Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6868. 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 07-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3 -exo-IRC-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(15,16)) pm6 geom=connectivity inte gral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=16/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=16/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=15,102=16/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.9507 0.73496 0.04779 C 0.79846 0.31924 0.62528 C -0.18257 1.26811 1.14701 C 0.11796 2.69006 1.01398 C 1.36266 3.07192 0.35607 C 2.24228 2.14616 -0.0945 H -2.015 1.40579 2.28882 H 2.68936 0.02563 -0.32596 H 0.57061 -0.73991 0.73826 C -1.39873 0.83005 1.60613 C -0.81021 3.6404 1.35105 H 1.56039 4.13943 0.25206 H 3.17885 2.42754 -0.57061 H -0.701 4.67965 1.06362 S -2.75157 1.70625 -0.10388 O -2.22781 3.06141 -0.0532 O -4.02263 1.22224 0.33066 H -1.63418 3.46788 2.03381 H -1.6567 -0.22116 1.62601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.950702 0.734963 0.047791 2 6 0 0.798457 0.319245 0.625282 3 6 0 -0.182568 1.268108 1.147005 4 6 0 0.117961 2.690057 1.013977 5 6 0 1.362657 3.071923 0.356067 6 6 0 2.242277 2.146162 -0.094500 7 1 0 -2.015000 1.405789 2.288819 8 1 0 2.689357 0.025635 -0.325960 9 1 0 0.570606 -0.739906 0.738257 10 6 0 -1.398731 0.830051 1.606125 11 6 0 -0.810211 3.640397 1.351051 12 1 0 1.560394 4.139433 0.252055 13 1 0 3.178850 2.427537 -0.570611 14 1 0 -0.701004 4.679655 1.063621 15 16 0 -2.751571 1.706246 -0.103880 16 8 0 -2.227815 3.061410 -0.053203 17 8 0 -4.022629 1.222240 0.330659 18 1 0 -1.634184 3.467882 2.033809 19 1 0 -1.656702 -0.221160 1.626014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354247 0.000000 3 C 2.458324 1.461145 0.000000 4 C 2.848657 2.496980 1.459436 0.000000 5 C 2.429447 2.822771 2.503408 1.458744 0.000000 6 C 1.448014 2.437279 2.862200 2.457084 1.354170 7 H 4.604238 3.444339 2.163447 2.797157 4.233214 8 H 1.090159 2.136954 3.458514 3.937849 3.391926 9 H 2.134630 1.089257 2.183224 3.470671 3.911963 10 C 3.695423 2.459799 1.371764 2.471966 3.770132 11 C 4.214579 3.760931 2.462382 1.370499 2.456524 12 H 3.432853 3.913270 3.476113 2.182162 1.090640 13 H 2.180728 3.397253 3.948875 3.456715 2.138346 14 H 4.860458 4.631814 3.451722 2.152131 2.710006 15 S 4.803932 3.880483 2.890753 3.232909 4.359300 16 O 4.783572 4.139823 2.973124 2.603736 3.613738 17 O 5.999845 4.913764 3.926142 4.445885 5.694144 18 H 4.925903 4.220854 2.780758 2.171424 3.457262 19 H 4.051953 2.705792 2.149521 3.463987 4.644749 6 7 8 9 10 6 C 0.000000 7 H 4.934852 0.000000 8 H 2.179470 5.556336 0.000000 9 H 3.437638 3.700488 2.491529 0.000000 10 C 4.228618 1.085050 4.592657 2.663878 0.000000 11 C 3.693242 2.706363 5.303381 4.633490 2.882614 12 H 2.134993 4.940107 4.304880 5.002402 4.641329 13 H 1.087668 6.016343 2.463451 4.306828 5.314545 14 H 4.052497 3.734420 5.923292 5.576244 3.949758 15 S 5.013196 2.521472 5.698901 4.210667 2.349896 16 O 4.563015 2.876011 5.785232 4.786186 2.901674 17 O 6.346924 2.810455 6.849363 5.011383 2.943716 18 H 4.615582 2.112411 6.009208 4.923925 2.682630 19 H 4.875081 1.792945 4.770675 2.453184 1.082584 11 12 13 14 15 11 C 0.000000 12 H 2.660187 0.000000 13 H 4.590906 2.495349 0.000000 14 H 1.083789 2.462600 4.774517 0.000000 15 S 3.102683 4.963883 5.992328 3.795925 0.000000 16 O 2.077681 3.950423 5.468229 2.489410 1.453739 17 O 4.148290 6.299709 7.357060 4.850170 1.427822 18 H 1.083906 3.718999 5.570513 1.811210 2.986910 19 H 3.962799 5.590370 5.934924 5.024702 2.811790 16 17 18 19 16 O 0.000000 17 O 2.598317 0.000000 18 H 2.207541 3.694360 0.000000 19 H 3.731113 3.059242 3.711581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0104045 0.6908124 0.5919284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3029630458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372757453567E-02 A.U. after 21 cycles NFock= 20 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.20D-04 Max=5.