 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005815137 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 3.94165 # 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 16 0 -1.442435 0.361142 -0.872490 2 8 0 -2.744946 0.546435 -0.349248 3 8 0 -0.761623 -0.768658 -1.392111 4 6 0 1.156077 0.891093 0.450195 5 6 0 1.677827 -0.399829 -0.075446 6 1 0 -0.391490 1.767911 1.729591 7 6 0 -0.006755 0.817973 1.354513 8 6 0 0.950058 -1.626430 0.306637 9 6 0 -0.035956 -1.619119 1.228176 10 6 0 -0.518289 -0.360487 1.775276 11 1 0 1.263231 -2.548408 -0.185709 12 1 0 -0.531498 -2.532860 1.550471 13 1 0 -1.332224 -0.406177 2.500745 14 6 0 2.782083 -0.484242 -0.835034 15 1 0 3.167114 -1.418473 -1.218049 16 1 0 3.375289 0.368891 -1.129929 17 6 0 1.715573 2.077992 0.162249 18 1 0 1.354542 3.017070 0.553634 19 1 0 2.578343 2.193179 -0.477340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415857 0.000000 3 O 1.417730 2.598192 0.000000 4 C 2.963547 3.996984 3.134715 0.000000 5 C 3.309137 4.531148 2.796526 1.488287 0.000000 6 H 3.139158 3.369322 4.039332 2.191034 3.498475 7 C 2.688757 3.236391 3.260547 1.474896 2.523023 8 C 3.326380 4.336425 2.559564 2.530015 1.476546 9 C 3.211295 3.810055 2.848820 2.885717 2.474500 10 C 2.895766 3.208444 3.202835 2.475034 2.872220 11 H 4.032093 5.066585 2.953464 3.499432 2.190991 12 H 3.882756 4.241503 3.438627 3.972653 3.474845 13 H 3.461161 3.320499 3.951114 3.475530 3.961971 14 C 4.308437 5.643255 3.598483 2.487419 1.342937 15 H 4.953220 6.290321 3.985918 3.487320 2.135686 16 H 4.824603 6.172379 4.298465 2.773875 2.141084 17 C 3.740492 4.743789 4.081171 1.343384 2.489482 18 H 4.112283 4.870836 4.753506 2.137725 3.489334 19 H 4.436121 5.573651 4.556826 2.139764 2.774191 6 7 8 9 10 6 H 0.000000 7 C 1.091369 0.000000 8 C 3.917410 2.826419 0.000000 9 C 3.442353 2.440539 1.349633 0.000000 10 C 2.132660 1.351841 2.432192 1.454689 0.000000 11 H 5.003707 3.913780 1.091112 2.133198 3.436027 12 H 4.306776 3.397328 2.136293 1.088282 2.184014 13 H 2.491248 2.137582 3.392925 2.184256 1.091276 14 C 4.660585 3.777234 2.442196 3.672346 4.209690 15 H 5.612957 4.657598 2.698750 4.035335 4.864312 16 H 4.931808 4.220468 3.453516 4.598851 4.912449 17 C 2.644319 2.444495 3.785447 4.227610 3.679426 18 H 2.447836 2.707502 4.667624 4.886998 4.050654 19 H 3.724420 3.453927 4.225559 4.927166 4.602675 11 12 13 14 15 11 H 0.000000 12 H 2.497122 0.000000 13 H 4.306110 2.463120 0.000000 14 C 2.643731 4.568073 5.297267 0.000000 15 H 2.442795 4.752504 5.924375 1.080619 0.000000 16 H 3.723301 5.555870 5.995265 1.080135 1.801603 17 C 4.661466 5.313798 4.574793 2.949078 4.029574 18 H 5.615115 5.945802 4.767450 4.028084 5.108652 19 H 4.929221 6.009874 5.560412 2.708882 3.733542 16 17 18 19 16 H 0.000000 17 C 2.710241 0.000000 18 H 3.732379 1.079534 0.000000 19 H 2.094999 1.080146 1.799831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4518517 0.8638258 0.8198339 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5756547750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000216 -0.000061 0.000161 Rot= 1.000000 0.000072 -0.000058 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644399189520E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.03D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.57D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.52D-09 Max=2.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003428046 -0.000192786 -0.003420102 2 8 -0.000652735 0.001063171 0.000064907 3 8 -0.002454439 0.000753893 -0.003926026 4 6 0.000914846 -0.000251946 0.001140777 5 6 0.001167465 -0.000270965 0.001252341 6 1 0.000171554 -0.000029605 0.000201014 7 6 0.001396370 -0.000260554 0.001778937 8 6 0.002069310 -0.000479322 0.002353249 9 6 0.000665306 -0.000190365 0.000700283 10 6 0.000283023 -0.000149718 0.000434077 11 1 0.000284421 -0.000026385 0.000354898 12 1 0.000032857 -0.000008534 0.000031764 13 1 -0.000017306 -0.000013191 -0.000023254 14 6 -0.000038867 0.000218291 -0.000342073 15 1 0.000005029 0.000030190 -0.000046859 16 1 -0.000113333 0.000021419 -0.000129318 17 6 -0.000169195 -0.000189007 -0.000276009 18 1 -0.000036002 -0.000012462 -0.000059299 19 1 -0.000080257 -0.000012121 -0.000089308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003926026 RMS 0.001103362 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 = 0.000000078 at pt 69 Maximum DWI gradient std dev = 0.005942667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 4.24488 # 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 16 0 -1.450671 0.360725 -0.880782 2 8 0 -2.748208 0.551545 -0.348872 3 8 0 -0.773632 -0.765048 -1.411094 4 6 0 1.161743 0.889197 0.457476 5 6 0 1.684885 -0.401482 -0.067210 6 1 0 -0.379228 1.766161 1.744264 7 6 0 0.002082 0.816300 1.365625 8 6 0 0.963329 -1.629285 0.321594 9 6 0 -0.031499 -1.620449 1.232965 10 6 0 -0.516340 -0.361386 1.778223 11 1 0 1.285714 -2.553329 -0.160885 12 1 0 -0.528776 -2.533917 1.553576 13 1 0 -1.333760 -0.407390 2.499660 14 6 0 2.782193 -0.483080 -0.837243 15 1 0 3.167671 -1.416582 -1.221541 16 1 0 3.368531 0.371929 -1.140351 17 6 0 1.714668 2.077046 0.160654 18 1 0 1.351791 3.016524 0.549353 19 1 0 2.573399 2.192709 -0.484286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415254 0.000000 3 O 1.416678 2.600131 0.000000 4 C 2.982435 4.006485 3.158125 0.000000 5 C 3.327847 4.543116 2.825333 1.488228 0.000000 6 H 3.164507 3.386529 4.064339 2.190772 3.498667 7 C 2.713739 3.251721 3.288246 1.474741 2.523456 8 C 3.351602 4.356724 2.601181 2.529937 1.476249 9 C 3.225992 3.821030 2.876372 2.885053 2.474330 10 C 2.909420 3.215464 3.225040 2.474731 2.872738 11 H 4.061743 5.093928 3.000313 3.499817 2.190561 12 H 3.892935 4.250325 3.460942 3.972027 3.474842 13 H 3.468581 3.321800 3.966820 3.475513 3.962458 14 C 4.316369 5.647503 3.612853 2.487026 1.343017 15 H 4.960243 6.295450 3.999287 3.487042 2.135782 16 H 4.826200 6.170348 4.303897 2.773180 2.141135 17 C 3.748295 4.743842 4.091397 1.343434 2.489158 18 H 4.117323 4.867538 4.760364 2.137775 3.489106 19 H 4.439202 5.570571 4.561789 2.139821 2.773668 6 7 8 9 10 6 H 0.000000 7 C 1.091330 0.000000 8 C 3.918609 2.827522 0.000000 9 C 3.442596 2.440588 1.349207 0.000000 10 C 2.132231 1.351275 2.432849 1.455203 0.000000 11 H 5.005958 3.915653 1.091135 2.132635 3.436881 12 H 4.306901 3.397218 2.136005 1.088348 2.184150 13 H 2.491200 2.137272 3.393173 2.184471 1.091221 14 C 4.660241 3.777569 2.442326 3.673722 4.211389 15 H 5.613051 4.658341 2.699190 4.037431 4.866617 16 H 4.930577 4.220232 3.453568 4.600261 4.914066 17 C 2.643648 2.444256 3.785142 4.227342 3.679658 18 H 2.446967 2.707212 4.667581 4.886955 4.050964 19 H 3.723760 3.453743 4.224855 4.926927 4.603133 11 12 13 14 15 11 H 0.000000 12 H 2.496423 0.000000 13 H 4.306414 2.462761 0.000000 14 C 2.642506 4.569953 5.299219 0.000000 15 H 2.441095 4.755358 5.926946 1.080604 0.000000 16 H 3.722178 5.557894 5.997380 1.080142 1.801585 17 C 4.661304 5.313592 4.575619 2.947822 4.028290 18 H 5.615341 5.945788 4.768550 4.026900 5.107437 19 H 4.928244 6.009773 5.561506 2.707031 3.731445 16 17 18 19 16 H 0.000000 17 C 2.708376 0.000000 18 H 3.730445 1.079530 0.000000 19 H 2.092342 1.080159 1.799835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4443181 0.8576731 0.8163902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1097128558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000228 -0.000069 0.000183 Rot= 1.000000 0.000072 -0.000055 -0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705004373026E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.99D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.44D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.37D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.003176201 -0.000132952 -0.003168981 2 8 -0.000597331 0.000961893 0.000063599 3 8 -0.002337684 0.000688434 -0.003638370 4 6 0.000833996 -0.000220647 0.001021234 5 6 0.001072448 -0.000239184 0.001130980 6 1 0.000146032 -0.000027350 0.000171156 7 6 0.001221780 -0.000243027 0.001536514 8 6 0.001869717 -0.000415288 0.002115564 9 6 0.000696903 -0.000182379 0.000712589 10 6 0.000321642 -0.000152893 0.000429589 11 1 0.000251513 -0.000018416 0.000317042 12 1 0.000042690 -0.000010135 0.000040638 13 1 -0.000007999 -0.000013037 -0.000015867 14 6 -0.000013918 0.000164849 -0.000257850 15 1 0.000005434 0.000023575 -0.000036637 16 1 -0.000099559 0.000013704 -0.000109688 17 6 -0.000130020 -0.000173622 -0.000191742 18 1 -0.000032368 -0.000012719 -0.000048714 19 1 -0.000067075 -0.000010805 -0.000071055 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638370 RMS 0.001014921 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 = 0.000000074 at pt 69 Maximum DWI gradient std dev = 0.005995881 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.54810 # 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 16 0 -1.459021 0.360435 -0.889190 2 8 0 -2.751491 0.556597 -0.348462 3 8 0 -0.786140 -0.761467 -1.430352 4 6 0 1.167371 0.887368 0.464588 5 6 0 1.691955 -0.403070 -0.059082 6 1 0 -0.367870 1.764333 1.757836 7 6 0 0.010516 0.814590 1.376095 8 6 0 0.976433 -1.631990 0.336289 9 6 0 -0.026410 -1.621833 1.238282 10 6 0 -0.513933 -0.362391 1.781413 11 1 0 1.307540 -2.557876 -0.136688 12 1 0 -0.524927 -2.535129 1.557658 13 1 0 -1.334605 -0.408674 2.499051 14 6 0 2.782489 -0.482157 -0.839053 15 1 0 3.168355 -1.415025 -1.224465 16 1 0 3.362187 0.374541 -1.150080 17 6 0 1.713970 2.076096 0.159497 18 1 0 1.349141 3.015894 0.545579 19 1 0 2.568982 2.192255 -0.490292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414689 0.000000 3 O 1.415729 2.601995 0.000000 4 C 3.001384 4.015960 3.182084 0.000000 5 C 3.346741 4.555098 2.854783 1.488170 0.000000 6 H 3.188776 3.402466 4.088907 2.190553 3.498815 7 C 2.738122 3.266396 3.315835 1.474603 2.523820 8 C 3.376831 4.376781 2.643008 2.529838 1.475985 9 C 3.241589 3.832673 2.905000 2.884408 2.474129 10 C 2.923661 3.222976 3.247891 2.474411 2.873155 11 H 4.091046 5.120598 3.046990 3.500127 2.190202 12 H 3.904343 4.260241 3.484582 3.971418 3.474779 13 H 3.476663 3.323800 3.983150 3.475435 3.962845 14 C 4.324683 5.651958 3.628053 2.486702 1.343084 15 H 4.967623 6.300734 4.013422 3.486811 2.135866 16 H 4.828282 6.168694 4.310184 2.772609 2.141175 17 C 3.756476 4.744180 4.102430 1.343475 2.488880 18 H 4.122596 4.864425 4.767828 2.137808 3.488904 19 H 4.442916 5.568028 4.567826 2.139869 2.773235 6 7 8 9 10 6 H 0.000000 7 C 1.091291 0.000000 8 C 3.919561 2.828417 0.000000 9 C 3.442769 2.440597 1.348847 0.000000 10 C 2.131864 1.350782 2.433404 1.455633 0.000000 11 H 5.007765 3.917181 1.091148 2.132168 3.437591 12 H 4.306985 3.397099 2.135763 1.088407 2.184257 13 H 2.491172 2.136997 3.393366 2.184644 1.091168 14 C 4.659970 3.777866 2.442414 3.674793 4.212789 15 H 5.613138 4.658974 2.699546 4.039111 4.868530 16 H 4.929586 4.220059 3.453590 4.601345 4.915387 17 C 2.643093 2.444026 3.784853 4.226982 3.679726 18 H 2.446241 2.706919 4.667497 4.886767 4.051066 19 H 3.723211 3.453565 4.224251 4.926591 4.603393 11 12 13 14 15 11 H 0.000000 12 H 2.495849 0.000000 13 H 4.306637 2.462440 0.000000 14 C 2.641477 4.571424 5.300830 0.000000 15 H 2.439672 4.757643 5.929077 1.080591 0.000000 16 H 3.721237 5.559468 5.999119 1.080148 1.801569 17 C 4.661181 5.313277 4.576177 2.946777 4.027221 18 H 5.615525 5.945611 4.769298 4.025922 5.106430 19 H 4.927476 6.009537 5.562283 2.705495 3.729709 16 17 18 19 16 H 0.000000 17 C 2.706824 0.000000 18 H 3.728854 1.079527 0.000000 19 H 2.090114 1.080169 1.799839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4368671 0.8514818 0.8128198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6420098931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000243 -0.000077 0.000208 Rot= 1.000000 0.000072 -0.000051 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760374323505E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.30D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.35D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.31D-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 16 -0.002942183 -0.000079889 -0.002937986 2 8 -0.000545921 0.000865662 0.000062817 3 8 -0.002228299 0.000628392 -0.003367151 4 6 0.000753992 -0.000193679 0.000906731 5 6 0.000978158 -0.000210608 0.001014841 6 1 0.000122512 -0.000024516 0.000143709 7 6 0.001063088 -0.000223587 0.001317502 8 6 0.001687038 -0.000359135 0.001894378 9 6 0.000719836 -0.000175424 0.000722794 10 6 0.000353632 -0.000155315 0.000427968 11 1 0.000221911 -0.000012315 0.000281404 12 1 0.000050840 -0.000011434 0.000048583 13 1 0.000000146 -0.000013049 -0.000008729 14 6 0.000014448 0.000120362 -0.000180207 15 1 0.000006991 0.000017951 -0.000026762 16 1 -0.000086209 0.000007534 -0.000091724 17 6 -0.000087947 -0.000158681 -0.000115013 18 1 -0.000027855 -0.000012714 -0.000038535 19 1 -0.000054177 -0.000009555 -0.000054621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003367151 RMS 0.000933540 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 = 0.000000068 at pt 69 Maximum DWI gradient std dev = 0.005964205 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 4.85132 # 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 16 0 -1.467490 0.360277 -0.897723 2 8 0 -2.754793 0.561569 -0.348012 3 8 0 -0.799169 -0.757920 -1.449856 4 6 0 1.172921 0.885609 0.471481 5 6 0 1.698997 -0.404593 -0.051113 6 1 0 -0.357495 1.762464 1.770203 7 6 0 0.018518 0.812859 1.385895 8 6 0 0.989344 -1.634552 0.350675 9 6 0 -0.020677 -1.623282 1.244152 10 6 0 -0.511053 -0.363500 1.784885 11 1 0 1.328653 -2.562060 -0.113238 12 1 0 -0.519932 -2.536500 1.562777 13 1 0 -1.334723 -0.410041 2.498982 14 6 0 2.783017 -0.481457 -0.840426 15 1 0 3.169266 -1.413783 -1.226736 16 1 0 3.356331 0.376754 -1.159040 17 6 0 1.713538 2.075139 0.158812 18 1 0 1.346700 3.015180 0.542386 19 1 0 2.565190 2.191810 -0.495293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414161 0.000000 3 O 1.414874 2.603762 0.000000 4 C 3.020342 4.025359 3.206535 0.000000 5 C 3.365771 4.567041 2.884815 1.488113 0.000000 6 H 3.211860 3.417019 4.112930 2.190372 3.498927 7 C 2.761876 3.280371 3.343268 1.474480 2.524121 8 C 3.402040 4.396553 2.684990 2.529725 1.475751 9 C 3.258129 3.844991 2.934720 2.883788 2.473902 10 C 2.938539 3.231002 3.271410 2.474080 2.873482 11 H 4.119938 5.146525 3.093396 3.500368 2.189904 12 H 3.917045 4.271270 3.509597 3.970832 3.474667 13 H 3.485488 3.326560 4.000145 3.475306 3.963139 14 C 4.333429 5.656653 3.644159 2.486439 1.343139 15 H 4.975444 6.306239 4.028451 3.486622 2.135941 16 H 4.830921 6.167476 4.317435 2.772148 2.141205 17 C 3.765097 4.744865 4.114333 1.343506 2.488644 18 H 4.128207 4.861612 4.775989 2.137826 3.488725 19 H 4.447355 5.566112 4.575042 2.139912 2.772885 6 7 8 9 10 6 H 0.000000 7 C 1.091252 0.000000 8 C 3.920301 2.829135 0.000000 9 C 3.442884 2.440575 1.348544 0.000000 10 C 2.131553 1.350355 2.433870 1.455991 0.000000 11 H 5.009188 3.918409 1.091154 2.131785 3.438176 12 H 4.307029 3.396972 2.135559 1.088459 2.184340 13 H 2.491159 2.136752 3.393514 2.184781 1.091116 14 C 4.659763 3.778123 2.442461 3.675586 4.213914 15 H 5.613220 4.659505 2.699820 4.040410 4.870082 16 H 4.928809 4.219937 3.453581 4.602136 4.916434 17 C 2.642636 2.443803 3.784584 4.226556 3.679656 18 H 2.445631 2.706620 4.667384 4.886464 4.050991 19 H 3.722754 3.453391 4.223742 4.926185 4.603486 11 12 13 14 15 11 H 0.000000 12 H 2.495385 0.000000 13 H 4.306791 2.462151 0.000000 14 C 2.640622 4.572533 5.302125 0.000000 15 H 2.438499 4.759418 5.930800 1.080580 0.000000 16 H 3.720458 5.560642 6.000513 1.080153 1.801554 17 C 4.661090 5.312882 4.576506 2.945921 4.026346 18 H 5.615673 5.945306 4.769742 4.025128 5.105610 19 H 4.926892 6.009204 5.562790 2.704242 3.728299 16 17 18 19 16 H 0.000000 17 C 2.705552 0.000000 18 H 3.727567 1.079526 0.000000 19 H 2.088274 1.080175 1.799843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4295110 0.8452544 0.8091133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1726488243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000262 -0.000084 0.000235 Rot= 1.000000 0.000071 -0.000047 -0.000052 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.810962273948E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.44D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.91D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.14D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.32D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002726419 -0.000034497 -0.002727090 2 8 -0.000498065 0.000775706 0.000062415 3 8 -0.002122383 0.000572928 -0.003109405 4 6 0.000677021 -0.000170664 0.000799781 5 6 0.000886624 -0.000185044 0.000905778 6 1 0.000101276 -0.000021430 0.000118942 7 6 0.000920436 -0.000203485 0.001122142 8 6 0.001519659 -0.000309888 0.001689460 9 6 0.000733222 -0.000168947 0.000729119 10 6 0.000378620 -0.000156850 0.000427744 11 1 0.000195411 -0.000007814 0.000248140 12 1 0.000057311 -0.000012379 0.000055346 13 1 0.000007113 -0.000013150 -0.000001990 14 6 0.000044203 0.000084477 -0.000110750 15 1 0.000009250 0.000013339 -0.000017679 16 1 -0.000073463 0.000002812 -0.000075518 17 6 -0.000045077 -0.000144266 -0.000047176 18 1 -0.000022830 -0.000012435 -0.000029116 19 1 -0.000041909 -0.000008413 -0.000040144 ------------------------------------------------------------------- Cartesian Forces: Max 0.003109405 RMS 0.000858855 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 = 0.000000060 at pt 69 Maximum DWI gradient std dev = 0.005851512 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 5.15453 # 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 16 0 -1.476079 0.360252 -0.906394 2 8 0 -2.758111 0.566444 -0.347515 3 8 0 -0.812715 -0.754417 -1.469553 4 6 0 1.178364 0.883921 0.478119 5 6 0 1.705974 -0.406048 -0.043347 6 1 0 -0.348155 1.760585 1.781297 7 6 0 0.026071 0.811120 1.395010 8 6 0 1.002033 -1.636977 0.364702 9 6 0 -0.014304 -1.624798 1.250586 10 6 0 -0.507694 -0.364711 1.788668 11 1 0 1.349004 -2.565893 -0.090645 12 1 0 -0.513800 -2.538027 1.568961 13 1 0 -1.334095 -0.411504 2.499509 14 6 0 2.783818 -0.480959 -0.841335 15 1 0 3.170490 -1.412827 -1.228301 16 1 0 3.351031 0.378601 -1.167166 17 6 0 1.713423 2.074175 0.158620 18 1 0 1.344568 3.014389 0.539826 19 1 0 2.562104 2.191361 -0.499250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413672 0.000000 3 O 1.414103 2.605419 0.000000 4 C 3.039272 4.034638 3.231405 0.000000 5 C 3.384897 4.578899 2.915342 1.488059 0.000000 6 H 3.233702 3.430117 4.136313 2.190223 3.499010 7 C 2.784995 3.293620 3.370488 1.474371 2.524370 8 C 3.427193 4.415994 2.727035 2.529602 1.475542 9 C 3.275633 3.857972 2.965499 2.883199 2.473655 10 C 2.954099 3.239553 3.295590 2.473745 2.873728 11 H 4.148357 5.171645 3.139405 3.500547 2.189656 12 H 3.931079 4.283404 3.535984 3.970276 3.474517 13 H 3.495132 3.330128 4.017821 3.475140 3.963353 14 C 4.342648 5.661616 3.661214 2.486230 1.343185 15 H 4.983777 6.312021 4.044457 3.486472 2.136007 16 H 4.834183 6.166743 4.325731 2.771784 2.141227 17 C 3.774216 4.745951 4.127137 1.343529 2.488444 18 H 4.134253 4.859197 4.784912 2.137832 3.488567 19 H 4.452600 5.564896 4.583503 2.139949 2.772605 6 7 8 9 10 6 H 0.000000 7 C 1.091213 0.000000 8 C 3.920865 2.829703 0.000000 9 C 3.442953 2.440530 1.348288 0.000000 10 C 2.131289 1.349982 2.434259 1.456291 0.000000 11 H 5.010283 3.919381 1.091153 2.131472 3.438655 12 H 4.307039 3.396838 2.135388 1.088506 2.184401 13 H 2.491159 2.136535 3.393624 2.184888 1.091065 14 C 4.659612 3.778343 2.442470 3.676138 4.214793 15 H 5.613296 4.659943 2.700020 4.041377 4.871313 16 H 4.928214 4.219854 3.453544 4.602674 4.917237 17 C 2.642258 2.443588 3.784336 4.226090 3.679482 18 H 2.445116 2.706320 4.667249 4.886079 4.050778 19 H 3.722375 3.453223 4.223317 4.925736 4.603448 11 12 13 14 15 11 H 0.000000 12 H 2.495017 0.000000 13 H 4.306891 2.461890 0.000000 14 C 2.639920 4.573330 5.303138 0.000000 15 H 2.437547 4.760751 5.932158 1.080571 0.000000 16 H 3.719819 5.561477 6.001597 1.080157 1.801540 17 C 4.661026 5.312438 4.576651 2.945228 4.025639 18 H 5.615787 5.944912 4.769941 4.024489 5.104949 19 H 4.926463 6.008810 5.563077 2.703234 3.727173 16 17 18 19 16 H 0.000000 17 C 2.704521 0.000000 18 H 3.726539 1.079526 0.000000 19 H 2.086771 1.080178 1.799847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4222639 0.8389966 0.8052636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7019772020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000283 -0.000091 0.000263 Rot= 1.000000 0.000070 -0.000042 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.857195845811E-02 A.U. after 13 cycles NFock= 12 Conv=0.84D-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=1.45D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.25D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.41D-06 Max=6.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=2.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.97D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.29D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002528604 0.000003151 -0.002535519 2 8 -0.000453303 0.000692653 0.000062107 3 8 -0.002017137 0.000521141 -0.002862855 4 6 0.000604721 -0.000151070 0.000701972 5 6 0.000799387 -0.000162275 0.000804962 6 1 0.000082528 -0.000018395 0.000097037 7 6 0.000793814 -0.000183718 0.000950389 8 6 0.001366354 -0.000266771 0.001500700 9 6 0.000736774 -0.000162443 0.000729980 10 6 0.000396593 -0.000157180 0.000427471 11 1 0.000171787 -0.000004650 0.000217390 12 1 0.000062125 -0.000012918 0.000060693 13 1 0.000012912 -0.000013262 0.000004185 14 6 0.000073437 0.000056389 -0.000050485 15 1 0.000011808 0.000009683 -0.000009683 16 1 -0.000061492 -0.000000596 -0.000061121 17 6 -0.000003474 -0.000130443 0.000011112 18 1 -0.000017625 -0.000011912 -0.000020675 19 1 -0.000030603 -0.000007385 -0.000027660 ------------------------------------------------------------------- Cartesian Forces: Max 0.002862855 RMS 0.000790371 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 = 0.000000053 at pt 69 Maximum DWI gradient std dev = 0.005670574 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 5.45774 # 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 16 0 -1.484794 0.360357 -0.915216 2 8 0 -2.761438 0.571207 -0.346968 3 8 0 -0.826754 -0.750973 -1.489372 4 6 0 1.183679 0.882304 0.484481 5 6 0 1.712857 -0.407435 -0.035815 6 1 0 -0.339863 1.758719 1.791099 7 6 0 0.033172 0.809386 1.403445 8 6 0 1.014472 -1.639270 0.378325 9 6 0 -0.007316 -1.626381 1.257575 10 6 0 -0.503863 -0.366023 1.792784 11 1 0 1.368550 -2.569389 -0.069008 12 1 0 -0.506572 -2.539704 1.576203 13 1 0 -1.332714 -0.413069 2.500674 14 6 0 2.784923 -0.480636 -0.841769 15 1 0 3.172091 -1.412121 -1.229140 16 1 0 3.346340 0.380123 -1.174415 17 6 0 1.713669 2.073205 0.158927 18 1 0 1.342829 3.013530 0.537929 19 1 0 2.559779 2.190901 -0.502155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413218 0.000000 3 O 1.413409 2.606962 0.000000 4 C 3.058158 4.043765 3.256613 0.000000 5 C 3.404089 4.590629 2.946264 1.488007 0.000000 6 H 3.254294 3.441735 4.158980 2.190100 3.499072 7 C 2.807497 3.306134 3.397438 1.474272 2.524572 8 C 3.452258 4.435060 2.769021 2.529473 1.475354 9 C 3.294099 3.871581 2.997254 2.882646 2.473395 10 C 2.970374 3.248628 3.320391 2.473414 2.873907 11 H 4.176249 5.195903 3.184876 3.500673 2.189451 12 H 3.946447 4.296601 3.563682 3.969754 3.474340 13 H 3.505656 3.334534 4.036167 3.474947 3.963497 14 C 4.352373 5.666862 3.679223 2.486066 1.343222 15 H 4.992675 6.318115 4.061477 3.486353 2.136066 16 H 4.838123 6.166533 4.335122 2.771502 2.141243 17 C 3.783886 4.747474 4.140847 1.343547 2.488272 18 H 4.140823 4.857262 4.794634 2.137828 3.488425 19 H 4.458709 5.564427 4.593237 2.139983 2.772382 6 7 8 9 10 6 H 0.000000 7 C 1.091176 0.000000 8 C 3.921286 2.830147 0.000000 9 C 3.442985 2.440467 1.348072 0.000000 10 C 2.131063 1.349658 2.434583 1.456541 0.000000 11 H 5.011108 3.920137 1.091147 2.131219 3.439045 12 H 4.307020 3.396700 2.135244 1.088549 2.184446 13 H 2.491167 2.136340 3.393703 2.184972 1.091015 14 C 4.659506 3.778528 2.442449 3.676490 4.215462 15 H 5.613367 4.660301 2.700159 4.042064 4.872267 16 H 4.927768 4.219799 3.453484 4.603004 4.917832 17 C 2.641946 2.443385 3.784108 4.225607 3.679235 18 H 2.444676 2.706025 4.667101 4.885648 4.050471 19 H 3.722059 3.453062 4.222964 4.925269 4.603316 11 12 13 14 15 11 H 0.000000 12 H 2.494731 0.000000 13 H 4.306949 2.461653 0.000000 14 C 2.639349 4.573870 5.303906 0.000000 15 H 2.436787 4.761717 5.933201 1.080564 0.000000 16 H 3.719301 5.562033 6.002414 1.080161 1.801526 17 C 4.660980 5.311974 4.576656 2.944670 4.025073 18 H 5.615872 5.944469 4.769956 4.023978 5.104421 19 H 4.926155 6.008386 5.563195 2.702432 3.726285 16 17 18 19 16 H 0.000000 17 C 2.703690 0.000000 18 H 3.725722 1.079526 0.000000 19 H 2.085552 1.080178 1.799850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4151400 0.8327172 0.8012663 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2305397713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000306 -0.000097 0.000292 Rot= 1.000000 0.000068 -0.000038 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.899469304409E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=5.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.78D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=2.10D-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 16 -0.002347939 0.000033574 -0.002362019 2 8 -0.000411253 0.000616666 0.000061582 3 8 -0.001910881 0.000472193 -0.002626136 4 6 0.000538270 -0.000134320 0.000614198 5 6 0.000717637 -0.000142076 0.000712993 6 1 0.000066373 -0.000015646 0.000078069 7 6 0.000683012 -0.000165034 0.000801846 8 6 0.001226141 -0.000229171 0.001328096 9 6 0.000730764 -0.000155510 0.000724134 10 6 0.000407808 -0.000155940 0.000425897 11 1 0.000150801 -0.000002542 0.000189266 12 1 0.000065340 -0.000013023 0.000064475 13 1 0.000017589 -0.000013312 0.000009643 14 6 0.000100509 0.000035115 0.000000146 15 1 0.000014332 0.000006879 -0.000002919 16 1 -0.000050460 -0.000002895 -0.000048549 17 6 0.000035018 -0.000117294 0.000059709 18 1 -0.000012536 -0.000011195 -0.000013308 19 1 -0.000020526 -0.000006469 -0.000017122 ------------------------------------------------------------------- Cartesian Forces: Max 0.002626136 RMS 0.000727549 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 = 0.000000047 at pt 69 Maximum DWI gradient std dev = 0.005445576 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 5.76095 # 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 16 0 -1.493643 0.360586 -0.924209 2 8 0 -2.764767 0.575848 -0.346367 3 8 0 -0.841244 -0.747604 -1.509226 4 6 0 1.188855 0.880756 0.490559 5 6 0 1.719624 -0.408754 -0.028541 6 1 0 -0.332591 1.756886 1.799638 7 6 0 0.039836 0.807663 1.411228 8 6 0 1.026634 -1.641433 0.391504 9 6 0 0.000244 -1.628027 1.265088 10 6 0 -0.499576 -0.367429 1.797245 11 1 0 1.387264 -2.572566 -0.048400 12 1 0 -0.498315 -2.541517 1.584455 13 1 0 -1.330590 -0.414737 2.502499 14 6 0 2.786353 -0.480459 -0.841730 15 1 0 3.174109 -1.411624 -1.229263 16 1 0 3.342295 0.381363 -1.180766 17 6 0 1.714301 2.072230 0.159729 18 1 0 1.341544 3.012614 0.536704 19 1 0 2.558245 2.190424 -0.504026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412797 0.000000 3 O 1.412783 2.608392 0.000000 4 C 3.077002 4.052720 3.282073 0.000000 5 C 3.423330 4.602197 2.977464 1.487957 0.000000 6 H 3.273689 3.451908 4.180883 2.189998 3.499117 7 C 2.829435 3.317932 3.424063 1.474184 2.524736 8 C 3.477208 4.453708 2.810814 2.529341 1.475185 9 C 3.313503 3.885761 3.029862 2.882132 2.473130 10 C 2.987388 3.258211 3.345747 2.473094 2.874031 11 H 4.203575 5.219258 3.229666 3.500754 2.189279 12 H 3.963114 4.310783 3.592574 3.969271 3.474146 13 H 3.517107 3.339785 4.055145 3.474739 3.963586 14 C 4.362628 5.672398 3.698158 2.485940 1.343253 15 H 5.002168 6.324539 4.079505 3.486262 2.136119 16 H 4.842783 6.166867 4.345625 2.771286 2.141254 17 C 3.794147 4.749456 4.155440 1.343559 2.488123 18 H 4.147988 4.855865 4.805167 2.137817 3.488295 19 H 4.465720 5.564725 4.604233 2.140014 2.772201 6 7 8 9 10 6 H 0.000000 7 C 1.091141 0.000000 8 C 3.921595 2.830491 0.000000 9 C 3.442987 2.440391 1.347889 0.000000 10 C 2.130869 1.349376 2.434853 1.456749 0.000000 11 H 5.011716 3.920717 1.091136 2.131016 3.439360 12 H 4.306976 3.396561 2.135124 1.088587 2.184477 13 H 2.491177 2.136166 3.393758 2.185036 1.090966 14 C 4.659436 3.778681 2.442404 3.676683 4.215957 15 H 5.613434 4.660589 2.700249 4.042528 4.872992 16 H 4.927440 4.219763 3.453408 4.603168 4.918253 17 C 2.641687 2.443197 3.783900 4.225128 3.678946 18 H 2.444296 2.705743 4.666948 4.885200 4.050108 19 H 3.721795 3.452913 4.222670 4.924805 4.603122 11 12 13 14 15 11 H 0.000000 12 H 2.494512 0.000000 13 H 4.306977 2.461439 0.000000 14 C 2.638889 4.574208 5.304471 0.000000 15 H 2.436193 4.762391 5.933982 1.080558 0.000000 16 H 3.718884 5.562371 6.003006 1.080164 1.801511 17 C 4.660944 5.311514 4.576564 2.944221 4.024622 18 H 5.615930 5.944009 4.769842 4.023569 5.104000 19 H 4.925938 6.007960 5.563192 2.701795 3.725589 16 17 18 19 16 H 0.000000 17 C 2.703022 0.000000 18 H 3.725076 1.079527 0.000000 19 H 2.084566 1.080177 1.799854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4081522 0.8264269 0.7971192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7590051104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000330 -0.000101 0.000319 Rot= 1.000000 0.000067 -0.000033 -0.000049 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.938140115341E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.37D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.79D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.58D-08 Max=5.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.24D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.09D-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 16 -0.002183401 0.000057725 -0.002204993 2 8 -0.000371592 0.000547595 0.000060537 3 8 -0.001802936 0.000425295 -0.002398865 4 6 0.000478401 -0.000119835 0.000536798 5 6 0.000642256 -0.000124207 0.000630106 6 1 0.000052836 -0.000013343 0.000062040 7 6 0.000587559 -0.000147916 0.000675656 8 6 0.001098226 -0.000196536 0.001171537 9 6 0.000715895 -0.000147880 0.000710896 10 6 0.000412761 -0.000152871 0.000422105 11 1 0.000132232 -0.000001241 0.000163851 12 1 0.000067055 -0.000012707 0.000066623 13 1 0.000021223 -0.000013245 0.000014288 14 6 0.000124108 0.000019569 0.000041188 15 1 0.000016571 0.000004810 0.000002566 16 1 -0.000040504 -0.000004294 -0.000037758 17 6 0.000068984 -0.000104920 0.000098916 18 1 -0.000007793 -0.000010347 -0.000007031 19 1 -0.000011882 -0.000005652 -0.000008460 ------------------------------------------------------------------- Cartesian Forces: Max 0.002398865 RMS 0.000669865 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.005203660 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 6.06416 # 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 16 0 -1.502634 0.360933 -0.933393 2 8 0 -2.768089 0.580360 -0.345712 3 8 0 -0.856133 -0.744335 -1.529020 4 6 0 1.193895 0.879275 0.496364 5 6 0 1.726263 -0.410005 -0.021534 6 1 0 -0.326270 1.755095 1.806994 7 6 0 0.046096 0.805958 1.418408 8 6 0 1.038499 -1.643473 0.404212 9 6 0 0.008321 -1.629726 1.273080 10 6 0 -0.494853 -0.368921 1.802053 11 1 0 1.405133 -2.575444 -0.028869 12 1 0 -0.489128 -2.543446 1.593635 13 1 0 -1.327749 -0.416506 2.504990 14 6 0 2.788114 -0.480400 -0.841237 15 1 0 3.176561 -1.411296 -1.228706 16 1 0 3.338914 0.382365 -1.186224 17 6 0 1.715332 2.071255 0.161012 18 1 0 1.340755 3.011653 0.536145 19 1 0 2.557496 2.189930 -0.504911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412407 0.000000 3 O 1.412216 2.609715 0.000000 4 C 3.095827 4.061497 3.307703 0.000000 5 C 3.442616 4.613579 3.008830 1.487910 0.000000 6 H 3.291996 3.460726 4.202010 2.189911 3.499152 7 C 2.850890 3.329061 3.450327 1.474104 2.524869 8 C 3.502026 4.471905 2.852273 2.529209 1.475033 9 C 3.333801 3.900439 3.063162 2.881658 2.472866 10 C 3.005157 3.268276 3.371573 2.472789 2.874111 11 H 4.230317 5.241686 3.273643 3.500796 2.189133 12 H 3.981015 4.325841 3.622494 3.968827 3.473946 13 H 3.529514 3.345866 4.074694 3.474524 3.963630 14 C 4.373426 5.678217 3.717962 2.485845 1.343278 15 H 5.012272 6.331290 4.098493 3.486194 2.136168 16 H 4.848193 6.167751 4.357222 2.771124 2.141261 17 C 3.805027 4.751905 4.170874 1.343568 2.487990 18 H 4.155805 4.855044 4.816500 2.137800 3.488176 19 H 4.473643 5.565781 4.616446 2.140042 2.772051 6 7 8 9 10 6 H 0.000000 7 C 1.091108 0.000000 8 C 3.921818 2.830754 0.000000 9 C 3.442968 2.440308 1.347734 0.000000 10 C 2.130701 1.349129 2.435079 1.456924 0.000000 11 H 5.012157 3.921157 1.091123 2.130853 3.439617 12 H 4.306913 3.396421 2.135023 1.088621 2.184498 13 H 2.491186 2.136008 3.393796 2.185084 1.090918 14 C 4.659394 3.778806 2.442342 3.676756 4.216311 15 H 5.613495 4.660820 2.700303 4.042819 4.873534 16 H 4.927202 4.219738 3.453320 4.603209 4.918537 17 C 2.641468 2.443025 3.783709 4.224671 3.678640 18 H 2.443965 2.705480 4.666794 4.884757 4.049723 19 H 3.721572 3.452777 4.222421 4.924360 4.602895 11 12 13 14 15 11 H 0.000000 12 H 2.494347 0.000000 13 H 4.306983 2.461245 0.000000 14 C 2.638521 4.574394 5.304870 0.000000 15 H 2.435736 4.762841 5.934552 1.080551 0.000000 16 H 3.718551 5.562544 6.003416 1.080167 1.801495 17 C 4.660912 5.311075 4.576411 2.943859 4.024260 18 H 5.615963 5.943558 4.769648 4.023241 5.103662 19 H 4.925785 6.007551 5.563106 2.701289 3.725044 16 17 18 19 16 H 0.000000 17 C 2.702483 0.000000 18 H 3.724561 1.079528 0.000000 19 H 2.083769 1.080175 1.799858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013115 0.8201377 0.7928227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2880800102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000354 -0.000104 0.000346 Rot= 1.000000 0.000064 -0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973529192612E-02 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=1.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.76D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=5.39D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.002033729 0.000076628 -0.002062716 2 8 -0.000334110 0.000485086 0.000058736 3 8 -0.001693540 0.000379928 -0.002181455 4 6 0.000425474 -0.000107125 0.000469674 5 6 0.000573754 -0.000108427 0.000556224 6 1 0.000041824 -0.000011545 0.000048853 7 6 0.000506765 -0.000132604 0.000570575 8 6 0.000981946 -0.000168330 0.001030753 9 6 0.000693229 -0.000139448 0.000690202 10 6 0.000412108 -0.000147895 0.000415540 11 1 0.000115850 -0.000000515 0.000141156 12 1 0.000067392 -0.000012016 0.000067173 13 1 0.000023904 -0.000013024 0.000018060 14 6 0.000143348 0.000008709 0.000073104 15 1 0.000018356 0.000003341 0.000006809 16 1 -0.000031724 -0.000005002 -0.000028669 17 6 0.000097475 -0.000093410 0.000129334 18 1 -0.000003570 -0.000009425 -0.000001826 19 1 -0.000004752 -0.000004926 -0.000001528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181455 RMS 0.000616849 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.004971178 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.36738 # 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 16 0 -1.511778 0.361392 -0.942792 2 8 0 -2.771396 0.584738 -0.345005 3 8 0 -0.871362 -0.741192 -1.548659 4 6 0 1.198809 0.877857 0.501916 5 6 0 1.732769 -0.411190 -0.014794 6 1 0 -0.320794 1.753349 1.813292 7 6 0 0.052001 0.804275 1.425056 8 6 0 1.050054 -1.645394 0.416432 9 6 0 0.016847 -1.631465 1.281488 10 6 0 -0.489724 -0.370487 1.807199 11 1 0 1.422162 -2.578047 -0.010432 12 1 0 -0.479129 -2.545465 1.603626 13 1 0 -1.324228 -0.418368 2.508133 14 6 0 2.790204 -0.480430 -0.840318 15 1 0 3.179442 -1.411096 -1.227529 16 1 0 3.336195 0.383173 -1.190815 17 6 0 1.716762 2.070285 0.162752 18 1 0 1.340479 3.010661 0.536234 19 1 0 2.557501 2.189422 -0.504883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412045 0.000000 3 O 1.411700 2.610939 0.000000 4 C 3.114675 4.070100 3.333434 0.000000 5 C 3.461957 4.624760 3.040253 1.487866 0.000000 6 H 3.309379 3.468334 4.222389 2.189837 3.499179 7 C 2.871978 3.339593 3.476211 1.474031 2.524976 8 C 3.526708 4.489628 2.893269 2.529077 1.474895 9 C 3.354935 3.915524 3.096971 2.881225 2.472610 10 C 3.023689 3.278790 3.397771 2.472503 2.874159 11 H 4.256477 5.263180 3.316689 3.500808 2.189009 12 H 4.000053 4.341638 3.653237 3.968422 3.473745 13 H 3.542892 3.352747 4.094736 3.474308 3.963640 14 C 4.384771 5.684304 3.738556 2.485774 1.343299 15 H 5.022981 6.338349 4.118362 3.486143 2.136212 16 H 4.854363 6.169173 4.369872 2.771006 2.141265 17 C 3.816545 4.754811 4.187089 1.343575 2.487870 18 H 4.164315 4.854812 4.828604 2.137779 3.488064 19 H 4.482465 5.567559 4.629802 2.140068 2.771922 6 7 8 9 10 6 H 0.000000 7 C 1.091076 0.000000 8 C 3.921976 2.830955 0.000000 9 C 3.442932 2.440220 1.347602 0.000000 10 C 2.130553 1.348912 2.435269 1.457070 0.000000 11 H 5.012470 3.921487 1.091108 2.130723 3.439827 12 H 4.306836 3.396284 2.134937 1.088652 2.184510 13 H 2.491192 2.135865 3.393821 2.185119 1.090870 14 C 4.659370 3.778907 2.442270 3.676744 4.216558 15 H 5.613552 4.661004 2.700333 4.042986 4.873933 16 H 4.927029 4.219720 3.453226 4.603163 4.918714 17 C 2.641282 2.442872 3.783533 4.224243 3.678336 18 H 2.443673 2.705239 4.666642 4.884335 4.049340 19 H 3.721381 3.452655 4.222207 4.923943 4.602655 11 12 13 14 15 11 H 0.000000 12 H 2.494223 0.000000 13 H 4.306976 2.461071 0.000000 14 C 2.638228 4.574469 5.305141 0.000000 15 H 2.435392 4.763126 5.934958 1.080545 0.000000 16 H 3.718286 5.562600 6.003684 1.080169 1.801477 17 C 4.660876 5.310669 4.576224 2.943565 4.023969 18 H 5.615974 5.943133 4.769411 4.022973 5.103389 19 H 4.925671 6.007169 5.562971 2.700884 3.724615 16 17 18 19 16 H 0.000000 17 C 2.702046 0.000000 18 H 3.724147 1.079530 0.000000 19 H 2.083123 1.080172 1.799861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3946253 0.8138612 0.7883786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8184332170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000377 -0.000106 0.000370 Rot= 1.000000 0.000061 -0.000024 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100592394217E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.32D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.41D-07 Max=1.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.73D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.27D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.19D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.13D-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 16 -0.001897611 0.000091251 -0.001933455 2 8 -0.000298662 0.000428684 0.000056022 3 8 -0.001583569 0.000335797 -0.001974885 4 6 0.000379517 -0.000095787 0.000412424 5 6 0.000512351 -0.000094503 0.000491048 6 1 0.000033169 -0.000010227 0.000038350 7 6 0.000439658 -0.000119100 0.000484924 8 6 0.000876639 -0.000144031 0.000905180 9 6 0.000664076 -0.000130243 0.000662585 10 6 0.000406615 -0.000141137 0.000406083 11 1 0.000101435 -0.000000170 0.000121132 12 1 0.000066505 -0.000011037 0.000066257 13 1 0.000025742 -0.000012639 0.000020957 14 6 0.000157753 0.000001569 0.000096675 15 1 0.000019592 0.000002351 0.000009894 16 1 -0.000024157 -0.000005204 -0.000021147 17 6 0.000120042 -0.000082808 0.000151749 18 1 0.000000046 -0.000008482 0.000002396 19 1 0.000000860 -0.000004284 0.000003810 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974885 RMS 0.000568107 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.004773111 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 6.67060 # 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 16 0 -1.521088 0.361954 -0.952433 2 8 0 -2.774678 0.588977 -0.344249 3 8 0 -0.886870 -0.738204 -1.568053 4 6 0 1.203619 0.876500 0.507252 5 6 0 1.739145 -0.412311 -0.008309 6 1 0 -0.316027 1.751648 1.818698 7 6 0 0.057618 0.802615 1.431261 8 6 0 1.061293 -1.647202 0.428162 9 6 0 0.025747 -1.633227 1.290237 10 6 0 -0.484220 -0.372114 1.812670 11 1 0 1.438368 -2.580396 0.006917 12 1 0 -0.468455 -2.547546 1.614288 13 1 0 -1.320071 -0.420310 2.511902 14 6 0 2.792607 -0.480524 -0.839012 15 1 0 3.182724 -1.410988 -1.225807 16 1 0 3.334118 0.383826 -1.194585 17 6 0 1.718576 2.069325 0.164917 18 1 0 1.340715 3.009648 0.536939 19 1 0 2.558200 2.188905 -0.504033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411706 0.000000 3 O 1.411230 2.612073 0.000000 4 C 3.133603 4.078551 3.359212 0.000000 5 C 3.481375 4.635734 3.071638 1.487825 0.000000 6 H 3.326046 3.474926 4.242087 2.189771 3.499200 7 C 2.892834 3.349623 3.501724 1.473965 2.525062 8 C 3.551259 4.506860 2.933682 2.528949 1.474769 9 C 3.376835 3.930918 3.131096 2.880830 2.472366 10 C 3.042983 3.289711 3.424243 2.472237 2.874184 11 H 4.282074 5.283749 3.358710 3.500795 2.188902 12 H 4.020109 4.358017 3.684574 3.968054 3.473549 13 H 3.557240 3.360378 4.115186 3.474097 3.963626 14 C 4.396657 5.690631 3.759847 2.485723 1.343318 15 H 5.034273 6.345679 4.139005 3.486108 2.136253 16 H 4.861290 6.171106 4.383511 2.770920 2.141267 17 C 3.828708 4.758152 4.204016 1.343579 2.487759 18 H 4.173540 4.855163 4.841439 2.137756 3.487957 19 H 4.492149 5.569999 4.644202 2.140092 2.771808 6 7 8 9 10 6 H 0.000000 7 C 1.091045 0.000000 8 C 3.922088 2.831109 0.000000 9 C 3.442885 2.440129 1.347489 0.000000 10 C 2.130420 1.348721 2.435431 1.457193 0.000000 11 H 5.012689 3.921733 1.091093 2.130619 3.440000 12 H 4.306749 3.396149 2.134864 1.088679 2.184516 13 H 2.491192 2.135733 3.393838 2.185145 1.090823 14 C 4.659357 3.778988 2.442194 3.676675 4.216724 15 H 5.613602 4.661152 2.700347 4.043065 4.874226 16 H 4.926902 4.219704 3.453131 4.603060 4.918814 17 C 2.641121 2.442737 3.783370 4.223850 3.678046 18 H 2.443412 2.705023 4.666493 4.883943 4.048974 19 H 3.721217 3.452547 4.222018 4.923558 4.602418 11 12 13 14 15 11 H 0.000000 12 H 2.494131 0.000000 13 H 4.306960 2.460914 0.000000 14 C 2.637995 4.574470 5.305315 0.000000 15 H 2.435139 4.763298 5.935240 1.080539 0.000000 16 H 3.718076 5.562577 6.003845 1.080170 1.801458 17 C 4.660835 5.310299 4.576024 2.943322 4.023732 18 H 5.615964 5.942742 4.769159 4.022752 5.103165 19 H 4.925579 6.006821 5.562810 2.700557 3.724274 16 17 18 19 16 H 0.000000 17 C 2.701689 0.000000 18 H 3.723811 1.079531 0.000000 19 H 2.082599 1.080168 1.799865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3880971 0.8076083 0.7837904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3506372827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000399 -0.000107 0.000392 Rot= 1.000000 0.000058 -0.000020 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.103558298880E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.85D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.24D-07 Max=9.