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.52D-07 Max=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.48D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.77D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16880 -1.10166 -1.08068 -1.01843 -0.99243 Alpha occ. eigenvalues -- -0.90567 -0.84887 -0.77587 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63684 -0.61351 -0.59375 -0.56139 -0.54491 Alpha occ. eigenvalues -- -0.54021 -0.53149 -0.51866 -0.51312 -0.49683 Alpha occ. eigenvalues -- -0.48161 -0.45779 -0.44369 -0.43621 -0.42766 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34389 -0.31283 Alpha virt. eigenvalues -- -0.03879 -0.01314 0.02279 0.03064 0.04075 Alpha virt. eigenvalues -- 0.08869 0.10094 0.13866 0.14013 0.15608 Alpha virt. eigenvalues -- 0.16551 0.17962 0.18554 0.18989 0.20317 Alpha virt. eigenvalues -- 0.20572 0.20987 0.21092 0.21238 0.21971 Alpha virt. eigenvalues -- 0.22124 0.22270 0.23446 0.27929 0.28869 Alpha virt. eigenvalues -- 0.29458 0.29994 0.33114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055219 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259689 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795637 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142437 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069872 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221072 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.821485 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858725 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839425 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543250 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089470 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856683 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845526 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852207 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801940 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638639 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.632983 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852407 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823334 Mulliken charges: 1 1 C -0.055219 2 C -0.259689 3 C 0.204363 4 C -0.142437 5 C -0.069872 6 C -0.221072 7 H 0.178515 8 H 0.141275 9 H 0.160575 10 C -0.543250 11 C -0.089470 12 H 0.143317 13 H 0.154474 14 H 0.147793 15 S 1.198060 16 O -0.638639 17 O -0.632983 18 H 0.147593 19 H 0.176666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086056 2 C -0.099114 3 C 0.204363 4 C -0.142437 5 C 0.073444 6 C -0.066598 10 C -0.188069 11 C 0.205917 15 S 1.198060 16 O -0.638639 17 O -0.632983 APT charges: 1 1 C -0.055219 2 C -0.259689 3 C 0.204363 4 C -0.142437 5 C -0.069872 6 C -0.221072 7 H 0.178515 8 H 0.141275 9 H 0.160575 10 C -0.543250 11 C -0.089470 12 H 0.143317 13 H 0.154474 14 H 0.147793 15 S 1.198060 16 O -0.638639 17 O -0.632983 18 H 0.147593 19 H 0.176666 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086056 2 C -0.099114 3 C 0.204363 4 C -0.142437 5 C 0.073444 6 C -0.066598 10 C -0.188069 11 C 0.205917 15 S 1.198060 16 O -0.638639 17 O -0.632983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8165 Y= 0.5604 Z= -0.3804 Tot= 2.8968 N-N= 3.373029630458D+02 E-N=-6.031226036092D+02 KE=-3.430471784434D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.162 14.946 106.615 -18.842 -1.826 37.936 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015178 -0.000011155 0.000009878 2 6 0.000020193 -0.000000501 -0.000003120 3 6 -0.000027698 0.000002213 -0.000017382 4 6 -0.000019722 0.000022618 -0.000018776 5 6 0.000024270 -0.000013066 0.000003672 6 6 -0.000008050 0.000017498 0.000012851 7 1 0.000009653 0.000001007 0.000012402 8 1 0.000005806 -0.000000620 0.000014079 9 1 -0.000010462 0.000000053 -0.000023358 10 6 0.000002190 0.000006941 0.000037954 11 6 0.000041564 0.000004526 0.000039815 12 1 -0.000011022 -0.000000806 -0.000022426 13 1 -0.000001555 0.000001015 -0.000002218 14 1 0.000005107 0.000004936 0.000021944 15 16 -0.000055486 -0.000061079 -0.000036989 16 8 0.000022783 0.000040434 -0.000015059 17 8 0.000026619 -0.000001743 0.000010618 18 1 -0.000009503 -0.000013102 -0.000020793 19 1 0.000000491 0.000000831 -0.000003093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061079 RMS 0.000020400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 16 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766246 -1.137234 -0.433042 2 6 0 1.612714 -1.553244 0.144982 3 6 0 0.632778 -0.604035 0.662367 4 6 0 0.931860 0.813461 0.529113 5 6 0 2.175042 1.198076 -0.124821 6 6 0 3.057115 0.272213 -0.575033 7 1 0 -1.197784 -0.470640 1.810808 8 1 0 3.504384 -1.847549 -0.806099 9 1 0 1.385545 -2.612420 0.258216 10 6 0 -0.594118 -1.039351 1.110344 11 6 0 -0.011386 1.761455 0.853971 12 1 0 2.372894 2.265536 -0.228474 13 1 0 3.993798 0.555431 -1.049670 14 1 0 0.093579 2.798937 0.556979 15 16 0 -1.930235 -0.169072 -0.579355 16 8 0 -1.400166 1.190892 -0.522176 17 8 0 -3.206383 -0.648359 -0.149834 18 1 