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.22D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.06D-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 16 -0.001773739 0.000102366 -0.001815585 2 8 -0.000265124 0.000377915 0.000052324 3 8 -0.001474319 0.000292848 -0.001780393 4 6 0.000340254 -0.000085516 0.000364357 5 6 0.000457914 -0.000082200 0.000434076 6 1 0.000026626 -0.000009295 0.000030301 7 6 0.000385039 -0.000107242 0.000416721 8 6 0.000781643 -0.000123130 0.000793994 9 6 0.000629840 -0.000120420 0.000629045 10 6 0.000397158 -0.000132870 0.000394008 11 1 0.000088774 -0.000000060 0.000103638 12 1 0.000064562 -0.000009874 0.000064073 13 1 0.000026857 -0.000012099 0.000023036 14 6 0.000167273 -0.000002695 0.000112912 15 1 0.000020250 0.000001720 0.000011946 16 1 -0.000017785 -0.000005054 -0.000015034 17 6 0.000136716 -0.000073124 0.000167133 18 1 0.000003016 -0.000007559 0.000005712 19 1 0.000005046 -0.000003712 0.000007737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001815585 RMS 0.000523322 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004629912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 6.97382 # 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 16 0 -1.530575 0.362612 -0.962341 2 8 0 -2.777926 0.593075 -0.343452 3 8 0 -0.902599 -0.735405 -1.587125 4 6 0 1.208356 0.875201 0.512417 5 6 0 1.745401 -0.413367 -0.002058 6 1 0 -0.311806 1.749985 1.823406 7 6 0 0.063022 0.800981 1.437128 8 6 0 1.072216 -1.648899 0.439404 9 6 0 0.034941 -1.634997 1.299248 10 6 0 -0.478373 -0.373785 1.818449 11 1 0 1.453779 -2.582513 0.023204 12 1 0 -0.457250 -2.549659 1.625464 13 1 0 -1.315329 -0.422317 2.516261 14 6 0 2.795300 -0.480657 -0.837361 15 1 0 3.186363 -1.410938 -1.223624 16 1 0 3.332649 0.384363 -1.197591 17 6 0 1.720750 2.068381 0.167472 18 1 0 1.341448 3.008628 0.538224 19 1 0 2.559516 2.188390 -0.502470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411390 0.000000 3 O 1.410798 2.613127 0.000000 4 C 3.152681 4.086875 3.385004 0.000000 5 C 3.500901 4.646500 3.102910 1.487787 0.000000 6 H 3.342243 3.480727 4.261211 2.189711 3.499216 7 C 2.913618 3.359267 3.526899 1.473903 2.525134 8 C 3.575694 4.523594 2.973413 2.528823 1.474655 9 C 3.399422 3.946516 3.165343 2.880469 2.472135 10 C 3.063038 3.300997 3.450894 2.471991 2.874193 11 H 4.307137 5.303406 3.399630 3.500764 2.188807 12 H 4.041050 4.374807 3.716259 3.967718 3.473362 13 H 3.572550 3.368704 4.135958 3.473893 3.963595 14 C 4.409072 5.697165 3.781732 2.485688 1.343334 15 H 5.046112 6.353228 4.160299 3.486084 2.136291 16 H 4.868959 6.173511 4.398061 2.770861 2.141268 17 C 3.841515 4.761896 4.221586 1.343583 2.487654 18 H 4.183492 4.856077 4.854960 2.137730 3.487855 19 H 4.502643 5.573025 4.659538 2.140115 2.771703 6 7 8 9 10 6 H 0.000000 7 C 1.091016 0.000000 8 C 3.922167 2.831226 0.000000 9 C 3.442830 2.440039 1.347392 0.000000 10 C 2.130298 1.348551 2.435571 1.457297 0.000000 11 H 5.012840 3.921916 1.091076 2.130535 3.440144 12 H 4.306655 3.396019 2.134801 1.088704 2.184517 13 H 2.491185 2.135612 3.393849 2.185164 1.090776 14 C 4.659351 3.779053 2.442117 3.676572 4.216833 15 H 5.613645 4.661271 2.700353 4.043087 4.874441 16 H 4.926804 4.219690 3.453037 4.602923 4.918859 17 C 2.640980 2.442620 3.783215 4.223492 3.677777 18 H 2.443178 2.704830 4.666349 4.883582 4.048634 19 H 3.721073 3.452452 4.221845 4.923206 4.602192 11 12 13 14 15 11 H 0.000000 12 H 2.494063 0.000000 13 H 4.306941 2.460772 0.000000 14 C 2.637811 4.574424 5.305417 0.000000 15 H 2.434957 4.763393 5.935431 1.080532 0.000000 16 H 3.717909 5.562505 6.003926 1.080171 1.801438 17 C 4.660784 5.309964 4.575824 2.943119 4.023535 18 H 5.615935 5.942387 4.768907 4.022566 5.102978 19 H 4.925496 6.006504 5.562639 2.700289 3.723998 16 17 18 19 16 H 0.000000 17 C 2.701395 0.000000 18 H 3.723534 1.079533 0.000000 19 H 2.082173 1.080163 1.799868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3817263 0.8013882 0.7790633 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8851378750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000419 -0.000107 0.000411 Rot= 1.000000 0.000054 -0.000017 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106274151176E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.83D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.09D-07 Max=9.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.68D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=5.18D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=2.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001660908 0.000110510 -0.001707652 2 8 -0.000233354 0.000332298 0.000047638 3 8 -0.001367234 0.000251242 -0.001599185 4 6 0.000307158 -0.000076090 0.000324593 5 6 0.000410063 -0.000071285 0.000384650 6 1 0.000021905 -0.000008626 0.000024430 7 6 0.000341569 -0.000096754 0.000363798 8 6 0.000696189 -0.000105133 0.000696079 9 6 0.000591949 -0.000110188 0.000590929 10 6 0.000384617 -0.000123504 0.000379845 11 1 0.000077676 -0.000000088 0.000088482 12 1 0.000061751 -0.000008638 0.000060874 13 1 0.000027372 -0.000011427 0.000024395 14 6 0.000172193 -0.000004800 0.000122955 15 1 0.000020364 0.000001347 0.000013121 16 1 -0.000012539 -0.000004675 -0.000010150 17 6 0.000147907 -0.000064314 0.000176523 18 1 0.000005361 -0.000006679 0.000008245 19 1 0.000007960 -0.000003198 0.000010430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707652 RMS 0.000482240 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 = 0.000000037 at pt 68 Maximum DWI gradient std dev = 0.004563523 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.27705 # 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 16 0 -1.540250 0.363358 -0.972543 2 8 0 -2.781128 0.597029 -0.342621 3 8 0 -0.918495 -0.732827 -1.605809 4 6 0 1.213052 0.873959 0.517461 5 6 0 1.751551 -0.414359 0.003983 6 1 0 -0.307956 1.748357 1.827631 7 6 0 0.068298 0.799376 1.442771 8 6 0 1.082822 -1.650490 0.450169 9 6 0 0.044349 -1.636755 1.308437 10 6 0 -0.472212 -0.375485 1.824517 11 1 0 1.468422 -2.584419 0.038463 12 1 0 -0.445666 -2.551774 1.636991 13 1 0 -1.310051 -0.424372 2.521172 14 6 0 2.798253 -0.480809 -0.835412 15 1 0 3.190302 -1.410916 -1.221073 16 1 0 3.331746 0.384815 -1.199898 17 6 0 1.723254 2.067462 0.170379 18 1 0 1.342649 3.007611 0.540047 19 1 0 2.561356 2.187887 -0.500309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411092 0.000000 3 O 1.410399 2.614108 0.000000 4 C 3.171986 4.095107 3.410796 0.000000 5 C 3.520568 4.657061 3.134006 1.487752 0.000000 6 H 3.358236 3.485991 4.279900 2.189654 3.499229 7 C 2.934498 3.368650 3.551794 1.473846 2.525193 8 C 3.600027 4.539820 3.012378 2.528702 1.474551 9 C 3.422612 3.962209 3.199529 2.880138 2.471921 10 C 3.083850 3.312607 3.477642 2.471765 2.874191 11 H 4.331700 5.322172 3.439389 3.500719 2.188723 12 H 4.062730 4.391834 3.748051 3.967410 3.473186 13 H 3.588809 3.377668 4.156974 3.473697 3.963552 14 C 4.421994 5.703864 3.804108 2.485664 1.343348 15 H 5.058452 6.360935 4.182109 3.486068 2.136327 16 H 4.877345 6.176341 4.413438 2.770821 2.141267 17 C 3.854958 4.766005 4.239729 1.343585 2.487555 18 H 4.194176 4.857525 4.869121 2.137703 3.487757 19 H 4.513877 5.576543 4.675688 2.140137 2.771603 6 7 8 9 10 6 H 0.000000 7 C 1.090986 0.000000 8 C 3.922222 2.831317 0.000000 9 C 3.442770 2.439949 1.347308 0.000000 10 C 2.130186 1.348398 2.435693 1.457386 0.000000 11 H 5.012942 3.922052 1.091060 2.130466 3.440267 12 H 4.306557 3.395892 2.134745 1.088725 2.184515 13 H 2.491173 2.135499 3.393856 2.185176 1.090730 14 C 4.659348 3.779106 2.442043 3.676451 4.216901 15 H 5.613681 4.661369 2.700355 4.043074 4.874602 16 H 4.926725 4.219674 3.452948 4.602768 4.918866 17 C 2.640857 2.442519 3.783068 4.223165 3.677531 18 H 2.442968 2.704660 4.666208 4.883251 4.048323 19 H 3.720947 3.452370 4.221684 4.922883 4.601981 11 12 13 14 15 11 H 0.000000 12 H 2.494011 0.000000 13 H 4.306920 2.460645 0.000000 14 C 2.637666 4.574351 5.305469 0.000000 15 H 2.434833 4.763439 5.935557 1.080525 0.000000 16 H 3.717776 5.562404 6.003951 1.080171 1.801417 17 C 4.660723 5.309662 4.575631 2.942946 4.023368 18 H 5.615888 5.942063 4.768667 4.022406 5.102817 19 H 4.925412 6.006216 5.562467 2.700066 3.723769 16 17 18 19 16 H 0.000000 17 C 2.701150 0.000000 18 H 3.723302 1.079534 0.000000 19 H 2.081825 1.080158 1.799871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3755082 0.7952085 0.7742039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4222563386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000437 -0.000105 0.000427 Rot= 1.000000 0.000050 -0.000014 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108761629308E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=9.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.15D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001557970 0.000116026 -0.001608441 2 8 -0.000203277 0.000291401 0.000042064 3 8 -0.001263708 0.000211233 -0.001432257 4 6 0.000279542 -0.000067371 0.000292125 5 6 0.000368211 -0.000061537 0.000342016 6 1 0.000018707 -0.000008085 0.000020442 7 6 0.000307760 -0.000087332 0.000323860 8 6 0.000619496 -0.000089595 0.000610130 9 6 0.000551759 -0.000099805 0.000549745 10 6 0.000369896 -0.000113463 0.000364326 11 1 0.000067921 -0.000000177 0.000075422 12 1 0.000058267 -0.000007426 0.000056939 13 1 0.000027418 -0.000010654 0.000025173 14 6 0.000173050 -0.000005327 0.000127990 15 1 0.000019994 0.000001152 0.000013572 16 1 -0.000008297 -0.000004160 -0.000006298 17 6 0.000154295 -0.000056293 0.000180999 18 1 0.000007137 -0.000005855 0.000010113 19 1 0.000009799 -0.000002732 0.000012082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001608441 RMS 0.000444657 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004595469 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 7.58029 # 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 16 0 -1.550122 0.364179 -0.983062 2 8 0 -2.784271 0.600837 -0.341768 3 8 0 -0.934509 -0.730504 -1.624054 4 6 0 1.217744 0.872776 0.522440 5 6 0 1.757607 -0.415286 0.009842 6 1 0 -0.304295 1.746759 1.831599 7 6 0 0.073536 0.797802 1.448307 8 6 0 1.093110 -1.651975 0.460467 9 6 0 0.053890 -1.638482 1.317721 10 6 0 -0.465765 -0.377194 1.830859 11 1 0 1.482322 -2.586128 0.052732 12 1 0 -0.433852 -2.553862 1.648705 13 1 0 -1.304281 -0.426455 2.526601 14 6 0 2.801432 -0.480961 -0.833210 15 1 0 3.194475 -1.410898 -1.218245 16 1 0 3.331363 0.385211 -1.201570 17 6 0 1.726054 2.066576 0.173601 18 1 0 1.344288 3.006609 0.542367 19 1 0 2.563622 2.187409 -0.497673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410811 0.000000 3 O 1.410029 2.615023 0.000000 4 C 3.191597 4.103283 3.436588 0.000000 5 C 3.540409 4.667418 3.164880 1.487720 0.000000 6 H 3.374304 3.490980 4.298318 2.189599 3.499239 7 C 2.955647 3.377902 3.576490 1.473792 2.525245 8 C 3.624270 4.555527 3.050505 2.528585 1.474456 9 C 3.446318 3.977890 3.233481 2.879834 2.471722 10 C 3.105417 3.324503 3.504422 2.471556 2.874184 11 H 4.355789 5.340055 3.477934 3.500663 2.188647 12 H 4.084999 4.408920 3.779715 3.967126 3.473021 13 H 3.606005 3.387217 4.178172 3.473510 3.963503 14 C 4.435397 5.710681 3.826874 2.485650 1.343361 15 H 5.071234 6.368728 4.204299 3.486060 2.136359 16 H 4.886419 6.179541 4.429557 2.770796 2.141266 17 C 3.869025 4.770432 4.258382 1.343587 2.487459 18 H 4.205589 4.859468 4.883883 2.137675 3.487661 19 H 4.525777 5.580454 4.692533 2.140158 2.771507 6 7 8 9 10 6 H 0.000000 7 C 1.090957 0.000000 8 C 3.922261 2.831390 0.000000 9 C 3.442705 2.439860 1.347236 0.000000 10 C 2.130081 1.348260 2.435802 1.457464 0.000000 11 H 5.013010 3.922154 1.091043 2.130410 3.440373 12 H 4.306457 3.395770 2.134695 1.088744 2.184510 13 H 2.491156 2.135393 3.393861 2.185184 1.090684 14 C 4.659343 3.779149 2.441974 3.676322 4.216943 15 H 5.613709 4.661450 2.700357 4.043043 4.874724 16 H 4.926655 4.219658 3.452864 4.602607 4.918848 17 C 2.640749 2.442433 3.782927 4.222866 3.677307 18 H 2.442779 2.704509 4.666070 4.882947 4.048040 19 H 3.720836 3.452299 4.221529 4.922585 4.601785 11 12 13 14 15 11 H 0.000000 12 H 2.493971 0.000000 13 H 4.306898 2.460531 0.000000 14 C 2.637551 4.574263 5.305485 0.000000 15 H 2.434752 4.763458 5.935639 1.080517 0.000000 16 H 3.717672 5.562289 6.003936 1.080171 1.801395 17 C 4.660651 5.309385 4.575450 2.942796 4.023222 18 H 5.615826 5.941768 4.768441 4.022266 5.102677 19 H 4.925323 6.005950 5.562300 2.699877 3.723575 16 17 18 19 16 H 0.000000 17 C 2.700944 0.000000 18 H 3.723105 1.079535 0.000000 19 H 2.081541 1.080152 1.799874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3694343 0.7890747 0.7692212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9622081861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000452 -0.000102 0.000441 Rot= 1.000000 0.000045 -0.000012 -0.000039 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111040986997E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.82D-07 Max=9.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=5.11D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=9.95D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001463924 0.000119077 -0.001516949 2 8 -0.000174758 0.000254819 0.000035725 3 8 -0.001164990 0.000173172 -0.001280219 4 6 0.000256630 -0.000059256 0.000265894 5 6 0.000331631 -0.000052767 0.000305328 6 1 0.000016726 -0.000007561 0.000018016 7 6 0.000282112 -0.000078682 0.000294671 8 6 0.000550667 -0.000076105 0.000534746 9 6 0.000510516 -0.000089506 0.000507007 10 6 0.000353862 -0.000103153 0.000348261 11 1 0.000059335 -0.000000299 0.000064181 12 1 0.000054299 -0.000006316 0.000052530 13 1 0.000027120 -0.000009815 0.000025516 14 6 0.000170556 -0.000004748 0.000129184 15 1 0.000019231 0.000001067 0.000013462 16 1 -0.000004918 -0.000003565 -0.000003295 17 6 0.000156710 -0.000048967 0.000181615 18 1 0.000008428 -0.000005089 0.000011439 19 1 0.000010768 -0.000002304 0.000012887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516949 RMS 0.000410395 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 = 0.000000037 at pt 35 Maximum DWI gradient std dev = 0.004745350 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 7.88352 # 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 16 0 -1.560198 0.365063 -0.993918 2 8 0 -2.787339 0.604498 -0.340901 3 8 0 -0.950598 -0.728470 -1.641826 4 6 0 1.222468 0.871653 0.527408 5 6 0 1.763580 -0.416144 0.015546 6 1 0 -0.300640 1.745188 1.835533 7 6 0 0.078822 0.796266 1.453858 8 6 0 1.103073 -1.653354 0.470306 9 6 0 0.063487 -1.640161 1.327021 10 6 0 -0.459054 -0.378894 1.837465 11 1 0 1.495489 -2.587653 0.066038 12 1 0 -0.421954 -2.555898 1.660446 13 1 0 -1.298056 -0.428545 2.532523 14 6 0 2.804801 -0.481095 -0.830795 15 1 0 3.198812 -1.410861 -1.215228 16 1 0 3.331453 0.385576 -1.202663 17 6 0 1.729114 2.065731 0.177099 18 1 0 1.346332 3.005633 0.545145 19 1 0 2.566211 2.186966 -0.494679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410544 0.000000 3 O 1.409685 2.615880 0.000000 4 C 3.211588 4.111434 3.462396 0.000000 5 C 3.560450 4.677567 3.195495 1.487692 0.000000 6 H 3.390727 3.495957 4.316649 2.189546 3.499245 7 C 2.977235 3.387155 3.601081 1.473742 2.525290 8 C 3.648421 4.570696 3.087730 2.528473 1.474369 9 C 3.470452 3.993453 3.267047 2.879553 2.471537 10 C 3.127735 3.336653 3.531188 2.471362 2.874175 11 H 4.379414 5.357056 3.515210 3.500600 2.188578 12 H 4.107708 4.425895 3.811031 3.966863 3.472866 13 H 3.624130 3.397309 4.199508 3.473332 3.963450 14 C 4.449248 5.717564 3.849933 2.485643 1.343374 15 H 5.084394 6.376530 4.226730 3.486056 2.136389 16 H 4.896146 6.183056 4.446339 2.770783 2.141265 17 C 3.883701 4.775132 4.277489 1.343588 2.487366 18 H 4.217729 4.861869 4.899210 2.137646 3.487568 19 H 4.538262 5.584654 4.709954 2.140177 2.771413 6 7 8 9 10 6 H 0.000000 7 C 1.090926 0.000000 8 C 3.922288 2.831449 0.000000 9 C 3.442639 2.439774 1.347172 0.000000 10 C 2.129982 1.348135 2.435901 1.457531 0.000000 11 H 5.013054 3.922231 1.091026 2.130363 3.440466 12 H 4.306357 3.395653 2.134649 1.088761 2.184504 13 H 2.491134 2.135292 3.393864 2.185188 1.090639 14 C 4.659335 3.779186 2.441911 3.676194 4.216967 15 H 5.613729 4.661520 2.700361 4.043003 4.874821 16 H 4.926589 4.219642 3.452787 4.602446 4.918815 17 C 2.640654 2.442359 3.782789 4.222590 3.677103 18 H 2.442609 2.704375 4.665934 4.882665 4.047781 19 H 3.720738 3.452238 4.221377 4.922308 4.601605 11 12 13 14 15 11 H 0.000000 12 H 2.493939 0.000000 13 H 4.306876 2.460427 0.000000 14 C 2.637460 4.574170 5.305478 0.000000 15 H 2.434706 4.763461 5.935689 1.080509 0.000000 16 H 3.717588 5.562169 6.003895 1.080170 1.801371 17 C 4.660569 5.309130 4.575280 2.942664 4.023093 18 H 5.615750 5.941495 4.768232 4.022141 5.102551 19 H 4.925225 6.005702 5.562140 2.699713 3.723404 16 17 18 19 16 H 0.000000 17 C 2.700769 0.000000 18 H 3.722935 1.079536 0.000000 19 H 2.081308 1.080146 1.799877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3634933 0.7829914 0.7641263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5051447980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000464 -0.000098 0.000452 Rot= 1.000000 0.000040 -0.000011 -0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113131344699E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.70D-07 Max=9.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.08D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=9.