0 -0.817765 1.592402 1.559575 19 1 0 -0.849105 -2.091478 1.130748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355659 0.000000 3 C 2.456808 1.459095 0.000000 4 C 2.845334 2.492470 1.454820 0.000000 5 C 2.428620 2.821129 2.499170 1.456386 0.000000 6 C 1.446136 2.436598 2.859437 2.455361 1.355716 7 H 4.603557 3.441788 2.165102 2.797685 4.231693 8 H 1.090214 2.137659 3.456709 3.934672 3.392215 9 H 2.135497 1.089166 2.182569 3.466393 3.910231 10 C 3.699144 2.462948 1.376756 2.469686 3.768284 11 C 4.215927 3.758669 2.459107 1.376204 2.460873 12 H 3.431532 3.911575 3.472181 2.181522 1.090577 13 H 2.179961 3.397538 3.946123 3.454649 2.139208 14 H 4.859705 4.628065 3.447037 2.155367 2.712950 15 S 4.797466 3.872090 2.880990 3.222679 4.350747 16 O 4.773584 4.129507 2.959353 2.585731 3.597229 17 O 5.999291 4.912171 3.924384 4.441051 5.689436 18 H 4.926111 4.219406 2.780898 2.174808 3.456816 19 H 4.052997 2.705916 2.151243 3.460126 4.641453 6 7 8 9 10 6 C 0.000000 7 H 4.934393 0.000000 8 H 2.178723 5.554679 0.000000 9 H 3.436504 3.697479 2.491440 0.000000 10 C 4.229917 1.085585 4.596047 2.668283 0.000000 11 C 3.698052 2.702837 5.304845 4.630025 2.872250 12 H 2.135789 4.939137 4.304809 5.000618 4.638736 13 H 1.087597 6.015619 2.464379 4.306836 5.315822 14 H 4.055654 3.732270 5.922955 5.571465 3.938477 15 S 5.006837 2.517997 5.692432 4.203080 2.323291 16 O 4.551276 2.871318 5.776447 4.778534 2.879032 17 O 6.345049 2.812503 6.848585 5.010972 2.926577 18 H 4.616724 2.112741 6.009213 4.922260 2.679170 19 H 4.873939 1.791975 4.771136 2.454863 1.082777 11 12 13 14 15 11 C 0.000000 12 H 2.666566 0.000000 13 H 4.595632 2.495225 0.000000 14 H 1.084246 2.469156 4.777693 0.000000 15 S 3.076255 4.956547 5.986674 3.767779 0.000000 16 O 2.036672 3.934095 5.456822 2.445743 1.460735 17 O 4.125874 6.294863 7.355367 4.824229 1.429251 18 H 1.084760 3.718943 5.570871 1.814242 2.985867 19 H 3.952654 5.586800 5.934144 5.013385 2.790868 16 17 18 19 16 O 0.000000 17 O 2.604593 0.000000 18 H 2.198656 3.694399 0.000000 19 H 3.716152 3.046185 3.708887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0244067 0.6934615 0.5933429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6569626967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 1.540460 -3.540352 -0.909868 Rot= 1.000000 0.000041 0.000021 -0.000029 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) = -0.391710100854E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.82D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.17D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.30D-07 Max=6.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.73D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.90D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143620 0.000268558 0.000033288 2 6 -0.000246218 0.000149467 0.000254441 3 6 0.000414732 0.000342180 -0.000543722 4 6 0.000215436 -0.000725085 -0.000517504 5 6 -0.000455179 -0.000014798 0.000214160 6 6 0.000006892 -0.000233711 0.000101113 7 1 0.000126244 -0.000115028 0.000055360 8 1 0.000000641 0.000002693 0.000022962 9 1 -0.000014497 0.000008959 -0.000013514 10 6 -0.001689460 0.000535881 -0.001588618 11 6 -0.002551030 -0.000537954 -0.001860993 12 1 -0.000036691 -0.000006410 -0.000016584 13 1 -0.000007427 0.000012826 0.000016081 14 1 -0.000147320 -0.000069312 -0.000150459 15 16 0.001651390 -0.001129604 0.001808682 16 8 0.002301838 0.001070956 0.002048157 17 8 0.000156383 0.000375420 0.000194650 18 1 0.000176585 0.000044532 0.000031746 19 1 -0.000045939 0.000020428 -0.000089245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551030 RMS 0.000796453 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 = 0.000003628 at pt 43 Maximum DWI gradient std dev = 0.072437750 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.26923 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766882 -1.135813 -0.432432 2 6 0 1.611515 -1.552101 0.146229 3 6 0 0.633760 -0.602300 0.659005 4 6 0 0.931459 0.809734 0.525784 5 6 0 2.172310 1.197606 -0.123788 6 6 0 3.057007 0.271237 -0.574115 7 1 0 -1.193212 -0.474511 1.817590 8 1 0 3.504151 -1.847515 -0.804727 9 1 0 1.384636 -2.611318 0.258584 10 6 0 -0.605086 -1.034727 1.096867 11 6 0 -0.028802 1.755773 0.838484 12 1 0 2.370186 2.264910 -0.228134 13 1 0 3.993380 0.556652 -1.047886 14 1 0 0.075737 2.792238 0.536051 15 16 0 -1.924760 -0.171417 -0.573855 16 8 0 -1.387109 1.195369 -0.509769 17 8 0 -3.205699 -0.646281 -0.148619 18 1 0 -0.814435 1.591351 1.569127 19 1 0 -0.855085 -2.088224 1.119973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357577 0.000000 3 C 2.454807 1.456388 0.000000 4 C 2.841145 2.486926 1.449210 0.000000 5 C 2.427678 2.819271 2.493905 1.453307 0.000000 6 C 1.443619 2.435755 2.855832 2.453103 1.357808 7 H 4.602418 3.438188 2.167135 2.798619 4.229853 8 H 1.090271 2.138612 3.454305 3.930646 3.392675 9 H 2.136638 1.089054 2.181812 3.461266 3.908266 10 C 3.703936 2.466720 1.383278 2.467618 3.766595 11 C 4.218097 3.756579 2.455954 1.383789 2.466255 12 H 3.429871 3.909641 3.467431 2.180795 1.090495 13 H 2.178880 3.397945 3.942549 3.451934 2.140344 14 H 4.858992 4.624268 3.442295 2.159326 2.715485 15 S 4.791822 3.863942 2.872565 3.214008 4.343129 16 O 4.764035 4.119547 2.946448 2.568432 3.580287 17 O 5.999326 4.910498 3.923727 4.437440 5.685378 18 H 4.926407 4.217957 2.781671 2.178907 3.455668 19 H 4.054096 2.705498 2.153398 3.455858 4.637752 6 7 8 9 10 6 C 0.000000 7 H 4.933634 0.000000 8 H 2.177667 5.552198 0.000000 9 H 3.435016 3.693473 2.491259 0.000000 10 C 4.231861 1.085898 4.600274 2.673453 0.000000 11 C 3.704254 2.699753 5.307127 4.626616 2.861076 12 H 2.136857 4.938341 4.304692 4.998580 4.636321 13 H 1.087527 6.014564 2.465460 4.306790 5.317738 14 H 4.059050 3.731517 5.922755 5.566743 3.927301 15 S 5.001394 2.519134 5.686447 4.195017 2.297423 16 O 4.539640 2.871009 5.768065 4.771142 2.857650 17 O 6.343845 2.818792 6.848031 5.009826 2.909521 18 H 4.617819 2.114945 6.009257 4.920962 2.676405 19 H 4.872520 1.790270 4.771305 2.456007 1.083000 11 12 13 14 15 11 C 0.000000 12 H 2.674329 0.000000 13 H 4.601546 2.494974 0.000000 14 H 1.084737 2.475187 4.780652 0.000000 15 S 3.050151 4.949926 5.981569 3.743946 0.000000 16 O 1.994201 3.916696 5.444924 2.404922 1.470128 17 O 4.103281 6.290616 7.354078 4.802084 1.430778 18 H 1.085400 3.718284 5.570856 1.817080 2.988736 19 H 3.941864 5.582968 5.933177 5.002630 2.772617 16 17 18 19 16 O 0.000000 17 O 2.613306 0.000000 18 H 2.192388 3.698079 0.000000 19 H 3.704198 3.035442 3.707110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0376301 0.6958837 0.5946227 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9773626793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000212 -0.000077 -0.000121 Rot= 1.000000 0.000028 0.000004 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.462823538572E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.90D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.96D-07 Max=7.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.22D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.99D-09 Max=5.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318889 0.000581380 0.000077596 2 6 -0.000523656 0.000375676 0.000549858 3 6 0.000787558 0.000659684 -0.001178126 4 6 0.000311488 -0.001515019 -0.001143453 5 6 -0.001003545 -0.000073783 0.000481042 6 6 0.000021634 -0.000508330 0.000232349 7 1 0.000219800 -0.000199275 0.000134154 8 1 -0.000014576 0.000003591 0.000019502 9 1 -0.000014121 0.000025397 0.000021864 10 6 -0.003861860 0.001422021 -0.004067623 11 6 -0.006092695 -0.001605665 -0.004845183 12 1 -0.000061123 -0.000015853 0.000020785 13 1 -0.000011488 0.000030591 0.000041307 14 1 -0.000420555 -0.000155769 -0.000494446 15 16 0.004285061 -0.002389483 0.004512380 16 8 0.005650648 0.002414877 0.005220486 17 8 0.000252184 0.000816777 0.000473159 18 1 0.000290393 0.000061153 0.000186977 19 1 -0.000134036 0.000072029 -0.000242626 ------------------------------------------------------------------- Cartesian Forces: Max 0.006092695 RMS 0.001949756 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 = 0.000005271 at pt 68 Maximum DWI gradient std dev = 0.039272019 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.53845 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767663 -1.134233 -0.432146 2 6 0 1.610296 -1.550925 0.147767 3 6 0 0.635509 -0.600470 0.655678 4 6 0 0.931764 0.805631 0.522517 5 6 0 2.169636 1.197174 -0.122386 6 6 0 3.057005 0.269928 -0.573382 7 1 0 -1.187447 -0.479270 1.825552 8 1 0 3.503564 -1.847559 -0.804193 9 1 0 1.384061 -2.610234 0.259405 10 6 0 -0.616229 -1.030124 1.083947 11 6 0 -0.046821 1.750279 0.822943 12 1 0 2.367999 2.264239 -0.227231 13 1 0 3.992887 0.557818 -1.046499 14 1 0 0.059755 2.786107 0.516811 15 16 0 -1.919742 -0.174062 -0.568687 16 8 0 -1.373960 1.200943 -0.497532 17 8 0 -3.205340 -0.644581 -0.147491 18 1 0 -0.809216 1.591804 1.580051 19 1 0 -0.859962 -2.085262 1.110874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359937 0.000000 3 C 2.452416 1.453117 0.000000 