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001377874 0.000119743 -0.001432368 2 8 -0.000147665 0.000222177 0.000028776 3 8 -0.001072087 0.000137407 -0.001143262 4 6 0.000237617 -0.000051670 0.000244843 5 6 0.000299575 -0.000044806 0.000273756 6 1 0.000015684 -0.000006978 0.000016839 7 6 0.000263159 -0.000070579 0.000274120 8 6 0.000488801 -0.000064329 0.000468534 9 6 0.000469305 -0.000079495 0.000464085 10 6 0.000337298 -0.000092899 0.000332419 11 1 0.000051741 -0.000000438 0.000054490 12 1 0.000050031 -0.000005356 0.000047887 13 1 0.000026598 -0.000008942 0.000025573 14 6 0.000165478 -0.000003423 0.000127595 15 1 0.000018172 0.000001046 0.000012944 16 1 -0.000002246 -0.000002931 -0.000000964 17 6 0.000156022 -0.000042239 0.000179358 18 1 0.000009328 -0.000004382 0.000012343 19 1 0.000011064 -0.000001906 0.000013031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432368 RMS 0.000379287 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 = 0.000000037 at pt 37 Maximum DWI gradient std dev = 0.005032950 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30324 NET REACTION COORDINATE UP TO THIS POINT = 8.18676 # 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 16 0 -1.570478 0.365993 -1.005127 2 8 0 -2.790314 0.608009 -0.340034 3 8 0 -0.966723 -0.726758 -1.659102 4 6 0 1.227254 0.870595 0.532418 5 6 0 1.769476 -0.416929 0.021117 6 1 0 -0.296818 1.743649 1.839652 7 6 0 0.084241 0.794776 1.459537 8 6 0 1.112697 -1.654623 0.479686 9 6 0 0.073066 -1.641773 1.336263 10 6 0 -0.452095 -0.380567 1.844335 11 1 0 1.507918 -2.589003 0.078395 12 1 0 -0.410108 -2.557856 1.672070 13 1 0 -1.291400 -0.430622 2.538925 14 6 0 2.808322 -0.481196 -0.828206 15 1 0 3.203242 -1.410788 -1.212103 16 1 0 3.331976 0.385931 -1.203225 17 6 0 1.732402 2.064937 0.180841 18 1 0 1.348749 3.004696 0.548349 19 1 0 2.569028 2.186573 -0.491440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410291 0.000000 3 O 1.409364 2.616682 0.000000 4 C 3.232023 4.119585 3.488242 0.000000 5 C 3.580703 4.687495 3.225820 1.487666 0.000000 6 H 3.407772 3.501176 4.335085 2.189493 3.499247 7 C 2.999420 3.396528 3.625672 1.473695 2.525331 8 C 3.672463 4.585296 3.123994 2.528366 1.474290 9 C 3.494921 4.008795 3.300096 2.879290 2.471368 10 C 3.150804 3.349032 3.557915 2.471183 2.874164 11 H 4.402561 5.373152 3.551155 3.500533 2.188516 12 H 4.130707 4.442594 3.841803 3.966616 3.472722 13 H 3.643183 3.407917 4.220965 3.473163 3.963396 14 C 4.463510 5.724457 3.873198 2.485641 1.343385 15 H 5.097862 6.384259 4.249273 3.486057 2.136416 16 H 4.906495 6.186829 4.463711 2.770778 2.141263 17 C 3.898968 4.780054 4.297003 1.343590 2.487277 18 H 4.230595 4.864687 4.915079 2.137616 3.487478 19 H 4.551252 5.589037 4.727840 2.140195 2.771321 6 7 8 9 10 6 H 0.000000 7 C 1.090895 0.000000 8 C 3.922307 2.831499 0.000000 9 C 3.442571 2.439691 1.347117 0.000000 10 C 2.129888 1.348019 2.435993 1.457591 0.000000 11 H 5.013080 3.922292 1.091009 2.130324 3.440550 12 H 4.306259 3.395540 2.134607 1.088775 2.184497 13 H 2.491110 2.135197 3.393867 2.185189 1.090594 14 C 4.659323 3.779219 2.441855 3.676070 4.216980 15 H 5.613742 4.661582 2.700367 4.042960 4.874900 16 H 4.926524 4.219625 3.452716 4.602291 4.918773 17 C 2.640570 2.442296 3.782654 4.222333 3.676918 18 H 2.442457 2.704255 4.665800 4.882402 4.047545 19 H 3.720650 3.452184 4.221228 4.922048 4.601437 11 12 13 14 15 11 H 0.000000 12 H 2.493912 0.000000 13 H 4.306855 2.460333 0.000000 14 C 2.637390 4.574078 5.305455 0.000000 15 H 2.434687 4.763457 5.935718 1.080500 0.000000 16 H 3.717522 5.562050 6.003837 1.080168 1.801347 17 C 4.660478 5.308892 4.575123 2.942546 4.022976 18 H 5.615663 5.941239 4.768039 4.022027 5.102435 19 H 4.925118 6.005467 5.561989 2.699568 3.723250 16 17 18 19 16 H 0.000000 17 C 2.700618 0.000000 18 H 3.722785 1.079536 0.000000 19 H 2.081115 1.080139 1.799880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576717 0.7769618 0.7589331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0511970052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000474 -0.000093 0.000462 Rot= 1.000000 0.000034 -0.000011 -0.000034 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115050848757E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.57D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.04D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=9.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 16 -0.001299040 0.000118084 -0.001354033 2 8 -0.000121859 0.000193130 0.000021384 3 8 -0.000985722 0.000104242 -0.001021161 4 6 0.000221745 -0.000044567 0.000227984 5 6 0.000271306 -0.000037511 0.000246501 6 1 0.000015336 -0.000006303 0.000016617 7 6 0.000249529 -0.000062867 0.000260300 8 6 0.000433036 -0.000053983 0.000410191 9 6 0.000429021 -0.000069921 0.000422140 10 6 0.000320878 -0.000082942 0.000317434 11 1 0.000044982 -0.000000586 0.000046089 12 1 0.000045625 -0.000004566 0.000043213 13 1 0.000025957 -0.000008063 0.000025466 14 6 0.000158573 -0.000001629 0.000124148 15 1 0.000016916 0.000001057 0.000012152 16 1 -0.000000135 -0.000002276 0.000000847 17 6 0.000153063 -0.000036033 0.000175103 18 1 0.000009932 -0.000003732 0.000012933 19 1 0.000010856 -0.000001534 0.000012690 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354033 RMS 0.000351166 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 = 0.000000034 at pt 41 Maximum DWI gradient std dev = 0.005474090 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.49000 # 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 16 0 -1.580957 0.366948 -1.016697 2 8 0 -2.793172 0.611368 -0.339176 3 8 0 -0.982851 -0.725396 -1.675875 4 6 0 1.232131 0.869610 0.537513 5 6 0 1.775294 -0.417634 0.026573 6 1 0 -0.292668 1.742146 1.844156 7 6 0 0.089869 0.793341 1.465452 8 6 0 1.121957 -1.655778 0.488598 9 6 0 0.082556 -1.643302 1.345384 10 6 0 -0.444898 -0.382193 1.851471 11 1 0 1.519586 -2.590182 0.089797 12 1 0 -0.398443 -2.559716 1.683445 13 1 0 -1.284328 -0.432663 2.545810 14 6 0 2.811963 -0.481252 -0.825473 15 1 0 3.207697 -1.410664 -1.208940 16 1 0 3.332898 0.386294 -1.203291 17 6 0 1.735884 2.064205 0.184796 18 1 0 1.351516 3.003810 0.551952 19 1 0 2.571980 2.186240 -0.488060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410049 0.000000 3 O 1.409064 2.617434 0.000000 4 C 3.252953 4.127751 3.514153 0.000000 5 C 3.601167 4.697180 3.255827 1.487644 0.000000 6 H 3.425688 3.506867 4.353818 2.189440 3.499247 7 C 3.022340 3.406130 3.650373 1.473651 2.525370 8 C 3.696361 4.599282 3.159236 2.528263 1.474217 9 C 3.519632 4.023815 3.332514 2.879045 2.471211 10 C 3.174623 3.361619 3.584599 2.471016 2.874154 11 H 4.425191 5.388304 3.585696 3.500463 2.188458 12 H 4.153850 4.458867 3.871859 3.966384 3.472588 13 H 3.663171 3.419028 4.242547 3.473001 3.963341 14 C 4.478142 5.731303 3.896588 2.485644 1.343395 15 H 5.111563 6.391833 4.271804 3.486059 2.136441 16 H 4.917434 6.190806 4.481615 2.770779 2.141260 17 C 3.914806 4.785147 4.316884 1.343591 2.487190 18 H 4.244184 4.867887 4.931476 2.137585 3.487390 19 H 4.564665 5.593499 4.746087 2.140213 2.771230 6 7 8 9 10 6 H 0.000000 7 C 1.090863 0.000000 8 C 3.922320 2.831543 0.000000 9 C 3.442503 2.439610 1.347068 0.000000 10 C 2.129799 1.347912 2.436078 1.457644 0.000000 11 H 5.013094 3.922340 1.090991 2.130290 3.440626 12 H 4.306162 3.395432 2.134567 1.088788 2.184490 13 H 2.491085 2.135106 3.393868 2.185187 1.090549 14 C 4.659308 3.779248 2.441805 3.675953 4.216987 15 H 5.613748 4.661637 2.700376 4.042919 4.874969 16 H 4.926459 4.219610 3.452652 4.602143 4.918728 17 C 2.640497 2.442241 3.782523 4.222092 3.676749 18 H 2.442320 2.704146 4.665669 4.882155 4.047328 19 H 3.720572 3.452137 4.221082 4.921802 4.601283 11 12 13 14 15 11 H 0.000000 12 H 2.493888 0.000000 13 H 4.306835 2.460248 0.000000 14 C 2.637336 4.573989 5.305422 0.000000 15 H 2.434687 4.763450 5.935733 1.080490 0.000000 16 H 3.717470 5.561935 6.003768 1.080165 1.801323 17 C 4.660379 5.308667 4.574978 2.942438 4.022866 18 H 5.615566 5.940997 4.767860 4.021922 5.102325 19 H 4.925004 6.005243 5.561846 2.699436 3.723106 16 17 18 19 16 H 0.000000 17 C 2.700485 0.000000 18 H 3.722652 1.079536 0.000000 19 H 2.080951 1.080131 1.799882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3519546 0.7709893 0.7536577 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6005239210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000482 -0.000086 0.000470 Rot= 1.000000 0.000029 -0.000011 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116816708235E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.73D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.17D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.45D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.00D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-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 16 -0.001226657 0.000114197 -0.001281364 2 8 -0.000097284 0.000167371 0.000013746 3 8 -0.000906320 0.000073878 -0.000913359 4 6 0.000208351 -0.000037913 0.000214445 5 6 0.000246175 -0.000030797 0.000222850 6 1 0.000015488 -0.000005533 0.000017085 7 6 0.000239993 -0.000055473 0.000251547 8 6 0.000382581 -0.000044829 0.000358554 9 6 0.000390354 -0.000060875 0.000382066 10 6 0.000305118 -0.000073450 0.000303742 11 1 0.000038925 -0.000000733 0.000038767 12 1 0.000041224 -0.000003941 0.000038662 13 1 0.000025283 -0.000007199 0.000025297 14 6 0.000150518 0.000000441 0.000119596 15 1 0.000015542 0.000001088 0.000011200 16 1 0.000001552 -0.000001622 0.000002273 17 6 0.000148546 -0.000030287 0.000169576 18 1 0.000010316 -0.000003133 0.000013290 19 1 0.000010295 -0.000001189 0.000012025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281364 RMS 0.000325842 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 = 0.000000032 at pt 43 Maximum DWI gradient std dev = 0.006069354 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 8.79323 # 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 16 0 -1.591625 0.367904 -1.028629 2 8 0 -2.795886 0.614574 -0.338339 3 8 0 -0.998949 -0.724409 -1.692148 4 6 0 1.237116 0.868705 0.542734 5 6 0 1.781029 -0.418253 0.031926 6 1 0 -0.288050 1.740690 1.849227 7 6 0 0.095773 0.791974 1.471698 8 6 0 1.130820 -1.656813 0.497027 9 6 0 0.091893 -1.644731 1.354324 10 6 0 -0.437471 -0.383754 1.858885 11 1 0 1.530453 -2.591192 0.100223 12 1 0 -0.387074 -2.561456 1.694456 13 1 0 -1.276843 -0.434648 2.553194 14 6 0 2.815688 -0.481250 -0.822620 15 1 0 3.212114 -1.410474 -1.205800 16 1 0 3.334192 0.386681 -1.202881 17 6 0 1.739532 2.063546 0.188938 18 1 0 1.354610 3.002986 0.555934 19 1 0 2.574984 2.185980 -0.484631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409819 0.000000 3 O 1.408783 2.618139 0.000000 4 C 3.274409 4.135937 3.540154 0.000000 5 C 3.621824 4.706588 3.285489 1.487624 0.000000 6 H 3.444692 3.513236 4.373034 2.189386 3.499244 7 C 3.046110 3.416050 3.675290 1.473610 2.525407 8 C 3.720056 4.612598 3.193397 2.528167 1.474151 9 C 3.544488 4.038419 3.364211 2.878814 2.471066 10 C 3.199187 3.374400 3.611251 2.470860 2.874145 11 H 4.447238 5.402451 3.618750 3.500392 2.188405 12 H 4.176995 4.474573 3.901054 3.966165 3.472463 13 H 3.684105 3.430644 4.264283 3.472847 3.963286 14 C 4.493096 5.738042 3.920034 2.485651 1.343405 15 H 5.125420 6.399170 4.294214 3.486064 2.136463 16 H 4.928935 6.194936 4.500002 2.770785 2.141257 17 C 3.931193 4.790361 4.337102 1.343592 2.487107 18 H 4.258497 4.871433 4.948392 2.137554 3.487305 19 H 4.578424 5.597943 4.764605 2.140230 2.771141 6 7 8 9 10 6 H 0.000000 7 C 1.090830 0.000000 8 C 3.922329 2.831583 0.000000 9 C 3.442435 2.439533 1.347024 0.000000 10 C 2.129715 1.347813 2.436159 1.457693 0.000000 11 H 5.013100 3.922380 1.090974 2.130261 3.440697 12 H 4.306068 3.395329 2.134530 1.088800 2.184482 13 H 2.491059 2.135020 3.393869 2.185183 1.090505 14 C 4.659289 3.779277 2.441761 3.675845 4.216991 15 H 5.613748 4.661690 2.700386 4.042881 4.875029 16 H 4.926393 4.219597 3.452594 4.602004 4.918681 17 C 2.640433 2.442194 3.782396 4.221866 3.676594 18 H 2.442198 2.704047 4.665542 4.881921 4.047128 19 H 3.720503 3.452096 4.220938 4.921569 4.601140 11 12 13 14 15 11 H 0.000000 12 H 2.493867 0.000000 13 H 4.306815 2.460169 0.000000 14 C 2.637295 4.573906 5.305384 0.000000 15 H 2.434702 4.763444 5.935739 1.080480 0.000000 16 H 3.717429 5.561825 6.003693 1.080162 1.801299 17 C 4.660275 5.308454 4.574844 2.942337 4.022761 18 H 5.615463 5.940767 4.767696 4.021823 5.102221 19 H 4.924883 6.005028 5.561712 2.699313 3.722969 16 17 18 19 16 H 0.000000 17 C 2.700366 0.000000 18 H 3.722530 1.079536 0.000000 19 H 2.080807 1.080123 1.799885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3463275 0.7650776 0.7483189 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1533422197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000487 -0.000079 0.000476 Rot= 1.000000 0.000023 -0.000011 -0.000029 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118445131819E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.70D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.15D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.33D-07 Max=9.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=4.96D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.93D-09 Max=9.53D-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 16 -0.001160025 0.000108201 -0.001213773 2 8 -0.000073859 0.000144603 0.000006010 3 8 -0.000834068 0.000046470 -0.000818980 4 6 0.000196861 -0.000031686 0.000203475 5 6 0.000223641 -0.000024588 0.000202196 6 1 0.000015981 -0.000004706 0.000018008 7 6 0.000233492 -0.000048382 0.000246453 8 6 0.000336771 -0.000036689 0.000312671 9 6 0.000353791 -0.000052396 0.000344460 10 6 0.000290369 -0.000064516 0.000291564 11 1 0.000033453 -0.000000861 0.000032342 12 1 0.000036936 -0.000003454 0.000034341 13 1 0.000024640 -0.000006370 0.000025123 14 6 0.000141882 0.000002641 0.000114516 15 1 0.000014121 0.000001132 0.000010178 16 1 0.000002920 -0.000000980 0.000003412 17 6 0.000143057 -0.000024963 0.000163347 18 1 0.000010552 -0.000002586 0.000013488 19 1 0.000009485 -0.000000870 0.000011170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001213773 RMS 0.000303109 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.006817016 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 9.09646 # 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 16 0 -1.602464 0.368834 -1.040912 2 8 0 -2.798428 0.617626 -0.337532 3 8 0 -1.014994 -0.723818 -1.707935 4 6 0 1.242222 0.867889 0.548108 5 6 0 1.786667 -0.418777 0.037179 6 1 0 -0.282841 1.739293 1.855019 7 6 0 0.102009 0.790687 1.478357 8 6 0 1.139248 -1.657720 0.504951 9 6 0 0.101015 -1.646045 1.363034 10 6 0 -0.429817 -0.385233 1.866590 11 1 0 1.540465 -2.592032 0.109639 12 1 0 -0.376103 -2.563061 1.705007 13 1 0 -1.268939 -0.436556 2.561100 14 6 0 2.819471 -0.481180 -0.819667 15 1 0 3.216437 -1.410209 -1.202729 16 1 0 3.335843 0.387103 -1.202007 17 6 0 1.743318 2.062969 0.193243 18 1 0 1.358015 3.002238 0.560279 19 1 0 2.577968 2.185803 -0.481233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409599 0.000000 3 O 1.408521 2.618800 0.000000 4 C 3.296404 4.144134 3.566271 0.000000 5 C 3.642639 4.715680 3.314782 1.487608 0.000000 6 H 3.464964 3.520454 4.392904 2.189333 3.499238 7 C 3.070814 3.426359 3.700524 1.473570 2.525444 8 C 3.743474 4.625178 3.226422 2.528076 1.474091 9 C 3.569388 4.052518 3.395119 2.878597 2.470931 10 C 3.224482 3.387359 3.637898 2.470713 2.874138 11 H 4.468613 5.415521 3.650229 3.500323 2.188356 12 H 4.200005 4.489588 3.929272 3.965957 3.472345 13 H 3.705993 3.442776 4.286219 3.472700 3.963233 14 C 4.508323 5.744616 3.943477 2.485660 1.343414 15 H 5.139357 6.406191 4.316408 3.486070 2.136482 16 H 4.940967 6.199172 4.518837 2.770795 2.141254 17 C 3.948099 4.795644 4.357631 1.343593 2.487026 18 H 4.273531 4.875291 4.965830 2.137522 3.487222 19 H 4.592453 5.602273 4.783312 2.140247 2.771054 6 7 8 9 10 6 H 0.000000 7 C 1.090796 0.000000 8 C 3.922336 2.831622 0.000000 9 C 3.442369 2.439460 1.346986 0.000000 10 C 2.129635 1.347721 2.436236 1.457737 0.000000 11 H 5.013100 3.922414 1.090956 2.130237 3.440763 12 H 4.305979 3.395231 2.134494 1.088810 2.184475 13 H 2.491035 2.134937 3.393870 2.185177 1.090460 14 C 4.659268 3.779306 2.441722 3.675744 4.216995 15 H 5.613745 4.661741 2.700398 4.042847 4.875086 16 H 4.926326 4.219586 3.452541 4.601873 4.918636 17 C 2.640376 2.442153 3.782273 4.221653 3.676452 18 H 2.442087 2.703955 4.665418 4.881700 4.046943 19 H 3.720440 3.452059 4.220799 4.921349 4.601007 11 12 13 14 15 11 H 0.000000 12 H 2.493847 0.000000 13 H 4.306796 2.460097 0.000000 14 C 2.637264 4.573828 5.305343 0.000000 15 H 2.434727 4.763438 5.935740 1.080470 0.000000 16 H 3.717397 5.561721 6.003615 1.080157 1.801275 17 C 4.660169 5.308252 4.574720 2.942241 4.022659 18 H 5.615355 5.940549 4.767544 4.021728 5.102119 19 H 4.924758 6.004823 5.561587 2.699196 3.722835 16 17 18 19 16 H 0.000000 17 C 2.700256 0.000000 18 H 3.722416 1.079536 0.000000 19 H 2.080675 1.080114 1.799888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3407770 0.7592315 0.7429364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7099482042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000490 -0.000070 0.000481 Rot= 1.000000 0.000016 -0.000012 -0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119951195609E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-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=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.21D-07 Max=8.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.48D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.92D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.66D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001098402 0.000100276 -0.001150647 2 8 -0.000051578 0.000124560 -0.000001675 3 8 -0.000768917 0.000022079 -0.000736942 4 6 0.000186808 -0.000025866 0.000194451 5 6 0.000203268 -0.000018843 0.000184041 6 1 0.000016697 -0.000003878 0.000019186 7 6 0.000229131 -0.000041620 0.000243833 8 6 0.000295061 -0.000029414 0.000271749 9 6 0.000319622 -0.000044468 0.000309682 10 6 0.000276814 -0.000056210 0.000280896 11 1 0.000028475 -0.000000942 0.000026684 12 1 0.000032844 -0.000003068 0.000030315 13 1 0.000024071 -0.000005593 0.000024968 14 6 0.000133107 0.000004870 0.000109311 15 1 0.000012706 0.000001192 0.000009154 16 1 0.000004050 -0.000000367 0.000004348 17 6 0.000137047 -0.000020034 0.000156837 18 1 0.000010693 -0.000002094 0.000013573 19 1 0.000008504 -0.000000579 0.000010236 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150647 RMS 0.000282727 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 = 0.000000026 at pt 53 Maximum DWI gradient std dev = 0.007703296 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 9.39968 # 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 16 0 -1.613450 0.369710 -1.053526 2 8 0 -2.800767 0.620527 -0.336765 3 8 0 -1.030965 -0.723637 -1.723263 4 6 0 1.247456 0.867172 0.553657 5 6 0 1.792192 -0.419198 0.042334 6 1 0 -0.276947 1.737967 1.861653 7 6 0 0.108616 0.789494 1.485490 8 6 0 1.147197 -1.658493 0.512345 9 6 0 0.109870 -1.647230 1.371475 10 6 0 -0.421940 -0.386612 1.874601 11 1 0 1.549563 -2.592701 0.118004 12 1 0 -0.365619 -2.564516 1.715021 13 1 0 -1.260608 -0.438366 2.569557 14 6 0 2.823284 -0.481032 -0.816626 15 1 0 3.220619 -1.409860 -1.199765 16 1 0 3.337836 0.387573 -1.200670 17 6 0 1.747218 2.062485 0.197693 18 1 0 1.361717 3.001576 0.564977 19 1 0 2.580870 2.185718 -0.477929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409390 0.000000 3 O 1.408277 2.619418 0.000000 4 C 3.318928 4.152324 3.592525 0.000000 5 C 3.663562 4.724407 3.343686 1.487594 0.000000 6 H 3.486637 3.528652 4.413577 2.189279 3.499231 7 C 3.096503 3.437103 3.726165 1.473534 2.525482 8 C 3.766527 4.636953 3.258264 2.527992 1.474036 9 C 3.594233 4.066031 3.425190 2.878393 2.470807 10 C 3.250484 3.400483 3.664576 2.470577 2.874133 11 H 4.489210 5.427432 3.680053 3.500255 2.188312 12 H 4.222750 4.503806 3.956427 3.965761 3.472236 13 H 3.728836 3.455438 4.308413 3.472560 3.963182 14 C 4.523769 5.750969 3.966874 2.485671 1.343423 15 H 5.153297 6.412825 4.338308 3.486077 2.136498 16 H 4.953504 6.203471 4.538096 2.770807 2.141251 17 C 3.965492 4.800944 4.378453 1.343594 2.486948 18 H 4.289276 4.879427 4.983792 2.137489 3.487141 19 H 4.606682 5.606405 4.802141 2.140263 2.770970 6 7 8 9 10 6 H 0.000000 7 C 1.090761 0.000000 8 C 3.922341 2.831660 0.000000 9 C 3.442305 2.439390 1.346951 0.000000 10 C 2.129560 1.347635 2.436311 1.457777 0.000000 11 H 5.013096 3.922446 1.090939 2.130216 3.440826 12 H 4.305894 3.395138 2.134460 1.088819 2.184469 13 H 2.491013 2.134858 3.393870 2.185169 1.090416 14 C 4.659245 3.779337 2.441689 3.675652 4.217000 15 H 5.613739 4.661792 2.700411 4.042818 4.875140 16 H 4.926261 4.219580 3.452493 4.601752 4.918594 17 C 2.640325 2.442118 3.782156 4.221452 3.676322 18 H 2.441986 2.703870 4.665300 4.881491 4.046772 19 H 3.720382 3.452028 4.220665 4.921141 4.600885 11 12 13 14 15 11 H 0.000000 12 H 2.493828 0.000000 13 H 4.306777 2.460030 0.000000 14 C 2.637242 4.573756 5.305302 0.000000 15 H 2.434760 4.763435 5.935738 1.080459 0.000000 16 H 3.717372 5.561625 6.003539 1.080152 1.801251 17 C 4.660062 5.308060 4.574605 2.942149 4.022559 18 H 5.615247 5.940342 4.767403 4.021636 5.102018 19 H 4.924633 6.004627 5.561470 2.699080 3.722701 16 17 18 19 16 H 0.000000 17 C 2.700152 0.000000 18 H 3.722307 1.079536 0.000000 19 H 2.080547 1.080105 1.799892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3352923 0.7534568 0.7375306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2707186955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000491 -0.000061 0.000486 Rot= 1.000000 0.000010 -0.000014 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121348671931E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=1.00D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.10D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.09D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.44D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.88D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.41D-09 Max=9.