4 C 2.836367 2.480766 1.443128 0.000000 5 C 2.426735 2.817426 2.488062 1.449667 0.000000 6 C 1.440602 2.434857 2.851635 2.450433 1.360369 7 H 4.600986 3.433770 2.169438 2.799987 4.227876 8 H 1.090323 2.139786 3.451405 3.926033 3.393320 9 H 2.138031 1.088935 2.180943 3.455710 3.906308 10 C 3.709461 2.470846 1.390994 2.466066 3.765254 11 C 4.221015 3.754976 2.453481 1.392926 2.472297 12 H 3.428022 3.907713 3.462313 2.180007 1.090399 13 H 2.177530 3.398501 3.938404 3.448724 2.141730 14 H 4.858225 4.620630 3.437976 2.163959 2.717514 15 S 4.786683 3.856193 2.865345 3.206496 4.336183 16 O 4.755035 4.110350 2.934783 2.552085 3.563401 17 O 5.999796 4.909072 3.924175 4.434823 5.681818 18 H 4.926893 4.216897 2.783480 2.183451 3.453634 19 H 4.055247 2.704675 2.155979 3.451624 4.633981 6 7 8 9 10 6 C 0.000000 7 H 4.932702 0.000000 8 H 2.176337 5.549176 0.000000 9 H 3.433309 3.688696 2.491025 0.000000 10 C 4.234326 1.086144 4.604994 2.679137 0.000000 11 C 3.711454 2.697617 5.310107 4.623750 2.850086 12 H 2.138183 4.937809 4.304565 4.996543 4.634397 13 H 1.087473 6.013326 2.466574 4.306729 5.320180 14 H 4.062411 3.732426 5.922477 5.562422 3.916914 15 S 4.996515 2.522259 5.680520 4.187575 2.272266 16 O 4.528354 2.873086 5.760004 4.764945 2.837762 17 O 6.343081 2.827033 6.847467 5.009187 2.892850 18 H 4.618690 2.119593 6.009485 4.920537 2.675419 19 H 4.870961 1.788078 4.771199 2.456874 1.083258 11 12 13 14 15 11 C 0.000000 12 H 2.682979 0.000000 13 H 4.608255 2.494662 0.000000 14 H 1.085364 2.480713 4.783173 0.000000 15 S 3.024492 4.944353 5.976884 3.722809 0.000000 16 O 1.951082 3.899477 5.433049 2.365834 1.481074 17 O 4.080850 6.287265 7.353125 4.782443 1.432326 18 H 1.086082 3.716603 5.570287 1.819877 2.994766 19 H 3.931345 5.579285 5.932139 4.992897 2.756220 16 17 18 19 16 O 0.000000 17 O 2.623441 0.000000 18 H 2.188163 3.705027 0.000000 19 H 3.694632 3.026523 3.707225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0499809 0.6981121 0.5957591 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2666152111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000144 -0.000069 -0.000059 Rot= 1.000000 0.000022 -0.000005 -0.000021 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) = -0.607818139326E-02 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.20D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.35D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.95D-08 Max=4.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.70D-09 Max=7.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590131 0.001032026 0.000084322 2 6 -0.000871817 0.000705429 0.001014911 3 6 0.001404447 0.001079852 -0.002071856 4 6 0.000567788 -0.002587199 -0.002010693 5 6 -0.001676980 -0.000178334 0.000962722 6 6 0.000065067 -0.000954912 0.000386326 7 1 0.000382846 -0.000321063 0.000330539 8 1 -0.000034361 0.000000489 0.000019006 9 1 -0.000027099 0.000049035 0.000035874 10 6 -0.006816880 0.002687148 -0.007261812 11 6 -0.011062929 -0.003079650 -0.008956942 12 1 -0.000103746 -0.000032526 0.000042164 13 1 -0.000024068 0.000055611 0.000057018 14 1 -0.000727736 -0.000275116 -0.000859400 15 16 0.007450440 -0.004525133 0.007834138 16 8 0.010395414 0.004871183 0.009519740 17 8 0.000247397 0.001234100 0.000874143 18 1 0.000463365 0.000103110 0.000410819 19 1 -0.000221278 0.000135950 -0.000411021 ------------------------------------------------------------------- Cartesian Forces: Max 0.011062929 RMS 0.003529437 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 = 0.000005514 at pt 68 Maximum DWI gradient std dev = 0.016404342 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 0.80773 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768615 -1.132528 -0.432007 2 6 0 1.608970 -1.549731 0.149444 3 6 0 0.637773 -0.598679 0.652253 4 6 0 0.932610 0.801369 0.519195 5 6 0 2.166983 1.196807 -0.120735 6 6 0 3.057109 0.268340 -0.572737 7 1 0 -1.180651 -0.484644 1.834370 8 1 0 3.502848 -1.847677 -0.803956 9 1 0 1.383504 -2.609193 0.260059 10 6 0 -0.627483 -1.025540 1.071634 11 6 0 -0.065297 1.744937 0.807485 12 1 0 2.366001 2.263561 -0.226389 13 1 0 3.992310 0.558943 -1.045480 14 1 0 0.045480 2.780607 0.499722 15 16 0 -1.915091 -0.176995 -0.563827 16 8 0 -1.360681 1.207439 -0.485434 17 8 0 -3.205187 -0.643168 -0.146359 18 1 0 -0.802671 1.593293 1.591356 19 1 0 -0.864146 -2.082496 1.102963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362689 0.000000 3 C 2.449714 1.449324 0.000000 4 C 2.831193 2.474238 1.436930 0.000000 5 C 2.425830 2.815643 2.481887 