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001041091 0.000090660 -0.001091232 2 8 -0.000030412 0.000106985 -0.000009227 3 8 -0.000710614 0.000000688 -0.000666031 4 6 0.000177819 -0.000020451 0.000186863 5 6 0.000184729 -0.000013542 0.000167990 6 1 0.000017548 -0.000003111 0.000020452 7 6 0.000226161 -0.000035234 0.000242703 8 6 0.000257034 -0.000022883 0.000235188 9 6 0.000287975 -0.000037054 0.000277837 10 6 0.000264477 -0.000048564 0.000271553 11 1 0.000023920 -0.000000942 0.000021697 12 1 0.000029000 -0.000002737 0.000026618 13 1 0.000023601 -0.000004882 0.000024827 14 6 0.000124510 0.000007060 0.000104241 15 1 0.000011337 0.000001276 0.000008177 16 1 0.000004992 0.000000197 0.000005132 17 6 0.000130828 -0.000015486 0.000150326 18 1 0.000010775 -0.000001660 0.000013574 19 1 0.000007409 -0.000000319 0.000009311 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091232 RMS 0.000264434 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 = 0.000000023 at pt 59 Maximum DWI gradient std dev = 0.008712671 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 9.70291 # 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 16 0 -1.624552 0.370501 -1.066442 2 8 0 -2.802872 0.623278 -0.336045 3 8 0 -1.046850 -0.723873 -1.738164 4 6 0 1.252815 0.866563 0.559391 5 6 0 1.797587 -0.419509 0.047388 6 1 0 -0.270296 1.736726 1.869220 7 6 0 0.115625 0.788404 1.493141 8 6 0 1.154627 -1.659123 0.519184 9 6 0 0.118412 -1.648275 1.379612 10 6 0 -0.413843 -0.387877 1.882927 11 1 0 1.557690 -2.593196 0.125280 12 1 0 -0.355694 -2.565806 1.724438 13 1 0 -1.251844 -0.440062 2.578588 14 6 0 2.827108 -0.480799 -0.813506 15 1 0 3.224622 -1.409419 -1.196933 16 1 0 3.340167 0.388098 -1.198870 17 6 0 1.751211 2.062103 0.202272 18 1 0 1.365703 3.001010 0.570017 19 1 0 2.583641 2.185733 -0.474769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409190 0.000000 3 O 1.408050 2.619994 0.000000 4 C 3.341953 4.160480 3.618937 0.000000 5 C 3.684530 4.732721 3.372188 1.487583 0.000000 6 H 3.509799 3.537923 4.435178 2.189225 3.499223 7 C 3.123191 3.448306 3.752288 1.473500 2.525520 8 C 3.789118 4.647857 3.288892 2.527914 1.473985 9 C 3.618917 4.078889 3.454401 2.878201 2.470691 10 C 3.277153 3.413756 3.691327 2.470449 2.874131 11 H 4.508920 5.438109 3.708156 3.500190 2.188271 12 H 4.245105 4.517138 3.982466 3.965576 3.472133 13 H 3.752621 3.468640 4.330926 3.472426 3.963133 14 C 4.539378 5.757050 3.990191 2.485684 1.343431 15 H 5.167168 6.419008 4.359859 3.486085 2.136512 16 H 4.966515 6.207794 4.557766 2.770820 2.141247 17 C 3.983331 4.806212 4.399556 1.343596 2.486873 18 H 4.305717 4.883807 5.002285 2.137457 3.487064 19 H 4.621042 5.610262 4.821041 2.140279 2.770887 6 7 8 9 10 6 H 0.000000 7 C 1.090726 0.000000 8 C 3.922346 2.831697 0.000000 9 C 3.442243 2.439324 1.346921 0.000000 10 C 2.129491 1.347556 2.436383 1.457815 0.000000 11 H 5.013091 3.922475 1.090922 2.130198 3.440886 12 H 4.305815 3.395050 2.134428 1.088828 2.184463 13 H 2.490993 2.134782 3.393871 2.185160 1.090373 14 C 4.659222 3.779370 2.441660 3.675568 4.217007 15 H 5.613731 4.661844 2.700423 4.042793 4.875194 16 H 4.926197 4.219578 3.452450 4.601639 4.918557 17 C 2.640280 2.442088 3.782046 4.221264 3.676202 18 H 2.441892 2.703790 4.665188 4.881293 4.046612 19 H 3.720329 3.452000 4.220539 4.920945 4.600773 11 12 13 14 15 11 H 0.000000 12 H 2.493811 0.000000 13 H 4.306760 2.459969 0.000000 14 C 2.637226 4.573690 5.305262 0.000000 15 H 2.434797 4.763433 5.935736 1.080449 0.000000 16 H 3.717353 5.561535 6.003466 1.080147 1.801228 17 C 4.659955 5.307879 4.574500 2.942058 4.022459 18 H 5.615139 5.940146 4.767273 4.021546 5.101918 19 H 4.924510 6.004443 5.561361 2.698965 3.722566 16 17 18 19 16 H 0.000000 17 C 2.700050 0.000000 18 H 3.722200 1.079536 0.000000 19 H 2.080420 1.080096 1.799896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3298660 0.7477605 0.7321212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8360920745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000491 -0.000050 0.000490 Rot= 1.000000 0.000003 -0.000015 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122649850927E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.62D-03 Max=9.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.08D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.96D-07 Max=8.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.84D-08 Max=4.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.17D-09 Max=9.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000987276 0.000079618 -0.001034724 2 8 -0.000010453 0.000091661 -0.000016549 3 8 -0.000658747 -0.000017789 -0.000604971 4 6 0.000169601 -0.000015437 0.000180285 5 6 0.000167782 -0.000008683 0.000153720 6 1 0.000018468 -0.000002467 0.000021669 7 6 0.000223950 -0.000029277 0.000242242 8 6 0.000222368 -0.000017001 0.000202492 9 6 0.000258853 -0.000030094 0.000248897 10 6 0.000253252 -0.000041610 0.000263211 11 1 0.000019734 -0.000000816 0.000017319 12 1 0.000025435 -0.000002418 0.000023258 13 1 0.000023232 -0.000004249 0.000024667 14 6 0.000116300 0.000009165 0.000099446 15 1 0.000010038 0.000001391 0.000007274 16 1 0.000005783 0.000000691 0.000005813 17 6 0.000124617 -0.000011307 0.000143983 18 1 0.000010822 -0.000001288 0.000013507 19 1 0.000006241 -0.000000090 0.000008461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034724 RMS 0.000247937 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 = 0.000000019 at pt 63 Maximum DWI gradient std dev = 0.009812588 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 10.00613 # 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 16 0 -1.635735 0.371177 -1.079618 2 8 0 -2.804715 0.625889 -0.335379 3 8 0 -1.062644 -0.724525 -1.752682 4 6 0 1.258295 0.866068 0.565315 5 6 0 1.802833 -0.419704 0.052336 6 1 0 -0.262847 1.735580 1.877772 7 6 0 0.123046 0.787429 1.501335 8 6 0 1.161504 -1.659606 0.525449 9 6 0 0.126605 -1.649169 1.387423 10 6 0 -0.405536 -0.389015 1.891572 11 1 0 1.564798 -2.593514 0.131440 12 1 0 -0.346382 -2.566923 1.733217 13 1 0 -1.242645 -0.441630 2.588206 14 6 0 2.830925 -0.480475 -0.810313 15 1 0 3.228419 -1.408882 -1.194248 16 1 0 3.342828 0.388686 -1.196602 17 6 0 1.755278 2.061830 0.206965 18 1 0 1.369960 3.000549 0.575388 19 1 0 2.586243 2.185856 -0.471786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409001 0.000000 3 O 1.407840 2.620530 0.000000 4 C 3.365432 4.168571 3.645525 0.000000 5 C 3.705478 4.740579 3.400289 1.487575 0.000000 6 H 3.534484 3.548316 4.457801 2.189171 3.499214 7 C 3.150856 3.459971 3.778954 1.473468 2.525560 8 C 3.811150 4.657832 3.318296 2.527842 1.473939 9 C 3.643341 4.091035 3.482749 2.878020 2.470584 10 C 3.304430 3.427157 3.718192 2.470329 2.874131 11 H 4.527634 5.447488 3.734500 3.500129 2.188235 12 H 4.266956 4.529519 4.007363 3.965402 3.472037 13 H 3.777316 3.482386 4.353819 3.472300 3.963087 14 C 4.555095 5.762815 4.013415 2.485698 1.343439 15 H 5.180902 6.424690 4.381028 3.486093 2.136524 16 H 4.979969 6.212106 4.577843 2.770835 2.141244 17 C 4.001572 4.811403 4.420936 1.343597 2.486801 18 H 4.322829 4.888396 5.021320 2.137423 3.486989 19 H 4.635474 5.613780 4.839978 2.140295 2.770808 6 7 8 9 10 6 H 0.000000 7 C 1.090692 0.000000 8 C 3.922351 2.831736 0.000000 9 C 3.442185 2.439262 1.346894 0.000000 10 C 2.129426 1.347481 2.436454 1.457850 0.000000 11 H 5.013085 3.922504 1.090905 2.130183 3.440944 12 H 4.305741 3.394968 2.134396 1.088836 2.184458 13 H 2.490977 2.134711 3.393871 2.185149 1.090330 14 C 4.659198 3.779405 2.441635 3.675491 4.217017 15 H 5.613722 4.661897 2.700436 4.042772 4.875247 16 H 4.926134 4.219580 3.452410 4.601536 4.918524 17 C 2.640239 2.442063 3.781942 4.221086 3.676093 18 H 2.441804 2.703714 4.665082 4.881107 4.046464 19 H 3.720280 3.451976 4.220419 4.920761 4.600670 11 12 13 14 15 11 H 0.000000 12 H 2.493793 0.000000 13 H 4.306743 2.459911 0.000000 14 C 2.637217 4.573630 5.305225 0.000000 15 H 2.434838 4.763434 5.935734 1.080438 0.000000 16 H 3.717339 5.561451 6.003396 1.080141 1.801206 17 C 4.659852 5.307709 4.574403 2.941969 4.022360 18 H 5.615033 5.939961 4.767152 4.021456 5.101819 19 H 4.924390 6.004268 5.561261 2.698850 3.722430 16 17 18 19 16 H 0.000000 17 C 2.699950 0.000000 18 H 3.722095 1.079536 0.000000 19 H 2.080289 1.080087 1.799900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3244947 0.7421500 0.7267261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4065321299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000489 -0.000039 0.000493 Rot= 1.000000 -0.000003 -0.000017 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123865388562E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=9.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=4.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.89D-07 Max=8.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.80D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.97D-09 Max=8.91D-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 16 -0.000936128 0.000067425 -0.000980235 2 8 0.000008195 0.000078383 -0.000023582 3 8 -0.000612799 -0.000033479 -0.000552474 4 6 0.000161912 -0.000010828 0.000174374 5 6 0.000152237 -0.000004262 0.000140958 6 1 0.000019403 -0.000001993 0.000022729 7 6 0.000221969 -0.000023792 0.000241763 8 6 0.000190829 -0.000011683 0.000173283 9 6 0.000232150 -0.000023529 0.000222689 10 6 0.000242943 -0.000035367 0.000255464 11 1 0.000015879 -0.000000529 0.000013504 12 1 0.000022163 -0.000002075 0.000020223 13 1 0.000022953 -0.000003702 0.000024447 14 6 0.000108606 0.000011151 0.000094985 15 1 0.000008826 0.000001542 0.000006462 16 1 0.000006437 0.000001094 0.000006413 17 6 0.000118546 -0.000007482 0.000137887 18 1 0.000010845 -0.000000980 0.000013378 19 1 0.000005035 0.000000108 0.000007732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980235 RMS 0.000232931 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= -0.0000000015 Current lowest Hessian eigenvalue = 0.0000000282 Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 71 Maximum DWI gradient std dev = 0.010973527 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 10.30935 # 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 16 0 -1.646963 0.371710 -1.093005 2 8 0 -2.806270 0.628369 -0.334775 3 8 0 -1.078355 -0.725588 -1.766868 4 6 0 1.263887 0.865693 0.571425 5 6 0 1.807917 -0.419777 0.057173 6 1 0 -0.254581 1.734538 1.887327 7 6 0 0.130881 0.786575 1.510073 8 6 0 1.167802 -1.659935 0.531130 9 6 0 0.134420 -1.649905 1.394888 10 6 0 -0.397029 -0.390019 1.900530 11 1 0 1.570858 -2.593654 0.136472 12 1 0 -0.337722 -2.567858 1.741333 13 1 0 -1.233015 -0.443060 2.598413 14 6 0 2.834725 -0.480055 -0.807050 15 1 0 3.231993 -1.408244 -1.191714 16 1 0 3.345818 0.389340 -1.193867 17 6 0 1.759404 2.061672 0.211763 18 1 0 1.374476 3.000199 0.581081 19 1 0 2.588652 2.186092 -0.468998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408821 0.000000 3 O 1.407647 2.621026 0.000000 4 C 3.389306 4.176566 3.672314 0.000000 5 C 3.726333 4.747942 3.428004 1.487568 0.000000 6 H 3.560675 3.559841 4.481514 2.189117 3.499205 7 C 3.179443 3.472082 3.806209 1.473439 2.525600 8 C 3.832531 4.666837 3.346493 2.527777 1.473898 9 C 3.667406 4.102429 3.510255 2.877850 2.470484 10 C 3.332239 3.440661 3.745213 2.470218 2.874133 11 H 4.545258 5.455525 3.759083 3.500071 2.188201 12 H 4.288198 4.540905 4.031125 3.965238 3.471947 13 H 3.802863 3.496667 4.377147 3.472180 3.963043 14 C 4.570864 5.768229 4.036549 2.485712 1.343447 15 H 5.194439 6.429834 4.401809 3.486100 2.136534 16 H 4.993831 6.216378 4.598336 2.770849 2.141240 17 C 4.020165 4.816476 4.442597 1.343599 2.486733 18 H 4.340577 4.893159 5.040906 2.137390 3.486917 19 H 4.649925 5.616912 4.858939 2.140312 2.770732 6 7 8 9 10 6 H 0.000000 7 C 1.090658 0.000000 8 C 3.922358 2.831775 0.000000 9 C 3.442132 2.439204 1.346869 0.000000 10 C 2.129368 1.347413 2.436522 1.457884 0.000000 11 H 5.013079 3.922533 1.090889 2.130171 3.441001 12 H 4.305674 3.394892 2.134366 1.088843 2.184455 13 H 2.490965 2.134643 3.393872 2.185137 1.090287 14 C 4.659174 3.779442 2.441613 3.675422 4.217029 15 H 5.613713 4.661951 2.700449 4.042756 4.875301 16 H 4.926072 4.219586 3.452375 4.601440 4.918495 17 C 2.640202 2.442041 3.781844 4.220919 3.675993 18 H 2.441721 2.703642 4.664982 4.880931 4.046326 19 H 3.720234 3.451956 4.220307 4.920589 4.600576 11 12 13 14 15 11 H 0.000000 12 H 2.493777 0.000000 13 H 4.306728 2.459857 0.000000 14 C 2.637213 4.573576 5.305191 0.000000 15 H 2.434881 4.763438 5.935734 1.080427 0.000000 16 H 3.717329 5.561374 6.003331 1.080135 1.801185 17 C 4.659750 5.307548 4.574314 2.941882 4.022261 18 H 5.614929 5.939786 4.767040 4.021369 5.101720 19 H 4.924273 6.004104 5.561167 2.698735 3.722292 16 17 18 19 16 H 0.000000 17 C 2.699851 0.000000 18 H 3.721991 1.079537 0.000000 19 H 2.080157 1.080077 1.799905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3191793 0.7366326 0.7213606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.9824824773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000485 -0.000027 0.000496 Rot= 1.000000 -0.000010 -0.000019 -0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125004210700E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.85D-07 Max=8.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.75D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000886821 0.000054369 -0.000926866 2 8 0.000025403 0.000066964 -0.000030292 3 8 -0.000572182 -0.000046546 -0.000507288 4 6 0.000154563 -0.000006624 0.000168826 5 6 0.000137961 -0.000000288 0.000129483 6 1 0.000020302 -0.000001721 0.000023545 7 6 0.000219778 -0.000018810 0.000240710 8 6 0.000162227 -0.000006860 0.000147233 9 6 0.000207714 -0.000017314 0.000198980 10 6 0.000233286 -0.000029836 0.000247877 11 1 0.000012332 -0.000000056 0.000010223 12 1 0.000019183 -0.000001679 0.000017496 13 1 0.000022739 -0.000003247 0.000024119 14 6 0.000101480 0.000012992 0.000090852 15 1 0.000007712 0.000001730 0.000005748 16 1 0.000006962 0.000001388 0.000006952 17 6 0.000112688 -0.000004000 0.000132065 18 1 0.000010852 -0.000000738 0.000013189 19 1 0.000003822 0.000000277 0.000007147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926866 RMS 0.000219111 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 = 0.000000013 at pt 77 Maximum DWI gradient std dev = 0.012170668 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 10.61257 # 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 16 0 -1.658196 0.372073 -1.106544 2 8 0 -2.807519 0.630731 -0.334240 3 8 0 -1.094004 -0.727049 -1.780779 4 6 0 1.269580 0.865443 0.577713 5 6 0 1.812829 -0.419726 0.061896 6 1 0 -0.245504 1.733604 1.897872 7 6 0 0.139118 0.785847 1.519340 8 6 0 1.173508 -1.660106 0.536223 9 6 0 0.141840 -1.650477 1.401998 10 6 0 -0.388337 -0.390882 1.909787 11 1 0 1.575858 -2.593612 0.140383 12 1 0 -0.329737 -2.568604 1.748775 13 1 0 -1.222968 -0.444345 2.609191 14 6 0 2.838501 -0.479537 -0.803717 15 1 0 3.235341 -1.407504 -1.189331 16 1 0 3.349131 0.390063 -1.190666 17 6 0 1.763578 2.061632 0.216658 18 1 0 1.379238 2.999965 0.587084 19 1 0 2.590857 2.186444 -0.466408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408652 0.000000 3 O 1.407471 2.621483 0.000000 4 C 3.413504 4.184434 3.699330 0.000000 5 C 3.747027 4.754787 3.455369 1.487564 0.000000 6 H 3.588311 3.572474 4.506355 2.189064 3.499195 7 C 3.208865 3.484608 3.834088 1.473412 2.525640 8 C 3.853178 4.674850 3.373530 2.527717 1.473860 9 C 3.691019 4.113046 3.536961 2.877690 2.470391 10 C 3.360490 3.454242 3.772432 2.470114 2.874137 11 H 4.561711 5.462201 3.781941 3.500018 2.188172 12 H 4.308739 4.551274 4.053786 3.965083 3.471863 13 H 3.829184 3.511463 4.400953 3.472066 3.963002 14 C 4.586636 5.773270 4.059619 2.485726 1.343453 15 H 5.207729 6.434418 4.422223 3.486108 2.136542 16 H 5.008065 6.220588 4.619266 2.770863 2.141236 17 C 4.039060 4.821399 4.464557 1.343601 2.486667 18 H 4.358921 4.898065 5.061060 2.137357 3.486848 19 H 4.664350 5.619624 4.877931 2.140328 2.770660 6 7 8 9 10 6 H 0.000000 7 C 1.090625 0.000000 8 C 3.922365 2.831814 0.000000 9 C 3.442082 2.439151 1.346848 0.000000 10 C 2.129315 1.347349 2.436589 1.457915 0.000000 11 H 5.013075 3.922561 1.090874 2.130161 3.441056 12 H 4.305614 3.394821 2.134337 1.088850 2.184452 13 H 2.490958 2.134579 3.393872 2.185125 1.090245 14 C 4.659148 3.779479 2.441595 3.675359 4.217043 15 H 5.613702 4.662004 2.700463 4.042743 4.875355 16 H 4.926009 4.219592 3.452344 4.601351 4.918470 17 C 2.640169 2.442023 3.781751 4.220761 3.675901 18 H 2.441643 2.703574 4.664887 4.880763 4.046196 19 H 3.720191 3.451940 4.220201 4.920426 4.600490 11 12 13 14 15 11 H 0.000000 12 H 2.493761 0.000000 13 H 4.306714 2.459807 0.000000 14 C 2.637215 4.573527 5.305159 0.000000 15 H 2.434928 4.763444 5.935736 1.080417 0.000000 16 H 3.717325 5.561304 6.003269 1.080128 1.801166 17 C 4.659652 5.307395 4.574232 2.941797 4.022163 18 H 5.614828 5.939619 4.766934 4.021282 5.101622 19 H 4.924160 6.003948 5.561081 2.698623 3.722155 16 17 18 19 16 H 0.000000 17 C 2.699756 0.000000 18 H 3.721889 1.079537 0.000000 19 H 2.080027 1.080068 1.799911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3139248 0.7312142 0.7160371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5643220022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000481 -0.000015 0.000499 Rot= 1.000000 -0.000016 -0.000021 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126073503436E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.85D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.80D-07 Max=8.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.71D-08 Max=4.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.43D-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 16 -0.000838551 0.000040751 -0.000873780 2 8 0.000041011 0.000057216 -0.000036647 3 8 -0.000536278 -0.000057198 -0.000468254 4 6 0.000147402 -0.000002826 0.000163397 5 6 0.000124848 0.000003245 0.000119100 6 1 0.000021122 -0.000001662 0.000024063 7 6 0.000217021 -0.000014343 0.000238644 8 6 0.000136418 -0.000002476 0.000124076 9 6 0.000185354 -0.000011415 0.000177499 10 6 0.000223997 -0.000025009 0.000240046 11 1 0.000009078 0.000000611 0.000007442 12 1 0.000016483 -0.000001218 0.000015048 13 1 0.000022554 -0.000002884 0.000023639 14 6 0.000094926 0.000014671 0.000087007 15 1 0.000006704 0.000001955 0.000005135 16 1 0.000007357 0.000001565 0.000007434 17 6 0.000107080 -0.000000844 0.000126498 18 1 0.000010842 -0.000000559 0.000012938 19 1 0.000002631 0.000000422 0.000006715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873780 RMS 0.000206184 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 = 0.000000010 at pt 83 Maximum DWI gradient std dev = 0.013387877 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 10.91579 # 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 16 0 -1.669393 0.372241 -1.120174 2 8 0 -2.808449 0.632993 -0.333783 3 8 0 -1.109624 -0.728894 -1.794478 4 6 0 1.275364 0.865320 0.584167 5 6 0 1.817565 -0.419547 0.066505 6 1 0 -0.235641 1.732779 1.909366 7 6 0 0.147737 0.785247 1.529109 8 6 0 1.178620 -1.660117 0.540738 9 6 0 0.148853 -1.650882 1.408747 10 6 0 -0.379480 -0.391602 1.919316 11 1 0 1.579805 -2.593384 0.143197 12 1 0 -0.322436 -2.569158 1.755544 13 1 0 -1.212529 -0.445483 2.620509 14 6 0 2.842253 -0.478919 -0.800313 15 1 0 3.238465 -1.406659 -1.187087 16 1 0 3.352764 0.390858 -1.187003 17 6 0 1.767793 2.061715 0.221646 18 1 0 1.384234 2.999849 0.593385 19 1 0 2.592858 2.186917 -0.464004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408493 0.000000 3 O 1.407310 2.621903 0.000000 4 C 3.437950 4.192152 3.726612 0.000000 5 C 3.767493 4.761100 3.482439 1.487561 0.000000 6 H 3.617295 3.586166 4.532344 2.189012 3.499185 7 C 3.239017 3.497510 3.862616 1.473387 2.525680 8 C 3.873020 4.681865 3.399480 2.527662 1.473825 9 C 3.714093 4.122879 3.562931 2.877539 2.470303 10 C 3.389076 3.467872 3.799887 2.470017 2.874142 11 H 4.576934 5.467522 3.803148 3.499967 2.188145 12 H 4.328495 4.560627 4.075401 3.964937 3.471784 13 H 3.856178 3.526742 4.425270 3.471959 3.962963 14 C 4.602361 5.777926 4.082668 2.485740 1.343460 15 H 5.220730 6.438437 4.442315 3.486115 2.136549 16 H 5.022636 6.224721 4.640665 2.770875 2.141232 17 C 4.058207 4.826151 4.486845 1.343603 2.486605 18 H 4.377813 4.903084 5.081804 2.137324 3.486782 19 H 4.678717 5.621900 4.896987 2.140344 2.770591 6 7 8 9 10 6 H 0.000000 7 C 1.090593 0.000000 8 C 3.922374 2.831854 0.000000 9 C 3.442037 2.439101 1.346828 0.000000 10 C 2.129268 1.347291 2.436654 1.457945 0.000000 11 H 5.013072 3.922591 1.090860 2.130153 3.441111 12 H 4.305561 3.394755 2.134310 1.088858 2.184451 13 H 2.490956 2.134519 3.393873 2.185112 1.090204 14 C 4.659120 3.779515 2.441581 3.675302 4.217057 15 H 5.613689 4.662056 2.700478 4.042735 4.875409 16 H 4.925942 4.219598 3.452316 4.601268 4.918446 17 C 2.640140 2.442009 3.781663 4.220610 3.675816 18 H 2.441570 2.703510 4.664797 4.880603 4.046075 19 H 3.720152 3.451927 4.220100 4.920271 4.600410 11 12 13 14 15 11 H 0.000000 12 H 2.493746 0.000000 13 H 4.306702 2.459760 0.000000 14 C 2.637223 4.573484 5.305129 0.000000 15 H 2.434979 4.763454 5.935738 1.080407 0.000000 16 H 3.717326 5.561238 6.003208 1.080122 1.801147 17 C 4.659554 5.307248 4.574156 2.941715 4.022067 18 H 5.614728 5.939459 4.766836 4.021199 5.101526 19 H 4.924048 6.003797 5.561000 2.698516 3.722022 16 17 18 19 16 H 0.000000 17 C 2.699665 0.000000 18 H 3.721791 1.079538 0.000000 19 H 2.079907 1.080058 1.799917 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3087395 0.7258989 0.7107649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1523284293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000477 -0.000003 0.000501 Rot= 1.000000 -0.000022 -0.000022 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127078801864E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=8.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.66D-08 Max=4.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000790606 0.000026805 -0.000820313 2 8 0.000054880 0.000048964 -0.000042631 3 8 -0.000504494 -0.000065600 -0.000434279 4 6 0.000140320 0.000000563 0.000157890 5 6 0.000112802 0.000006341 0.000109633 6 1 0.000021820 -0.000001804 0.000024249 7 6 0.000213416 -0.000010387 0.000235244 8 6 0.000113263 0.000001517 0.000103559 9 6 0.000164868 -0.000005823 0.000157965 10 6 0.000214805 -0.000020855 0.000231625 11 1 0.000006116 0.000001460 0.000005131 12 1 0.000014049 -0.000000688 0.000012855 13 1 0.000022366 -0.000002606 0.000022980 14 6 0.000088929 0.000016175 0.000083399 15 1 0.000005800 0.000002210 0.000004615 16 1 0.000007625 0.000001618 0.000007865 17 6 0.000101735 0.000002003 0.000121156 18 1 0.000010809 -0.000000438 0.000012627 19 1 0.000001496 0.000000544 0.000006429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820313 RMS 0.000193892 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 = 0.000000008 at pt 89 Maximum DWI gradient std dev = 0.014622979 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.21901 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.680514 0.372191 -1.133830 2 8 0 -2.809053 0.635175 -0.333412 3 8 0 -1.125262 -0.731106 -1.808032 4 6 0 1.281229 0.865325 0.590774 5 6 0 1.822125 -0.419239 0.071001 6 1 0 -0.225030 1.732064 1.921750 7 6 0 0.156710 0.784773 1.539337 8 6 0 1.183147 -1.659962 0.544687 9 6 0 0.155457 -1.651117 1.415133 10 6 0 -0.370480 -0.392178 1.929087 11 1 0 1.582726 -2.592967 0.144957 12 1 0 -0.315816 -2.569515 1.761649 13 1 0 -1.201727 -0.446476 2.632320 14 6 0 2.845983 -0.478200 -0.796833 15 1 0 3.241378 -1.405709 -1.184969 16 1 0 3.356714 0.391723 -1.182887 17 6 0 1.772046 2.061921 0.226729 18 1 0 1.389453 2.999854 0.599973 19 1 0 2.594669 2.187514 -0.461764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408344 0.000000 3 O 1.407166 2.622285 0.000000 4 C 3.462565 4.199702 3.754205 0.000000 5 C 3.787672 4.766881 3.509290 1.487560 0.000000 6 H 3.647500 3.600847 4.559484 2.188961 3.499174 7 C 3.269776 3.510744 3.891814 1.473365 2.525719 8 C 3.891994 4.687897 3.424443 2.527611 1.473793 9 C 3.736546 4.131932 3.588239 2.877396 2.470222 10 C 3.417881 3.481523 3.827614 2.469927 2.874148 11 H 4.590882 5.471514 3.822812 3.499920 2.188122 12 H 4.347394 4.568977 4.096044 3.964798 3.471710 13 H 3.883728 3.542462 4.450123 3.471859 3.962925 14 C 4.617998 5.782197 4.105761 2.485753 1.343465 15 H 5.233408 6.441900 4.462157 3.486121 2.136554 16 H 5.037504 6.228769 4.662580 2.770886 2.141228 17 C 4.077558 4.830718 4.509506 1.343604 2.486546 18 H 4.397201 4.908194 5.103169 2.137291 3.486719 19 H 4.693001 5.623739 4.916163 2.140361 2.770527 6 7 8 9 10 6 H 0.000000 7 C 1.090562 0.000000 8 C 3.922385 2.831895 0.000000 9 C 3.441997 2.439055 1.346811 0.000000 10 C 2.129228 1.347237 2.436718 1.457973 0.000000 11 H 5.013070 3.922620 1.090847 2.130147 3.441164 12 H 4.305515 3.394695 2.134284 1.088865 2.184450 13 H 2.490960 2.134464 3.393874 2.185098 1.090163 14 C 4.659086 3.779548 2.441570 3.675249 4.217069 15 H 5.613671 4.662105 2.700494 4.042729 4.875460 16 H 4.925868 4.219599 3.452292 4.601190 4.918420 17 C 2.640117 2.441999 3.781576 4.220464 3.675737 18 H 2.441504 2.703450 4.664708 4.880447 4.045959 19 H 3.720118 3.451917 4.220001 4.920120 4.600335 11 12 13 14 15 11 H 0.000000 12 H 2.493733 0.000000 13 H 4.306690 2.459717 0.000000 14 C 2.637238 4.573445 5.305097 0.000000 15 H 2.435038 4.763468 5.935739 1.080398 0.000000 16 H 3.717335 5.561178 6.003146 1.080116 1.801130 17 C 4.659454 5.307104 4.574084 2.941638 4.021975 18 H 5.614627 5.939302 4.766742 4.021120 5.101434 19 H 4.923935 6.003650 5.560924 2.698418 3.721896 16 17 18 19 16 H 0.000000 17 C 2.699583 0.000000 18 H 3.721700 1.079540 0.000000 19 H 2.079806 1.080048 1.799924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3036346 0.7206886 0.7055505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7466638286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000472 0.000010 0.000502 Rot= 1.000000 -0.000028 -0.000023 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128024178942E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.46D-03 Max=9.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.73D-07 Max=8.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.62D-08 Max=4.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=7.91D-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 16 -0.000742403 0.000012761 -0.000766032 2 8 0.000066878 0.000042025 -0.000048222 3 8 -0.000476283 -0.000071924 -0.000404377 4 6 0.000133247 0.000003548 0.000152161 5 6 0.000101756 0.000009011 0.000100939 6 1 0.000022362 -0.000002126 0.000024096 7 6 0.000208776 -0.000006925 0.000230323 8 6 0.000092628 0.000005155 0.000085451 9 6 0.000146069 -0.000000541 0.000140120 10 6 0.000205473 -0.000017329 0.000222360 11 1 0.000003447 0.000002467 0.000003256 12 1 0.000011861 -0.000000094 0.000010892 13 1 0.000022138 -0.000002407 0.000022125 14 6 0.000083438 0.000017495 0.000079962 15 1 0.000005003 0.000002488 0.000004182 16 1 0.000007769 0.000001551 0.000008243 17 6 0.000096646 0.000004562 0.000115993 18 1 0.000010749 -0.000000368 0.000012256 19 1 0.000000446 0.000000649 0.000006274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766032 RMS 0.000182027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 95 Maximum DWI gradient std dev = 0.015881226 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 11.52223 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.691518 0.371903 -1.147445 2 8 0 -2.809333 0.637296 -0.333140 3 8 0 -1.140978 -0.733670 -1.821511 4 6 0 1.287167 0.865458 0.597518 5 6 0 1.826516 -0.418800 0.075389 6 1 0 -0.213720 1.731454 1.934950 7 6 0 0.166008 0.784424 1.549977 8 6 0 1.187104 -1.659640 0.548093 9 6 0 0.161654 -1.651180 1.421156 10 6 0 -0.361360 -0.392611 1.939061 11 1 0 1.584660 -2.592356 0.145713 12 1 0 -0.309866 -2.569674 1.767102 13 1 0 -1.190599 -0.447325 2.644568 14 6 0 2.849700 -0.477380 -0.793274 15 1 0 3.244099 -1.404653 -1.182956 16 1 0 3.360978 0.392659 -1.178326 17 6 0 1.776341 2.062252 0.231909 18 1 0 1.394888 2.999979 0.606839 19 1 0 2.596310 2.188236 -0.459656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408204 0.000000 3 O 1.407037 2.622634 0.000000 4 C 3.487271 4.207077 3.782169 0.000000 5 C 3.807505 4.772141 3.536013 1.487560 0.000000 6 H 3.678781 3.616438 4.587771 2.188912 3.499160 7 C 3.301009 3.524263 3.921703 1.473344 2.525756 8 C 3.910049 4.692974 3.448537 2.527563 1.473764 9 C 3.758300 4.140223 3.612971 2.877260 2.470144 10 C 3.446785 3.495165 3.855649 2.469842 2.874154 11 H 4.603524 5.474225 3.841066 3.499873 2.188102 12 H 4.365366 4.576354 4.115799 3.964666 3.471640 13 H 3.911703 3.558574 4.475524 3.471764 3.962888 14 C 4.633507 5.786094 4.128979 2.485764 1.343470 15 H 5.245735 6.444827 4.481838 3.486126 2.136558 16 H 5.052634 6.232731 4.685073 2.770894 2.141224 17 C 4.097065 4.835100 4.532600 1.343606 2.486490 18 H 4.417035 4.913380 5.125196 2.137258 3.486659 19 H 4.707185 5.625158 4.935535 2.140377 2.770468 6 7 8 9 10 6 H 0.000000 7 C 1.090534 0.000000 8 C 3.922397 2.831935 0.000000 9 C 3.441962 2.439012 1.346796 0.000000 10 C 2.129194 1.347188 2.436780 1.458001 0.000000 11 H 5.013071 3.922649 1.090835 2.130144 3.441217 12 H 4.305476 3.394639 2.134260 1.088872 2.184451 13 H 2.490970 2.134413 3.393875 2.185084 1.090124 14 C 4.659045 3.779574 2.441563 3.675200 4.217078 15 H 5.613646 4.662149 2.700514 4.042727 4.875506 16 H 4.925782 4.219592 3.452272 4.601115 4.918390 17 C 2.640098 2.441992 3.781488 4.220320 3.675662 18 H 2.441445 2.703394 4.664619 4.880293 4.045849 19 H 3.720088 3.451910 4.219901 4.919971 4.600264 11 12 13 14 15 11 H 0.000000 12 H 2.493721 0.000000 13 H 4.306681 2.459675 0.000000 14 C 2.637262 4.573410 5.305062 0.000000 15 H 2.435106 4.763485 5.935737 1.080388 0.000000 16 H 3.717352 5.561121 6.003079 1.080110 1.801114 17 C 4.659351 5.306960 4.574018 2.941569 4.021889 18 H 5.614523 5.939144 4.766654 4.021047 5.101346 19 H 4.923817 6.003501 5.560852 2.698336 3.721780 16 17 18 19 16 H 0.000000 17 C 2.699515 0.000000 18 H 3.721619 1.079542 0.000000 19 H 2.079736 1.080038 1.799932 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2986230 0.7155828 0.7003981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3473789013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000466 0.000022 0.000503 Rot= 1.000000 -0.000033 -0.000024 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128912513664E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.42D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=8.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=4.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.69D-07 Max=8.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.16D-07 Max=2.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.57D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.96D-09 Max=8.75D-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 16 -0.000693510 -0.000001148 -0.000710798 2 8 0.000076859 0.000036217 -0.000053358 3 8 -0.000451128 -0.000076364 -0.000377690 4 6 0.000126142 0.000006137 0.000146116 5 6 0.000091638 0.000011280 0.000092900 6 1 0.000022725 -0.000002598 0.000023608 7 6 0.000203008 -0.000003936 0.000223818 8 6 0.000074388 0.000008464 0.000069534 9 6 0.000128778 0.000004417 0.000123742 10 6 0.000195831 -0.000014369 0.000212101 11 1 0.000001071 0.000003596 0.000001778 12 1 0.000009903 0.000000552 0.000009128 13 1 0.000021831 -0.000002275 0.000021067 14 6 0.000078401 0.000018624 0.000076640 15 1 0.000004306 0.000002779 0.000003823 16 1 0.000007795 0.000001377 0.000008565 17 6 0.000091800 0.000006848 0.000110965 18 1 0.000010658 -0.000000343 0.000011829 19 1 -0.000000496 0.000000741 0.000006231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710798 RMS 0.000170436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 17 Maximum DWI gradient std dev = 0.017169690 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 11.82546 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.702364 0.371359 -1.160952 2 8 0 -2.809295 0.639378 -0.332979 3 8 0 -1.156841 -0.736574 -1.834983 4 6 0 1.293173 0.865722 0.604387 5 6 0 1.830747 -0.418227 0.079672 6 1 0 -0.201763 1.730945 1.948887 7 6 0 0.175597 0.784197 1.560979 8 6 0 1.190516 -1.659145 0.550978 9 6 0 0.167449 -1.651068 1.426814 10 6 0 -0.352148 -0.392903 1.949195 11 1 0 1.585656 -2.591544 0.145526 12 1 0 -0.304575 -2.569631 1.771915 13 1 0 -1.179191 -0.448037 2.657184 14 6 0 2.853415 -0.476456 -0.789629 15 1 0 3.246652 -1.403489 -1.181030 16 1 0 3.365557 0.393665 -1.173329 17 6 0 1.780684 2.062710 0.237193 18 1 0 1.400534 3.000227 0.613977 19 1 0 2.597810 2.189089 -0.457642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408073 0.000000 3 O 1.406922 2.622949 0.000000 4 C 3.511989 4.214277 3.810571 0.000000 5 C 3.826940 4.776903 3.562714 1.487561 0.000000 6 H 3.710981 3.632858 4.617196 2.188865 3.499144 7 C 3.332580 3.538027 3.952303 1.473326 2.525791 8 C 3.927137 4.697135 3.471891 2.527517 1.473737 9 C 3.779278 4.147772 3.637219 2.877129 2.470071 10 C 3.475658 3.508774 3.884024 2.469763 2.874159 11 H 4.614841 5.475711 3.858058 3.499827 2.188084 12 H 4.382345 4.582788 4.134751 3.964539 3.471574 13 H 3.939960 3.575023 4.501479 3.471674 3.962850 14 C 4.648849 5.789637 4.152419 2.485775 1.343475 15 H 5.257685 6.447247 4.501464 3.486131 2.136562 16 H 5.067985 6.236614 4.708217 2.770900 2.141220 17 C 4.116686 4.839305 4.556200 1.343607 2.486437 18 H 4.437262 4.918637 5.147937 2.137225 3.486602 19 H 4.721259 5.626182 4.955197 2.140393 2.770413 6 7 8 9 10 6 H 0.000000 7 C 1.090507 0.000000 8 C 3.922411 2.831975 0.000000 9 C 3.441932 2.438972 1.346782 0.000000 10 C 2.129166 1.347142 2.436841 1.458027 0.000000 11 H 5.013072 3.922678 1.090823 2.130142 3.441268 12 H 4.305444 3.394588 2.134238 1.088880 2.184453 13 H 2.490987 2.134366 3.393876 2.185070 1.090086 14 C 4.658992 3.779592 2.441560 3.675153 4.217081 15 H 5.613611 4.662184 2.700539 4.042727 4.875547 16 H 4.925680 4.219573 3.452255 4.601041 4.918351 17 C 2.640087 2.441989 3.781397 4.220175 3.675590 18 H 2.441396 2.703344 4.664528 4.880138 4.045742 19 H 3.720065 3.451907 4.219798 4.919821 4.600196 11 12 13 14 15 11 H 0.000000 12 H 2.493711 0.000000 13 H 4.306672 2.459637 0.000000 14 C 2.637295 4.573379 5.305020 0.000000 15 H 2.435187 4.763506 5.935728 1.080379 0.000000 16 H 3.717378 5.561066 6.003001 1.080105 1.801100 17 C 4.659241 5.306813 4.573955 2.941510 4.021810 18 H 5.614412 5.938984 4.766571 4.020982 5.101266 19 H 4.923689 6.003347 5.560783 2.698273 3.721680 16 17 18 19 16 H 0.000000 17 C 2.699464 0.000000 18 H 3.721551 1.079545 0.000000 19 H 2.079709 1.080029 1.799940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2937190 0.7105792 0.6953104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9544357368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000462 0.000034 0.000504 Rot= 1.000000 -0.000038 -0.000025 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129745807452E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.99D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=9.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.66D-07 Max=8.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.11D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=4.53D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.13D-09 Max=9.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000643728 -0.000014788 -0.000654768 2 8 0.000084770 0.000031362 -0.000057996 3 8 -0.000428602 -0.000079023 -0.000353429 4 6 0.000119002 0.000008341 0.000139723 5 6 0.000082387 0.000013165 0.000085419 6 1 0.000022893 -0.000003190 0.000022812 7 6 0.000196094 -0.000001392 0.000215773 8 6 0.000058406 0.000011469 0.000055596 9 6 0.000112843 0.000009038 0.000108645 10 6 0.000185778 -0.000011911 0.000200801 11 1 -0.000001010 0.000004808 0.000000656 12 1 0.000008156 0.000001238 0.000007546 13 1 0.000021421 -0.000002200 0.000019821 14 6 0.000073764 0.000019564 0.000073380 15 1 0.000003704 0.000003073 0.000003530 16 1 0.000007707 0.000001104 0.000008827 17 6 0.000087199 0.000008874 0.000106043 18 1 0.000010530 -0.000000355 0.000011349 19 1 -0.000001314 0.000000824 0.000006271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654768 RMS 0.000159033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 9 Maximum DWI gradient std dev = 0.018507645 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 12.12869 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.713010 0.370540 -1.174285 2 8 0 -2.808949 0.641440 -0.332944 3 8 0 -1.172931 -0.739810 -1.848512 4 6 0 1.299244 0.866115 0.611369 5 6 0 1.834831 -0.417520 0.083857 6 1 0 -0.189214 1.730532 1.963480 7 6 0 0.185447 0.784090 1.572291 8 6 0 1.193406 -1.658474 0.553366 9 6 0 0.172845 -1.650780 1.432105 10 6 0 -0.342872 -0.393057 1.959441 11 1 0 1.585766 -2.590523 0.144454 12 1 0 -0.299929 -2.569382 1.776100 13 1 0 -1.167548 -0.448617 2.670096 14 6 0 2.857141 -0.475429 -0.785892 15 1 0 3.249062 -1.402214 -1.179169 16 1 0 3.370449 0.394741 -1.167906 17 6 0 1.785086 2.063296 0.242592 18 1 0 1.406389 3.000596 0.621384 19 1 0 2.599203 2.190074 -0.455677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407950 0.000000 3 O 1.406821 2.623233 0.000000 4 C 3.536640 4.221309 3.839486 0.000000 5 C 3.845925 4.781194 3.589506 1.487562 0.000000 6 H 3.743942 3.650026 4.647749 2.188819 3.499124 7 C 3.364348 3.551995 3.983635 1.473310 2.525821 8 C 3.943213 4.700425 3.494641 2.527472 1.473713 9 C 3.799401 4.154607 3.661069 2.877003 2.470001 10 C 3.504369 3.522321 3.912767 2.469688 2.874162 11 H 4.624812 5.476040 3.873947 3.499779 2.188070 12 H 4.398262 4.588314 4.152985 3.964416 3.471512 13 H 3.968351 3.591750 4.527984 3.471590 3.962812 14 C 4.663988 5.792851 4.176186 2.485783 1.343478 15 H 5.269235 6.449195 4.521153 3.486135 2.136564 16 H 5.083521 6.240431 4.732096 2.770903 2.141215 17 C 4.136380 4.843353 4.580391 1.343608 2.486387 18 H 4.457832 4.923965 5.171451 2.137192 3.486548 19 H 4.735218 5.626850 4.975259 2.140409 2.770363 6 7 8 9 10 6 H 0.000000 7 C 1.090483 0.000000 8 C 3.922425 2.832015 0.000000 9 C 3.441906 2.438935 1.346769 0.000000 10 C 2.129145 1.347101 2.436899 1.458052 0.000000 11 H 5.013076 3.922707 1.090812 2.130143 3.441320 12 H 4.305419 3.394540 2.134217 1.088888 2.184456 13 H 2.491010 2.134323 3.393877 2.185056 1.090049 14 C 4.658925 3.779598 2.441561 3.675107 4.217075 15 H 5.613563 4.662210 2.700568 4.042729 4.875579 16 H 4.925558 4.219539 3.452243 4.600966 4.918301 17 C 2.640085 2.441989 3.781301 4.220027 3.675520 18 H 2.441359 2.703299 4.664431 4.879980 4.045639 19 H 3.720050 3.451908 4.219687 4.919665 4.600128 11 12 13 14 15 11 H 0.000000 12 H 2.493704 0.000000 13 H 4.306665 2.459601 0.000000 14 C 2.637341 4.573350 5.304968 0.000000 15 H 2.435285 4.763532 5.935708 1.080371 0.000000 16 H 3.717417 5.561013 6.002910 1.080099 1.801086 17 C 4.659120 5.306660 4.573896 2.941463 4.021740 18 H 5.614290 5.938817 4.766491 4.020927 5.101194 19 H 4.923548 6.003184 5.560716 2.698236 3.721599 16 17 18 19 16 H 0.000000 17 C 2.699437 0.000000 18 H 3.721501 1.079549 0.000000 19 H 2.079738 1.080019 1.799948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2889382 0.7056743 0.6902895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5677442853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000457 0.000047 0.000504 Rot= 1.000000 -0.000043 -0.000025 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130525512045E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.97D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.34D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.63D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.49D-08 Max=4.