1.445531 0.000000 6 C 1.437172 2.433934 2.847017 2.447433 1.363334 7 H 4.599230 3.428611 2.171882 2.801675 4.225679 8 H 1.090359 2.141148 3.448071 3.921007 3.394143 9 H 2.139633 1.088820 2.179930 3.449984 3.904418 10 C 3.715624 2.475264 1.399630 2.465091 3.764254 11 C 4.224595 3.753802 2.451723 1.403300 2.478935 12 H 3.426047 3.905835 3.457051 2.179108 1.090291 13 H 2.175971 3.399214 3.933866 3.445104 2.143325 14 H 4.857593 4.617253 3.434189 2.169047 2.719222 15 S 4.782000 3.848658 2.858983 3.199928 4.329780 16 O 4.746513 4.101693 2.924075 2.536406 3.546482 17 O 6.000615 4.907695 3.925316 4.432946 5.678589 18 H 4.927290 4.215890 2.785953 2.188121 3.450696 19 H 4.056541 2.703579 2.158846 3.447578 4.630228 6 7 8 9 10 6 C 0.000000 7 H 4.931506 0.000000 8 H 2.174781 5.545609 0.000000 9 H 3.431428 3.683348 2.490713 0.000000 10 C 4.237251 1.086430 4.610138 2.685270 0.000000 11 C 3.719512 2.696208 5.313688 4.621380 2.839255 12 H 2.139741 4.937418 4.304449 4.994564 4.632925 13 H 1.087445 6.011833 2.467737 4.306668 5.323086 14 H 4.065902 3.734507 5.922329 5.558569 3.907265 15 S 4.992112 2.526934 5.674760 4.180323 2.247820 16 O 4.517344 2.876985 5.752313 4.759516 2.819261 17 O 6.342633 2.836752 6.846970 5.008644 2.876504 18 H 4.619166 2.125970 6.009599 4.920630 2.675647 19 H 4.869357 1.785571 4.770965 2.457606 1.083581 11 12 13 14 15 11 C 0.000000 12 H 2.692411 0.000000 13 H 4.615652 2.494297 0.000000 14 H 1.086095 2.485838 4.785489 0.000000 15 S 2.999343 4.939426 5.972519 3.704374 0.000000 16 O 1.907502 3.882095 5.421136 2.328665 1.493377 17 O 4.058543 6.284395 7.352378 4.765133 1.433856 18 H 1.086816 3.714019 5.569078 1.822290 3.002701 19 H 3.921061 5.575773 5.931119 4.984084 2.741096 16 17 18 19 16 O 0.000000 17 O 2.634752 0.000000 18 H 2.184792 3.713960 0.000000 19 H 3.686899 3.018766 3.708603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0615384 0.7001888 0.5967777 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5317138720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000094 -0.000061 -0.000018 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.848090330351E-02 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.99D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.03D-06 Max=8.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.81D-07 Max=7.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.82D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000992866 0.001625282 0.000057426 2 6 -0.001330341 0.001098712 0.001626547 3 6 0.002285076 0.001478696 -0.003213953 4 6 0.001038071 -0.003845617 -0.003114533 5 6 -0.002475168 -0.000266688 0.001636761 6 6 0.000153635 -0.001603422 0.000556860 7 1 0.000612337 -0.000490388 0.000598763 8 1 -0.000062084 -0.000006342 0.000011471 9 1 -0.000042321 0.000075278 0.000043345 10 6 -0.010415884 0.004204795 -0.010906697 11 6 -0.017277602 -0.004841669 -0.013980793 12 1 -0.000151070 -0.000052590 0.000061299 13 1 -0.000043465 0.000085810 0.000063892 14 1 -0.001032840 -0.000398636 -0.001214685 15 16 0.010949838 -0.007553478 0.011561095 16 8 0.016279729 0.008480911 0.014705410 17 8 0.000120457 0.001613186 0.001384435 18 1 0.000705500 0.000192862 0.000703736 19 1 -0.000306734 0.000203299 -0.000580380 ------------------------------------------------------------------- Cartesian Forces: Max 0.017277602 RMS 0.005461942 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 = 0.000004019 at pt 69 Maximum DWI gradient std dev = 0.008445472 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 1.07703 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.769711 -1.130745 -0.431959 2 6 0 1.607561 -1.548547 0.151222 3 6 0 0.640314 -0.597096 0.648737 4 6 0 0.933792 0.797184 0.515790 5 6 0 2.164361 1.196517 -0.118899 6 6 0 3.057292 0.266550 -0.572139 7 1 0 -1.173169 -0.490447 1.843475 8 1 0 3.502040 -1.847854 -0.803914 9 1 0 1.382982 -2.608226 0.260543 10 6 0 -0.638725 -1.021002 1.059843 11 6 0 -0.084082 1.739669 0.792074 12 1 0 2.364139 2.262901 -0.225638 13 1 0 3.991665 0.560051 -1.044751 14 1 0 0.032601 2.775626 0.484486 15 16 0 -1.910701 -0.180180 -0.559196 16 8 0 -1.347313 1.214707 -0.473419 17 8 0 -3.205188 -0.641946 -0.145211 18 1 0 -0.795083 1.595650 1.602463 19 1 0 -0.867935 -2.079896 1.095751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365742 0.000000 3 C 2.446838 1.445112 0.000000 4 C 2.825905 2.467657 1.431020 0.000000 5 C 2.424996 2.813960 2.475688 1.441040 0.000000 6 C 1.433452 2.433012 2.842218 2.444262 1.366599 7 H 4.597161 3.422829 2.174280 2.803573 4.223252 