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.34D-09 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-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 16 -0.000593012 -0.000028086 -0.000598437 2 8 0.000090562 0.000027288 -0.000062049 3 8 -0.000408346 -0.000079960 -0.000330878 4 6 0.000111851 0.000010174 0.000132993 5 6 0.000073951 0.000014688 0.000078422 6 1 0.000022863 -0.000003872 0.000021744 7 6 0.000188096 0.000000735 0.000206327 8 6 0.000044539 0.000014184 0.000043438 9 6 0.000098136 0.000013308 0.000094689 10 6 0.000175289 -0.000009889 0.000188511 11 1 -0.000002800 0.000006065 -0.000000154 12 1 0.000006601 0.000001951 0.000006121 13 1 0.000020892 -0.000002170 0.000018409 14 6 0.000069473 0.000020316 0.000070148 15 1 0.000003188 0.000003365 0.000003290 16 1 0.000007513 0.000000745 0.000009030 17 6 0.000082827 0.000010656 0.000101200 18 1 0.000010369 -0.000000399 0.000010825 19 1 -0.000001994 0.000000900 0.000006372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598437 RMS 0.000147792 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 17 Maximum DWI gradient std dev = 0.019902215 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 12.43192 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.723410 0.369429 -1.187377 2 8 0 -2.808311 0.643499 -0.333049 3 8 0 -1.189329 -0.743371 -1.862159 4 6 0 1.305378 0.866640 0.618451 5 6 0 1.838783 -0.416675 0.087951 6 1 0 -0.176128 1.730208 1.978646 7 6 0 0.195523 0.784100 1.583859 8 6 0 1.195802 -1.657620 0.555280 9 6 0 0.177846 -1.650312 1.437022 10 6 0 -0.333562 -0.393074 1.969750 11 1 0 1.585047 -2.589285 0.142559 12 1 0 -0.295916 -2.568922 1.779660 13 1 0 -1.155723 -0.449069 2.683223 14 6 0 2.860891 -0.474295 -0.782057 15 1 0 3.251357 -1.400828 -1.177353 16 1 0 3.375659 0.395886 -1.162063 17 6 0 1.789561 2.064012 0.248117 18 1 0 1.412456 3.001089 0.629057 19 1 0 2.600530 2.191198 -0.453717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407836 0.000000 3 O 1.406733 2.623488 0.000000 4 C 3.561150 4.228188 3.868995 0.000000 5 C 3.864406 4.785048 3.616507 1.487564 0.000000 6 H 3.777500 3.667868 4.679418 2.188776 3.499100 7 C 3.396175 3.566136 4.015722 1.473297 2.525847 8 C 3.958229 4.702892 3.516918 2.527426 1.473691 9 C 3.818587 4.160752 3.684604 2.876879 2.469932 10 C 3.532781 3.535781 3.941900 2.469618 2.874162 11 H 4.633422 5.475279 3.888888 3.499729 2.188058 12 H 4.413044 4.592963 4.170572 3.964295 3.471453 13 H 3.996718 3.608690 4.555024 3.471511 3.962771 14 C 4.678886 5.795768 4.200394 2.485790 1.343480 15 H 5.280361 6.450712 4.541024 3.486138 2.136567 16 H 5.099200 6.244202 4.756801 2.770903 2.141209 17 C 4.156106 4.847271 4.605264 1.343607 2.486339 18 H 4.478696 4.929376 5.195808 2.137160 3.486497 19 H 4.749058 5.627210 4.995842 2.140424 2.770318 6 7 8 9 10 6 H 0.000000 7 C 1.090460 0.000000 8 C 3.922441 2.832053 0.000000 9 C 3.441885 2.438900 1.346758 0.000000 10 C 2.129130 1.347064 2.436956 1.458076 0.000000 11 H 5.013080 3.922734 1.090802 2.130145 3.441370 12 H 4.305400 3.394496 2.134198 1.088896 2.184460 13 H 2.491041 2.134285 3.393878 2.185042 1.090013 14 C 4.658842 3.779590 2.441567 3.675059 4.217057 15 H 5.613499 4.662222 2.700604 4.042730 4.875599 16 H 4.925410 4.219486 3.452235 4.600888 4.918234 17 C 2.640092 2.441995 3.781196 4.219873 3.675451 18 H 2.441337 2.703260 4.664327 4.879816 4.045538 19 H 3.720045 3.451912 4.219565 4.919501 4.600060 11 12 13 14 15 11 H 0.000000 12 H 2.493699 0.000000 13 H 4.306660 2.459567 0.000000 14 C 2.637399 4.573324 5.304903 0.000000 15 H 2.435403 4.763561 5.935676 1.080363 0.000000 16 H 3.717468 5.560960 6.002799 1.080095 1.801073 17 C 4.658985 5.306497 4.573840 2.941431 4.021683 18 H 5.614156 5.938640 4.766417 4.020884 5.101132 19 H 4.923389 6.003009 5.560651 2.698231 3.721541 16 17 18 19 16 H 0.000000 17 C 2.699437 0.000000 18 H 3.721473 1.079554 0.000000 19 H 2.079837 1.080009 1.799957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2842970 0.7008636 0.6853371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1872091850 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000453 0.000059 0.000504 Rot= 1.000000 -0.000047 -0.000025 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131252834248E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=9.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=8.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=8.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.03D-07 Max=2.34D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.45D-08 Max=4.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.55D-09 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=1.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000541532 -0.000041041 -0.000542529 2 8 0.000094262 0.000023840 -0.000065432 3 8 -0.000390059 -0.000079175 -0.000309406 4 6 0.000104734 0.000011644 0.000125972 5 6 0.000066279 0.000015872 0.000071862 6 1 0.000022644 -0.000004619 0.000020445 7 6 0.000179134 0.000002467 0.000195698 8 6 0.000032642 0.000016626 0.000032863 9 6 0.000084557 0.000017218 0.000081772 10 6 0.000164403 -0.000008233 0.000175357 11 1 -0.000004306 0.000007332 -0.000000695 12 1 0.000005224 0.000002682 0.000004839 13 1 0.000020238 -0.000002174 0.000016864 14 6 0.000065480 0.000020889 0.000066914 15 1 0.000002753 0.000003649 0.000003096 16 1 0.000007222 0.000000311 0.000009175 17 6 0.000078685 0.000012206 0.000096436 18 1 0.000010173 -0.000000467 0.000010263 19 1 -0.000002532 0.000000973 0.000006507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542529 RMS 0.000136741 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 21 Maximum DWI gradient std dev = 0.021367907 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30323 NET REACTION COORDINATE UP TO THIS POINT = 12.73514 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.733516 0.368011 -1.200165 2 8 0 -2.807400 0.645572 -0.333311 3 8 0 -1.206121 -0.747257 -1.875973 4 6 0 1.311575 0.867298 0.625624 5 6 0 1.842617 -0.415687 0.091959 6 1 0 -0.162557 1.729970 1.994307 7 6 0 0.205796 0.784224 1.595633 8 6 0 1.197729 -1.656576 0.556738 9 6 0 0.182454 -1.649660 1.441554 10 6 0 -0.324251 -0.392955 1.980068 11 1 0 1.583552 -2.587817 0.139894 12 1 0 -0.292531 -2.568244 1.782592 13 1 0 -1.143773 -0.449397 2.696482 14 6 0 2.864683 -0.473054 -0.778118 15 1 0 3.253563 -1.399325 -1.175563 16 1 0 3.381190 0.397100 -1.155807 17 6 0 1.794126 2.064861 0.253783 18 1 0 1.418741 3.001707 0.637001 19 1 0 2.601833 2.192463 -0.451713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407729 0.000000 3 O 1.406658 2.623714 0.000000 4 C 3.585439 4.234935 3.899176 0.000000 5 C 3.882331 4.788504 3.643830 1.487567 0.000000 6 H 3.811495 3.686314 4.712191 2.188736 3.499071 7 C 3.427922 3.580418 4.048579 1.473285 2.525867 8 C 3.972135 4.704585 3.538847 2.527379 1.473671 9 C 3.836746 4.166228 3.707891 2.876758 2.469866 10 C 3.560755 3.549125 3.971433 2.469551 2.874159 11 H 4.640649 5.473498 3.903032 3.499675 2.188050 12 H 4.426609 4.596762 4.187570 3.964175 3.471397 13 H 4.024898 3.625776 4.582571 3.471437 3.962727 14 C 4.693501 5.798422 4.225153 2.485795 1.343482 15 H 5.291034 6.451841 4.561200 3.486140 2.136568 16 H 5.114981 6.247950 4.782427 2.770900 2.141203 17 C 4.175826 4.851092 4.630913 1.343606 2.486294 18 H 4.499806 4.934890 5.221079 2.137127 3.486448 19 H 4.762779 5.627316 5.017069 2.140440 2.770277 6 7 8 9 10 6 H 0.000000 7 C 1.090440 0.000000 8 C 3.922458 2.832091 0.000000 9 C 3.441869 2.438868 1.346748 0.000000 10 C 2.129121 1.347030 2.437012 1.458100 0.000000 11 H 5.013086 3.922761 1.090793 2.130149 3.441420 12 H 4.305387 3.394455 2.134182 1.088905 2.184465 13 H 2.491079 2.134251 3.393879 2.185029 1.089978 14 C 4.658738 3.779566 2.441578 3.675010 4.217025 15 H 5.613416 4.662220 2.700648 4.042732 4.875607 16 H 4.925232 4.219409 3.452230 4.600807 4.918149 17 C 2.640111 2.442004 3.781080 4.219710 3.675383 18 H 2.441331 2.703227 4.664213 4.879643 4.045439 19 H 3.720050 3.451921 4.219429 4.919326 4.599990 11 12 13 14 15 11 H 0.000000 12 H 2.493698 0.000000 13 H 4.306656 2.459536 0.000000 14 C 2.637473 4.573298 5.304821 0.000000 15 H 2.435544 4.763595 5.935626 1.080356 0.000000 16 H 3.717536 5.560906 6.002664 1.080090 1.801061 17 C 4.658834 5.306322 4.573787 2.941416 4.021638 18 H 5.614005 5.938449 4.766346 4.020854 5.101082 19 H 4.923208 6.002816 5.560587 2.698261 3.721512 16 17 18 19 16 H 0.000000 17 C 2.699472 0.000000 18 H 3.721471 1.079559 0.000000 19 H 2.080018 1.079999 1.799967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2798129 0.6961431 0.6804552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.8127670994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000449 0.000072 0.000503 Rot= 1.000000 -0.000051 -0.000024 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131928990419E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=4.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.57D-07 Max=8.42D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.00D-07 Max=2.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.41D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.75D-09 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 16 -0.000489635 -0.000053733 -0.000487960 2 8 0.000095935 0.000020903 -0.000068040 3 8 -0.000373469 -0.000076629 -0.000288457 4 6 0.000097700 0.000012768 0.000118733 5 6 0.000059324 0.000016733 0.000065699 6 1 0.000022251 -0.000005415 0.000018964 7 6 0.000169375 0.000003828 0.000184145 8 6 0.000022572 0.000018812 0.000023687 9 6 0.000072017 0.000020766 0.000069830 10 6 0.000153221 -0.000006884 0.000161534 11 1 -0.000005543 0.000008582 -0.000001011 12 1 0.000004014 0.000003425 0.000003686 13 1 0.000019459 -0.000002206 0.000015227 14 6 0.000061748 0.000021289 0.000063671 15 1 0.000002386 0.000003921 0.000002935 16 1 0.000006840 -0.000000188 0.000009266 17 6 0.000074782 0.000013545 0.000091755 18 1 0.000009949 -0.000000560 0.000009675 19 1 -0.000002925 0.000001043 0.000006661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489635 RMS 0.000125949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.022925211 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.03837 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.743282 0.366270 -1.212584 2 8 0 -2.806237 0.647670 -0.333743 3 8 0 -1.223388 -0.751469 -1.889992 4 6 0 1.317838 0.868092 0.632878 5 6 0 1.846347 -0.414553 0.095885 6 1 0 -0.148555 1.729811 2.010386 7 6 0 0.216233 0.784462 1.607562 8 6 0 1.199210 -1.655335 0.557757 9 6 0 0.186665 -1.648817 1.445685 10 6 0 -0.314974 -0.392699 1.990339 11 1 0 1.581336 -2.586109 0.136511 12 1 0 -0.289772 -2.567341 1.784886 13 1 0 -1.131759 -0.449606 2.709784 14 6 0 2.868531 -0.471702 -0.774068 15 1 0 3.255706 -1.397702 -1.173783 16 1 0 3.387048 0.398383 -1.149144 17 6 0 1.798801 2.065846 0.259605 18 1 0 1.425253 3.002450 0.645218 19 1 0 2.603159 2.193876 -0.449615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407629 0.000000 3 O 1.406596 2.623912 0.000000 4 C 3.609434 4.241573 3.930100 0.000000 5 C 3.899643 4.791601 3.671579 1.487569 0.000000 6 H 3.845768 3.705299 4.746047 2.188698 3.499035 7 C 3.459452 3.594816 4.082215 1.473275 2.525882 8 C 3.984878 4.705551 3.560538 2.527330 1.473652 9 C 3.853785 4.171052 3.730982 2.876637 2.469800 10 C 3.588149 3.562320 4.001363 2.469488 2.874151 11 H 4.646470 5.470765 3.916516 3.499617 2.188045 12 H 4.438873 4.599727 4.204017 3.964055 3.471343 13 H 4.052726 3.642931 4.610582 3.471368 3.962678 14 C 4.707793 5.800851 4.250572 2.485798 1.343482 15 H 5.301225 6.452625 4.581796 3.486141 2.136570 16 H 5.130822 6.251704 4.809067 2.770894 2.141196 17 C 4.195504 4.854859 4.657430 1.343604 2.486251 18 H 4.521116 4.940532 5.247333 2.137095 3.486402 19 H 4.776381 5.627232 5.039068 2.140455 2.770242 6 7 8 9 10 6 H 0.000000 7 C 1.090422 0.000000 8 C 3.922475 2.832127 0.000000 9 C 3.441858 2.438837 1.346739 0.000000 10 C 2.129118 1.346999 2.437067 1.458123 0.000000 11 H 5.013093 3.922786 1.090784 2.130155 3.441471 12 H 4.305380 3.394417 2.134167 1.088914 2.184471 13 H 2.491125 2.134221 3.393880 2.185017 1.089944 14 C 4.658611 3.779524 2.441593 3.674958 4.216977 15 H 5.613312 4.662202 2.700700 4.042732 4.875598 16 H 4.925020 4.219307 3.452231 4.600719 4.918041 17 C 2.640142 2.442019 3.780951 4.219537 3.675313 18 H 2.441345 2.703203 4.664087 4.879460 4.045340 19 H 3.720067 3.451934 4.219277 4.919136 4.599918 11 12 13 14 15 11 H 0.000000 12 H 2.493700 0.000000 13 H 4.306654 2.459508 0.000000 14 C 2.637565 4.573273 5.304719 0.000000 15 H 2.435713 4.763632 5.935557 1.080349 0.000000 16 H 3.717620 5.560849 6.002502 1.080087 1.801049 17 C 4.658662 5.306132 4.573736 2.941420 4.021609 18 H 5.613835 5.938242 4.766281 4.020840 5.101046 19 H 4.923000 6.002602 5.560523 2.698332 3.721515 16 17 18 19 16 H 0.000000 17 C 2.699544 0.000000 18 H 3.721497 1.079566 0.000000 19 H 2.080293 1.079990 1.799977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755043 0.6915092 0.6756465 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4444373922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000446 0.000084 0.000502 Rot= 1.000000 -0.000055 -0.000023 0.000008 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132555392789E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.37D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.54D-07 Max=8.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.37D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.93D-09 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-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 16 -0.000437857 -0.000066269 -0.000435730 2 8 0.000095749 0.000018343 -0.000069802 3 8 -0.000358328 -0.000072231 -0.000267529 4 6 0.000090841 0.000013560 0.000111377 5 6 0.000053036 0.000017288 0.000059903 6 1 0.000021708 -0.000006237 0.000017354 7 6 0.000158990 0.000004828 0.000171965 8 6 0.000014177 0.000020754 0.000015734 9 6 0.000060466 0.000023950 0.000058840 10 6 0.000141881 -0.000005779 0.000147266 11 1 -0.000006526 0.000009792 -0.000001144 12 1 0.000002958 0.000004175 0.000002646 13 1 0.000018567 -0.000002253 0.000013541 14 6 0.000058240 0.000021531 0.000060420 15 1 0.000002075 0.000004181 0.000002797 16 1 0.000006384 -0.000000747 0.000009315 17 6 0.000071110 0.000014671 0.000087169 18 1 0.000009709 -0.000000673 0.000009077 19 1 -0.000003180 0.000001114 0.000006802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437857 RMS 0.000115520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 23 Maximum DWI gradient std dev = 0.024625279 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.34159 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.752659 0.364191 -1.224577 2 8 0 -2.804847 0.649805 -0.334360 3 8 0 -1.241202 -0.756008 -1.904237 4 6 0 1.324169 0.869024 0.640204 5 6 0 1.849990 -0.413268 0.099732 6 1 0 -0.134174 1.729726 2.026809 7 6 0 0.226802 0.784813 1.619596 8 6 0 1.200268 -1.653888 0.558347 9 6 0 0.190472 -1.647778 1.449392 10 6 0 -0.305769 -0.392306 2.000504 11 1 0 1.578447 -2.584149 0.132452 12 1 0 -0.287642 -2.566203 1.786524 13 1 0 -1.119746 -0.449696 2.723038 14 6 0 2.872452 -0.470236 -0.769905 15 1 0 3.257812 -1.395956 -1.171999 16 1 0 3.393239 0.399735 -1.142078 17 6 0 1.803610 2.066969 0.265600 18 1 0 1.432006 3.003322 0.653718 19 1 0 2.604558 2.195441 -0.447375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407537 0.000000 3 O 1.406546 2.624083 0.000000 4 C 3.633061 4.248129 3.961823 0.000000 5 C 3.916288 4.794378 3.699842 1.487571 0.000000 6 H 3.880166 3.724760 4.780953 2.188663 3.498993 7 C 3.490632 3.609303 4.116621 1.473267 2.525890 8 C 3.996402 4.705833 3.582078 2.527278 1.473636 9 C 3.869610 4.175236 3.753901 2.876516 2.469735 10 C 3.614820 3.575329 4.031665 2.469427 2.874138 11 H 4.650861 5.467142 3.929456 3.499553 2.188042 12 H 4.449743 4.601867 4.219929 3.963933 3.471292 13 H 4.080031 3.660075 4.638993 3.471303 3.962624 14 C 4.721720 5.803095 4.276742 2.485800 1.343482 15 H 5.310904 6.453108 4.602916 3.486142 2.136572 16 H 5.146682 6.255494 4.836804 2.770886 2.141188 17 C 4.215107 4.858618 4.684899 1.343601 2.486210 18 H 4.542587 4.946338 5.274632 2.137063 3.486359 19 H 4.789870 5.627026 5.061953 2.140469 2.770210 6 7 8 9 10 6 H 0.000000 7 C 1.090407 0.000000 8 C 3.922494 2.832163 0.000000 9 C 3.441851 2.438808 1.346732 0.000000 10 C 2.129121 1.346972 2.437120 1.458146 0.000000 11 H 5.013100 3.922811 1.090776 2.130164 3.441521 12 H 4.305380 3.394381 2.134155 1.088925 2.184478 13 H 2.491178 2.134195 3.393882 2.185005 1.089912 14 C 4.658458 3.779460 2.441615 3.674901 4.216909 15 H 5.613183 4.662164 2.700761 4.042731 4.875571 16 H 4.924770 4.219176 3.452235 4.600623 4.917907 17 C 2.640188 2.442038 3.780806 4.219350 3.675242 18 H 2.441381 2.703187 4.663946 4.879265 4.045242 19 H 3.720098 3.451951 4.219104 4.918929 4.599842 11 12 13 14 15 11 H 0.000000 12 H 2.493706 0.000000 13 H 4.306655 2.459483 0.000000 14 C 2.637674 4.573248 5.304594 0.000000 15 H 2.435910 4.763673 5.935464 1.080343 0.000000 16 H 3.717722 5.560790 6.002307 1.080083 1.801039 17 C 4.658468 5.305923 4.573687 2.941445 4.021597 18 H 5.613643 5.938017 4.766220 4.020844 5.101025 19 H 4.922762 6.002365 5.560460 2.698449 3.721553 16 17 18 19 16 H 0.000000 17 C 2.699657 0.000000 18 H 3.721556 1.079574 0.000000 19 H 2.080671 1.079980 1.799987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2713910 0.6869594 0.6709144 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.0823548123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000442 0.000097 0.000499 Rot= 1.000000 -0.000060 -0.000022 0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133133759453E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.38D-03 Max=8.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.77D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=8.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.94D-07 Max=2.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=4.34D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000386834 -0.000078803 -0.000386779 2 8 0.000093915 0.000016109 -0.000070679 3 8 -0.000344406 -0.000065923 -0.000246253 4 6 0.000084197 0.000014036 0.000103993 5 6 0.000047379 0.000017557 0.000054466 6 1 0.000021032 -0.000007082 0.000015657 7 6 0.000148207 0.000005474 0.000159454 8 6 0.000007306 0.000022472 0.000008849 9 6 0.000049854 0.000026774 0.000048763 10 6 0.000130547 -0.000004854 0.000132809 11 1 -0.000007274 0.000010942 -0.000001132 12 1 0.000002052 0.000004933 0.000001716 13 1 0.000017572 -0.000002310 0.000011848 14 6 0.000054932 0.000021621 0.000057169 15 1 0.000001821 0.000004427 0.000002681 16 1 0.000005847 -0.000001356 0.000009320 17 6 0.000067702 0.000015607 0.000082721 18 1 0.000009447 -0.000000805 0.000008469 19 1 -0.000003296 0.000001184 0.000006929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386834 RMS 0.000105571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.026552067 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30322 NET REACTION COORDINATE UP TO THIS POINT = 13.64481 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.761602 0.361759 -1.236089 2 8 0 -2.803253 0.651985 -0.335171 3 8 0 -1.259627 -0.760878 -1.918710 4 6 0 1.330571 0.870095 0.647592 5 6 0 1.853558 -0.411828 0.103502 6 1 0 -0.119466 1.729711 2.043500 7 6 0 0.237471 0.785275 1.631683 8 6 0 1.200922 -1.652226 0.558515 9 6 0 0.193868 -1.646535 1.452650 10 6 0 -0.296678 -0.391775 2.010501 11 1 0 1.574935 -2.581924 0.127757 12 1 0 -0.286149 -2.564822 1.787483 13 1 0 -1.107804 -0.449670 2.736147 14 6 0 2.876458 -0.468654 -0.765626 15 1 0 3.259902 -1.394082 -1.170200 16 1 0 3.399769 0.401155 -1.134615 17 6 0 1.808577 2.068232 0.271787 18 1 0 1.439017 3.004321 0.662510 19 1 0 2.606083 2.197162 -0.444940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407452 0.000000 3 O 1.406508 2.624226 0.000000 4 C 3.656254 4.254632 3.994384 0.000000 5 C 3.932216 4.796876 3.728685 1.487574 0.000000 6 H 3.914538 3.744633 4.816857 2.188631 3.498943 7 C 3.521331 3.623849 4.151768 1.473260 2.525891 8 C 4.006655 4.705473 3.603532 2.527222 1.473621 9 C 3.884125 4.178784 3.776653 2.876393 2.469670 10 C 3.640627 3.588109 4.062291 2.469367 2.874119 11 H 4.653798 5.462692 3.941951 3.499483 2.188044 12 H 4.459128 4.603185 4.235296 3.963810 3.471242 13 H 4.106645 3.677116 4.667719 3.471241 3.962564 14 C 4.735242 5.805191 4.303742 2.485799 1.343480 15 H 5.320040 6.453334 4.624646 3.486142 2.136573 16 H 5.162519 6.259354 4.865706 2.770875 2.141179 17 C 4.234609 4.862420 4.713387 1.343597 2.486170 18 H 4.564184 4.952344 5.303027 2.137032 3.486317 19 H 4.803259 5.626770 5.085835 2.140483 2.770183 6 7 8 9 10 6 H 0.000000 7 C 1.090393 0.000000 8 C 3.922513 2.832197 0.000000 9 C 3.441848 2.438781 1.346725 0.000000 10 C 2.129130 1.346947 2.437172 1.458168 0.000000 11 H 5.013109 3.922835 1.090768 2.130174 3.441571 12 H 4.305385 3.394348 2.134145 1.088936 2.184486 13 H 2.491239 2.134173 3.393883 2.184994 1.089881 14 C 4.658278 3.779375 2.441642 3.674838 4.216821 15 H 5.613028 4.662106 2.700832 4.042727 4.875525 16 H 4.924479 4.219014 3.452245 4.600519 4.917745 17 C 2.640249 2.442063 3.780644 4.219148 3.675168 18 H 2.441442 2.703179 4.663790 4.879055 4.045144 19 H 3.720143 3.451972 4.218909 4.918703 4.599762 11 12 13 14 15 11 H 0.000000 12 H 2.493715 0.000000 13 H 4.306657 2.459461 0.000000 14 C 2.637803 4.573223 5.304443 0.000000 15 H 2.436140 4.763717 5.935345 1.080337 0.000000 16 H 3.717844 5.560725 6.002077 1.080081 1.801029 17 C 4.658249 5.305695 4.573640 2.941494 4.021603 18 H 5.613428 5.937770 4.766165 4.020866 5.101019 19 H 4.922491 6.002101 5.560396 2.698614 3.721628 16 17 18 19 16 H 0.000000 17 C 2.699816 0.000000 18 H 3.721651 1.079584 0.000000 19 H 2.081161 1.079971 1.799998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2674938 0.6824925 0.6662630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.7267755389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000440 0.000110 0.000496 Rot= 1.000000 -0.000064 -0.000020 0.000011 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133666149761E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=3.