8 H 1.090367 2.142643 3.444425 3.915832 3.395118 9 H 2.141385 1.088718 2.178737 3.444378 3.902640 10 C 3.722225 2.479859 1.408775 2.464671 3.763524 11 C 4.228673 3.752961 2.450666 1.414454 2.486038 12 H 3.424017 3.904045 3.451910 2.178058 1.090174 13 H 2.174275 3.400071 3.929178 3.441236 2.145071 14 H 4.857096 4.614113 3.430969 2.174249 2.720673 15 S 4.777659 3.841263 2.853174 3.194053 4.323805 16 O 4.738433 4.093536 2.914194 2.521170 3.529570 17 O 6.001714 4.906359 3.926863 4.431610 5.675623 18 H 4.927460 4.214828 2.788923 2.192582 3.446839 19 H 4.057987 2.702323 2.161790 3.443859 4.626562 6 7 8 9 10 6 C 0.000000 7 H 4.930013 0.000000 8 H 2.173067 5.541552 0.000000 9 H 3.429433 3.677576 2.490310 0.000000 10 C 4.240483 1.086829 4.615540 2.691739 0.000000 11 C 3.728188 2.695360 5.317685 4.619415 2.828539 12 H 2.141481 4.937073 4.304361 4.992686 4.631811 13 H 1.087455 6.010066 2.468955 4.306622 5.326308 14 H 4.069481 3.737374 5.922292 5.555137 3.898217 15 S 4.988055 2.532399 5.669109 4.173216 2.224004 16 O 4.506583 2.881991 5.744974 4.754790 2.802032 17 O 6.342419 2.847266 6.846533 5.008213 2.860519 18 H 4.619112 2.133737 6.009462 4.921107 2.676892 19 H 4.867759 1.782865 4.770666 2.458319 1.084013 11 12 13 14 15 11 C 0.000000 12 H 2.702461 0.000000 13 H 4.623542 2.493890 0.000000 14 H 1.086938 2.490629 4.787643 0.000000 15 S 2.974607 4.934994 5.968386 3.688154 0.000000 16 O 1.863547 3.864580 5.409221 2.293079 1.506809 17 O 4.036322 6.281879 7.351779 4.749694 1.435377 18 H 1.087655 3.710506 5.567150 1.824082 3.011801 19 H 3.910974 5.572455 5.930159 4.976013 2.726744 16 17 18 19 16 O 0.000000 17 O 2.646995 0.000000 18 H 2.181596 3.724219 0.000000 19 H 3.680558 3.011717 3.711025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0724043 0.7021516 0.5976976 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7792483133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000057 -0.000053 0.000003 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119704178990E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.54D-05 Max=3.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.34D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.09D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001479219 0.002264012 0.000019301 2 6 -0.001835910 0.001479682 0.002308921 3 6 0.003190351 0.001657105 -0.004484518 4 6 0.001564646 -0.004964535 -0.004371994 5 6 -0.003288959 -0.000303582 0.002418828 6 6 0.000271292 -0.002349498 0.000745419 7 1 0.000864780 -0.000679433 0.000866356 8 1 -0.000093719 -0.000016608 -0.000000896 9 1 -0.000053981 0.000097495 0.000044487 10 6 -0.014154794 0.005765887 -0.014566055 11 6 -0.023971520 -0.006741962 -0.019366099 12 1 -0.000196848 -0.000071176 0.000076708 13 1 -0.000068074 0.000118829 0.000062647 14 1 -0.001304504 -0.000510617 -0.001516892 15 16 0.014500241 -0.011133718 0.015359455 16 8 0.022580022 0.012817283 0.020235814 17 8 -0.000072313 0.001979044 0.001948265 18 1 0.000988503 0.000323324 0.000977327 19 1 -0.000398433 0.000268469 -0.000757075 ------------------------------------------------------------------- Cartesian Forces: Max 0.023971520 RMS 0.007529943 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 = 0.000001649 at pt 25 Maximum DWI gradient std dev = 0.005540209 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.34635 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.770908 -1.128943 -0.431951 2 6 0 1.606116 -1.547403 0.153063 3 6 0 0.642865 -0.595858 0.645148 4 6 0 0.935069 0.793299 0.512282 5 6 0 2.161796 1.196304 -0.116935 6 6 0 3.057523 0.264649 -0.571548 7 1 0 -1.165369 -0.496482 1.852325 8 1 0 3.501169 -1.848079 -0.803992 9 1 0 1.382526 -2.607355 0.260900 10 6 0 -0.649838 -1.016511 1.048435 11 6 0 -0.103032 1.734354 0.776629 12 1 0 2.362375 2.262278 -0.224958 13 1 0 3.990961 0.561166 -1.044230 14 1 0 0.020776 2.771012 0.470729 15 16 0 -1.906451 -0.183572 -0.554697 16 8 0 -1.333891 1.222588 -0.461410 17 8 0 -3.205284 -0.640817 -0.144041 18 1 0 -0.786777 1.598696 1.612823 19 1 0 -0.871634 -2.077406 1.088751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368974 0.000000 3 C 2.443949 1.440637 0.000000 4 C 2.820797 2.461346 1.425760 0.000000 5 C 2.424258 2.812402 2.469770 1.436380 0.000000 6 C 1.429592 2.432113 2.837497 2.441100 1.370029 7 H 4.594802 3.416585 2.176434 2.805545 4.220608 8 H 1.090344 2.144198 3.440633 3.910796 3.396209 9 H 2.143210 1.088632 2.177352 3.439165 3.901005 10 C 3.729034 2.484526 1.417982 2.464711 3.762967 11 C 4.233044 3.752325 2.450212 1.425874 