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.46D-07 Max=8.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.92D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.38D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.09D-09 Max=1.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000337314 -0.000091437 -0.000341970 2 8 0.000090710 0.000014113 -0.000070658 3 8 -0.000331442 -0.000057664 -0.000224332 4 6 0.000077858 0.000014209 0.000096683 5 6 0.000042306 0.000017558 0.000049371 6 1 0.000020251 -0.000007929 0.000013923 7 6 0.000137188 0.000005783 0.000146888 8 6 0.000001820 0.000023976 0.000002885 9 6 0.000040163 0.000029240 0.000039617 10 6 0.000119381 -0.000004061 0.000118406 11 1 -0.000007808 0.000012015 -0.000001016 12 1 0.000001287 0.000005696 0.000000880 13 1 0.000016495 -0.000002371 0.000010191 14 6 0.000051804 0.000021579 0.000053938 15 1 0.000001604 0.000004659 0.000002575 16 1 0.000005250 -0.000002016 0.000009297 17 6 0.000064550 0.000016350 0.000078436 18 1 0.000009183 -0.000000956 0.000007876 19 1 -0.000003284 0.000001258 0.000007008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341970 RMS 0.000096226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 7 Maximum DWI gradient std dev = 0.028862583 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 13.94802 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.770074 0.358963 -1.247074 2 8 0 -2.801482 0.654216 -0.336181 3 8 0 -1.278702 -0.766077 -1.933390 4 6 0 1.337047 0.871308 0.655033 5 6 0 1.857064 -0.410229 0.107193 6 1 0 -0.104487 1.729760 2.060387 7 6 0 0.248206 0.785847 1.643772 8 6 0 1.201190 -1.650343 0.558264 9 6 0 0.196841 -1.645081 1.455430 10 6 0 -0.287744 -0.391104 2.020266 11 1 0 1.570846 -2.579423 0.122460 12 1 0 -0.285304 -2.563187 1.787732 13 1 0 -1.096006 -0.449529 2.749014 14 6 0 2.880563 -0.466953 -0.761231 15 1 0 3.261998 -1.392077 -1.168382 16 1 0 3.406643 0.402642 -1.126764 17 6 0 1.813731 2.069638 0.278184 18 1 0 1.446307 3.005449 0.671606 19 1 0 2.607794 2.199042 -0.442257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407374 0.000000 3 O 1.406482 2.624341 0.000000 4 C 3.678955 4.261109 4.027792 0.000000 5 C 3.947382 4.799132 3.758143 1.487576 0.000000 6 H 3.948742 3.764852 4.853683 2.188603 3.498886 7 C 3.551433 3.638424 4.187601 1.473256 2.525885 8 C 4.015591 4.704509 3.624933 2.527161 1.473607 9 C 3.897240 4.181695 3.799208 2.876268 2.469604 10 C 3.665435 3.600613 4.093165 2.469310 2.874094 11 H 4.655264 5.457474 3.954070 3.499405 2.188049 12 H 4.466940 4.603676 4.250082 3.963683 3.471193 13 H 4.132403 3.693959 4.696647 3.471183 3.962498 14 C 4.748327 5.807179 4.331619 2.485797 1.343476 15 H 5.328610 6.453345 4.647050 3.486142 2.136575 16 H 5.178300 6.263316 4.895816 2.770862 2.141169 17 C 4.253996 4.866318 4.742940 1.343591 2.486132 18 H 4.585884 4.958593 5.332550 2.137001 3.486279 19 H 4.816571 5.626545 5.110799 2.140496 2.770160 6 7 8 9 10 6 H 0.000000 7 C 1.090382 0.000000 8 C 3.922532 2.832230 0.000000 9 C 3.441849 2.438754 1.346718 0.000000 10 C 2.129145 1.346924 2.437223 1.458191 0.000000 11 H 5.013119 3.922857 1.090761 2.130186 3.441622 12 H 4.305395 3.394317 2.134137 1.088948 2.184495 13 H 2.491308 2.134155 3.393884 2.184985 1.089851 14 C 4.658069 3.779266 2.441674 3.674770 4.216711 15 H 5.612845 4.662028 2.700914 4.042720 4.875458 16 H 4.924146 4.218820 3.452259 4.600405 4.917553 17 C 2.640326 2.442093 3.780464 4.218931 3.675091 18 H 2.441528 2.703181 4.663617 4.878829 4.045045 19 H 3.720205 3.451999 4.218690 4.918455 4.599676 11 12 13 14 15 11 H 0.000000 12 H 2.493730 0.000000 13 H 4.306662 2.459441 0.000000 14 C 2.637953 4.573196 5.304265 0.000000 15 H 2.436403 4.763765 5.935199 1.080332 0.000000 16 H 3.717986 5.560656 6.001808 1.080079 1.801019 17 C 4.658004 5.305445 4.573595 2.941566 4.021629 18 H 5.613187 5.937501 4.766115 4.020907 5.101031 19 H 4.922184 6.001808 5.560331 2.698830 3.721744 16 17 18 19 16 H 0.000000 17 C 2.700023 0.000000 18 H 3.721782 1.079594 0.000000 19 H 2.081770 1.079962 1.800010 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2638343 0.6781082 0.6616965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.3780913319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000437 0.000124 0.000491 Rot= 1.000000 -0.000068 -0.000018 0.000013 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134154932425E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=8.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.12D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.71D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.41D-07 Max=8.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.90D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.42D-08 Max=4.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-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 16 -0.000290122 -0.000104239 -0.000301891 2 8 0.000086491 0.000012328 -0.000069829 3 8 -0.000319162 -0.000047504 -0.000201607 4 6 0.000071867 0.000014105 0.000089533 5 6 0.000037782 0.000017301 0.000044617 6 1 0.000019381 -0.000008770 0.000012194 7 6 0.000126134 0.000005748 0.000134521 8 6 -0.000002423 0.000025291 -0.000002275 9 6 0.000031360 0.000031352 0.000031378 10 6 0.000108548 -0.000003342 0.000104281 11 1 -0.000008146 0.000013000 -0.000000823 12 1 0.000000661 0.000006463 0.000000134 13 1 0.000015348 -0.000002425 0.000008606 14 6 0.000048826 0.000021412 0.000050737 15 1 0.000001425 0.000004878 0.000002479 16 1 0.000004592 -0.000002716 0.000009249 17 6 0.000061671 0.000016911 0.000074359 18 1 0.000008914 -0.000001126 0.000007295 19 1 -0.000003148 0.000001333 0.000007042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319162 RMS 0.000087602 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 17 Maximum DWI gradient std dev = 0.031811468 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 14.25123 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.778049 0.355790 -1.257498 2 8 0 -2.799556 0.656505 -0.337391 3 8 0 -1.298451 -0.771603 -1.948235 4 6 0 1.343602 0.872662 0.662516 5 6 0 1.860522 -0.408467 0.110802 6 1 0 -0.089294 1.729867 2.077394 7 6 0 0.258971 0.786528 1.655810 8 6 0 1.201092 -1.648230 0.557597 9 6 0 0.199380 -1.643411 1.457700 10 6 0 -0.279011 -0.390293 2.029734 11 1 0 1.566226 -2.576634 0.116590 12 1 0 -0.285116 -2.561289 1.787242 13 1 0 -1.084428 -0.449272 2.761539 14 6 0 2.884779 -0.465134 -0.756725 15 1 0 3.264117 -1.389938 -1.166540 16 1 0 3.413864 0.404193 -1.118534 17 6 0 1.819104 2.071185 0.284814 18 1 0 1.453901 3.006703 0.681023 19 1 0 2.609753 2.201083 -0.439271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407304 0.000000 3 O 1.406466 2.624429 0.000000 4 C 3.701123 4.267587 4.062028 0.000000 5 C 3.961758 4.801184 3.788220 1.487578 0.000000 6 H 3.982648 3.785342 4.891329 2.188577 3.498820 7 C 3.580830 3.652991 4.224035 1.473253 2.525872 8 C 4.023176 4.702977 3.646284 2.527095 1.473596 9 C 3.908878 4.183967 3.821510 2.876140 2.469537 10 C 3.689126 3.612785 4.124184 2.469254 2.874062 11 H 4.655256 5.451545 3.965856 3.499320 2.188057 12 H 4.473102 4.603333 4.264225 3.963553 3.471146 13 H 4.157150 3.710496 4.725641 3.471129 3.962424 14 C 4.760951 5.809095 4.360394 2.485794 1.343472 15 H 5.336597 6.453181 4.670161 3.486141 2.136578 16 H 5.193998 6.267411 4.927151 2.770846 2.141158 17 C 4.273267 4.870367 4.773583 1.343584 2.486095 18 H 4.607679 4.965129 5.363211 2.136970 3.486242 19 H 4.829845 5.626431 5.136914 2.140508 2.770141 6 7 8 9 10 6 H 0.000000 7 C 1.090372 0.000000 8 C 3.922553 2.832262 0.000000 9 C 3.441854 2.438729 1.346713 0.000000 10 C 2.129165 1.346904 2.437273 1.458213 0.000000 11 H 5.013129 3.922878 1.090755 2.130200 3.441673 12 H 4.305411 3.394287 2.134131 1.088960 2.184506 13 H 2.491384 2.134141 3.393886 2.184977 1.089822 14 C 4.657829 3.779134 2.441712 3.674695 4.216577 15 H 5.612634 4.661927 2.701006 4.042709 4.875368 16 H 4.923767 4.218592 3.452277 4.600280 4.917330 17 C 2.640421 2.442128 3.780264 4.218695 3.675011 18 H 2.441641 2.703192 4.663427 4.878587 4.044946 19 H 3.720283 3.452029 4.218445 4.918184 4.599584 11 12 13 14 15 11 H 0.000000 12 H 2.493748 0.000000 13 H 4.306668 2.459425 0.000000 14 C 2.638123 4.573168 5.304058 0.000000 15 H 2.436700 4.763816 5.935023 1.080327 0.000000 16 H 3.718149 5.560582 6.001500 1.080077 1.801009 17 C 4.657732 5.305172 4.573551 2.941663 4.021674 18 H 5.612919 5.937208 4.766070 4.020968 5.101061 19 H 4.921840 6.001484 5.560264 2.699098 3.721900 16 17 18 19 16 H 0.000000 17 C 2.700279 0.000000 18 H 3.721951 1.079606 0.000000 19 H 2.082499 1.079953 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604343 0.6738072 0.6572192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.0367991933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - complete\Futher investigation\option 2 away from rest of molecule IRC TS 1-2.chk" B after Tr= 0.000434 0.000137 0.000485 Rot= 1.000000 -0.000072 -0.000015 0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.134602704424E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.40D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.68D-06 Max=3.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.35D-07 Max=8.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=4.46D-08 Max=5.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.07D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000246077 -0.000117065 -0.000266840 2 8 0.000081622 0.000010700 -0.000068319 3 8 -0.000307242 -0.000035677 -0.000178091 4 6 0.000066280 0.000013743 0.000082613 5 6 0.000033759 0.000016811 0.000040190 6 1 0.000018443 -0.000009589 0.000010507 7 6 0.000115173 0.000005380 0.000122552 8 6 -0.000005550 0.000026428 -0.000006735 9 6 0.000023432 0.000033115 0.000024046 10 6 0.000098182 -0.000002648 0.000090632 11 1 -0.000008309 0.000013885 -0.000000585 12 1 0.000000168 0.000007233 -0.000000529 13 1 0.000014154 -0.000002465 0.000007125 14 6 0.000045987 0.000021133 0.000047586 15 1 0.000001273 0.000005086 0.000002385 16 1 0.000003887 -0.000003452 0.000009186 17 6 0.000059060 0.000017288 0.000070517 18 1 0.000008649 -0.000001316 0.000006742 19 1 -0.000002893 0.000001412 0.000007018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307242 RMS 0.000079795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 27 Maximum DWI gradient std dev = 0.035704967 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30321 NET REACTION COORDINATE UP TO THIS POINT = 14.55444 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001412 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.006441 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01990 -14.55444 2 -0.01986 -14.25123 3 -0.01981 -13.94802 4 -0.01975 -13.64481 5 -0.01970 -13.34159 6 -0.01963 -13.03837 7 -0.01957 -12.73514 8 -0.01949 -12.43192 9 -0.01942 -12.12869 10 -0.01933 -11.82546 11 -0.01924 -11.52223 12 -0.01915 -11.21901 13 -0.01905 -10.91579 14 -0.01894 -10.61257 15 -0.01883 -10.30935 16 -0.01871 -10.00613 17 -0.01858 -9.70291 18 -0.01844 -9.39968 19 -0.01829 -9.09646 20 -0.01812 -8.79323 21 -0.01795 -8.49000 22 -0.01775 -8.18676 23 -0.01754 -7.88352 24 -0.01732 -7.58029 25 -0.01707 -7.27705 26 -0.01680 -6.97382 27 -0.01650 -6.67060 28 -0.01618 -6.36738 29 -0.01582 -6.06416 30 -0.01544 -5.76095 31 -0.01501 -5.45774 32 -0.01455 -5.15453 33 -0.01404 -4.85132 34 -0.01349 -4.54810 35 -0.01288 -4.24488 36 -0.01222 -3.94165 37 -0.01150 -3.63841 38 -0.01071 -3.33517 39 -0.00985 -3.03193 40 -0.00891 -2.72869 41 -0.00791 -2.42545 42 -0.00683 -2.12222 43 -0.00569 -1.81900 44 -0.00450 -1.51579 45 -0.00330 -1.21259 46 -0.00213 -0.90941 47 -0.00109 -0.60626 48 -0.00031 -0.30313 49 0.00000 0.00000 50 -0.00040 0.30320 51 -0.00176 0.60636 52 -0.00422 0.90957 53 -0.00771 1.21278 54 -0.01203 1.51600 55 -0.01678 1.81919 56 -0.02156 2.12233 57 -0.02596 2.42529 58 -0.02969 2.72787 59 -0.03265 3.02999 60 -0.03490 3.33202 61 -0.03654 3.63378 62 -0.03770 3.93498 63 -0.03853 4.23662 64 -0.03914 4.53869 65 -0.03957 4.84057 66 -0.03989 5.14226 67 -0.04012 5.44415 68 -0.04028 5.74648 69 -0.04040 6.04919 70 -0.04048 6.35181 71 -0.04052 6.65067 -------------------------------------------------------------------------- Total number of points: 70 Total number of gradient calculations: 71 Total number of Hessian calculations: 71 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.778049 0.355790 -1.257498 2 8 0 -2.799556 0.656505 -0.337391 3 8 0 -1.298451 -0.771603 -1.948235 4 6 0 1.343602 0.872662 0.662516 5 6 0 1.860522 -0.408467 0.110802 6 1 0 -0.089294 1.729867 2.077394 7 6 0 0.258971 0.786528 1.655810 8 6 0 1.201092 -1.648230 0.557597 9 6 0 0.199380 -1.643411 1.457700 10 6 0 -0.279011 -0.390293 2.029734 11 1 0 1.566226 -2.576634 0.116590 12 1 0 -0.285116 -2.561289 1.787242 13 1 0 -1.084428 -0.449272 2.761539 14 6 0 2.884779 -0.465134 -0.756725 15 1 0 3.264117 -1.389938 -1.166540 16 1 0 3.413864 0.404193 -1.118534 17 6 0 1.819104 2.071185 0.284814 18 1 0 1.453901 3.006703 0.681023 19 1 0 2.609753 2.201083 -0.439271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407304 0.000000 3 O 1.406466 2.624429 0.000000 4 C 3.701123 4.267587 4.062028 0.000000 5 C 3.961758 4.801184 3.788220 1.487578 0.000000 6 H 3.982648 3.785342 4.891329 2.188577 3.498820 7 C 3.580830 3.652991 4.224035 1.473253 2.525872 8 C 4.023176 4.702977 3.646284 2.527095 1.473596 9 C 3.908878 4.183967 3.821510 2.876140 2.469537 10 C 3.689126 3.612785 4.124184 2.469254 2.874062 11 H 4.655256 5.451545 3.965856 3.499320 2.188057 12 H 4.473102 4.603333 4.264225 3.963553 3.471146 13 H 4.157150 3.710496 4.725641 3.471129 3.962424 14 C 4.760951 5.809095 4.360394 2.485794 1.343472 15 H 5.336597 6.453181 4.670161 3.486141 2.136578 16 H 5.193998 6.267411 4.927151 2.770846 2.141158 17 C 4.273267 4.870367 4.773583 1.343584 2.486095 18 H 4.607679 4.965129 5.363211 2.136970 3.486242 19 H 4.829845 5.626431 5.136914 2.140508 2.770141 6 7 8 9 10 6 H 0.000000 7 C 1.090372 0.000000 8 C 3.922553 2.832262 0.000000 9 C 3.441854 2.438729 1.346713 0.000000 10 C 2.129165 1.346904 2.437273 1.458213 0.000000 11 H 5.013129 3.922878 1.090755 2.130200 3.441673 12 H 4.305411 3.394287 2.134131 1.088960 2.184506 13 H 2.491384 2.134141 3.393886 2.184977 1.089822 14 C 4.657829 3.779134 2.441712 3.674695 4.216577 15 H 5.612634 4.661927 2.701006 4.042709 4.875368 16 H 4.923767 4.218592 3.452277 4.600280 4.917330 17 C 2.640421 2.442128 3.780264 4.218695 3.675011 18 H 2.441641 2.703192 4.663427 4.878587 4.044946 19 H 3.720283 3.452029 4.218445 4.918184 4.599584 11 12 13 14 15 11 H 0.000000 12 H 2.493748 0.000000 13 H 4.306668 2.459425 0.000000 14 C 2.638123 4.573168 5.304058 0.000000 15 H 2.436700 4.763816 5.935023 1.080327 0.000000 16 H 3.718149 5.560582 6.001500 1.080077 1.801009 17 C 4.657732 5.305172 4.573551 2.941663 4.021674 18 H 5.612919 5.937208 4.766070 4.020968 5.101061 19 H 4.921840 6.001484 5.560264 2.699098 3.721900 16 17 18 19 16 H 0.000000 17 C 2.700279 0.000000 18 H 3.721951 1.079606 0.000000 19 H 2.082499 1.079953 1.800022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2604343 0.6738072 0.6572192 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18884 -1.11973 -1.09049 -1.01346 -0.99074 Alpha occ. eigenvalues -- -0.90318 -0.83660 -0.76762 -0.73715 -0.72025 Alpha occ. eigenvalues -- -0.62863 -0.60611 -0.59247 -0.56129 -0.54565 Alpha occ. eigenvalues -- -0.54187 -0.52769 -0.52470 -0.50760 -0.49317 Alpha occ. eigenvalues -- -0.48729 -0.44878 -0.44159 -0.44084 -0.42703 Alpha occ. eigenvalues -- -0.40069 -0.39917 -0.35310 -0.32000 Alpha virt. eigenvalues -- -0.02935 -0.01482 0.01537 0.03740 0.03806 Alpha virt. eigenvalues -- 0.09356 0.11128 0.13932 0.14223 0.15312 Alpha virt. eigenvalues -- 0.16726 0.18847 0.19631 0.19862 0.21132 Alpha virt. eigenvalues -- 0.21418 0.21685 0.21928 0.22221 0.22447 Alpha virt. eigenvalues -- 0.22651 0.22769 0.23795 0.30413 0.31210 Alpha virt. eigenvalues -- 0.31546 0.32683 0.35317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.855458 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.576790 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.568623 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.939050 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.954158 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844237 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.195169 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150289 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.157369 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.122169 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846345 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848653 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 C 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 H 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 0.849236 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.349390 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841784 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843013 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.374982 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842380 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.840902 Mulliken charges: 1 1 S 1.144542 2 O -0.576790 3 O -0.568623 4 C 0.060950 5 C 0.045842 6 H 0.155763 7 C -0.195169 8 C -0.150289 9 C -0.157369 10 C -0.122169 11 H 0.153655 12 H 0.151347 13 H 0.150764 14 C -0.349390 15 H 0.158216 16 H 0.156987 17 C -0.374982 18 H 0.157620 19 H 0.159098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.144542 2 O -0.576790 3 O -0.568623 4 C 0.060950 5 C 0.045842 7 C -0.039407 8 C 0.003366 9 C -0.006022 10 C 0.028594 14 C -0.034188 17 C -0.058264 APT charges: 1 1 S 1.144542 2 O -0.576790 3 O -0.568623 4 C 0.060950 5 C 0.045842 6 H 0.155763 7 C -0.195169 8 C -0.150289 9 C -0.157369 10 C -0.122169 11 H 0.153655 12 H 0.151347 13 H 0.150764 14 C -0.349390 15 H 0.158216 16 H 0.156987 17 C -0.374982 18 H 0.157620 19 H 0.159098 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.144542 2 O -0.576790 3 O -0.568623 4 C 0.060950 5 C 0.045842 7 C -0.039407 8 C 0.003366 9 C -0.006022 10 C 0.028594 14 C -0.034188 17 C -0.058264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0531 Y= 0.8422 Z= -0.3462 Tot= 1.3922 N-N= 3.270367991933D+02 E-N=-5.827056342772D+02 KE=-3.416341002721D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.876 -4.325 93.103 -49.895 11.140 61.116 This type of calculation cannot be archived. ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 5 minutes 26.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 20:26:56 2017.