2.493471 12 H 3.422006 3.902370 3.447135 2.176839 1.090047 13 H 2.172529 3.401038 3.924595 3.437309 2.146887 14 H 4.856718 4.611173 3.428299 2.179222 2.721952 15 S 4.773519 3.833939 2.847564 3.188566 4.318139 16 O 4.730744 4.085837 2.904958 2.506102 3.512717 17 O 6.003002 4.905073 3.928498 4.430572 5.672856 18 H 4.927296 4.213641 2.792193 2.196499 3.442102 19 H 4.059585 2.701048 2.164596 3.440558 4.623046 6 7 8 9 10 6 C 0.000000 7 H 4.928214 0.000000 8 H 2.171283 5.537094 0.000000 9 H 3.427388 3.671537 2.489807 0.000000 10 C 4.243847 1.087401 4.621023 2.698426 0.000000 11 C 3.737207 2.694867 5.321884 4.617715 2.817824 12 H 2.143333 4.936683 4.304319 4.990940 4.630920 13 H 1.087501 6.008027 2.470238 4.306602 5.329665 14 H 4.073086 3.740623 5.922335 5.552047 3.889575 15 S 4.984197 2.537888 5.663487 4.166208 2.200658 16 O 4.496031 2.887382 5.737958 4.750696 2.785880 17 O 6.342348 2.857896 6.846132 5.007919 2.844899 18 H 4.618420 2.142536 6.008971 4.921833 2.678916 19 H 4.866219 1.780069 4.770374 2.459151 1.084581 11 12 13 14 15 11 C 0.000000 12 H 2.712953 0.000000 13 H 4.631703 2.493447 0.000000 14 H 1.087917 2.495171 4.789665 0.000000 15 S 2.950116 4.930901 5.964373 3.673590 0.000000 16 O 1.819247 3.846979 5.397333 2.258678 1.521122 17 O 4.014105 6.279597 7.351262 4.735608 1.436899 18 H 1.088637 3.706068 5.564457 1.825060 3.021306 19 H 3.900985 5.569336 5.929292 4.968451 2.712633 16 17 18 19 16 O 0.000000 17 O 2.659908 0.000000 18 H 2.177897 3.735126 0.000000 19 H 3.675138 3.004911 3.714240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0827431 0.7040452 0.5985435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0172214855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000033 -0.000046 0.000005 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.165342065229E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.88D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.65D-06 Max=6.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.68D-08 Max=4.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001950777 0.002802363 0.000011236 2 6 -0.002273573 0.001760753 0.002939467 3 6 0.003771163 0.001479197 -0.005700949 4 6 0.001872631 -0.005600290 -0.005630958 5 6 -0.003966238 -0.000280234 0.003169600 6 6 0.000384520 -0.003012953 0.000956441 7 1 0.001081731 -0.000849877 0.001050201 8 1 -0.000123132 -0.000028978 -0.000013441 9 1 -0.000056650 0.000109998 0.000041968 10 6 -0.017390481 0.007152459 -0.017795649 11 6 -0.030064702 -0.008615910 -0.024398111 12 1 -0.000234554 -0.000083505 0.000088997 13 1 -0.000094529 0.000151253 0.000057313 14 1 -0.001514576 -0.000599105 -0.001734399 15 16 0.017833884 -0.014702761 0.018885465 16 8 0.028318091 0.017150722 0.025385284 17 8 -0.000245528 0.002372334 0.002491038 18 1 0.001254589 0.000466822 0.001142337 19 1 -0.000503425 0.000327710 -0.000945842 ------------------------------------------------------------------- Cartesian Forces: Max 0.030064702 RMS 0.009440587 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 = 0.000004923 at pt 27 Maximum DWI gradient std dev = 0.004473402 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 1.61568 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772163 -1.127177 -0.431936 2 6 0 1.604685 -1.546326 0.154932 3 6 0 0.645196 -0.595038 0.641490 4 6 0 0.936219 0.789864 0.508651 5 6 0 2.159316 1.196160 -0.114891 6 6 0 3.057775 0.262728 -0.570926 7 1 0 -1.157570 -0.502586 1.860485 8 1 0 3.500259 -1.848347 -0.804130 9 1 0 1.382167 -2.606593 0.261178 10 6 0 -0.660741 -1.012052 1.037253 11 6 0 -0.122012 1.728887 0.761076 12 1 0 2.360685 2.261706 -0.224313 13 1 0 3.990206 0.562310 -1.043839 14 1 0 0.009737 2.766642 0.458123 15 16 0 -1.902222 -0.187136 -0.550229 16 8 0 -1.320465 1.230933 -0.449345 17 8 0 -3.205419 -0.639689 -0.142846 18 1 0 -0.778077 1.602243 1.622006 19 1 0 -0.875498 -2.074960 1.081569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372262 0.000000 3 C 2.441189 1.436073 0.000000 4 C 2.816104 2.455554 1.421370 0.000000 5 C 2.423633 2.810987 2.464359 1.431730 0.000000 6 C 1.425738 2.431259 2.833064 2.438106 1.373496 7 H 4.592179 3.410037 2.178178 2.807460 4.217770 8 H 1.090293 2.145744 3.436857 3.906130 3.397381 9 H 2.145033 1.088563 2.175803 3.434536 3.899529 10 C 3.735853 2.489195 1.426885 2.465076 3.762494 11 C 4.237527 3.751788 2.450211 1.437128 2.501115 12 H 3.420081 3.900829 3.442892 2.175468 1.089913 13 H 2.170811 3.402074 3.920316 3.433488 2.148689 14 H 4.856442 4.608413 3.426124 2.183707 2.723133 15 S 4.769439 3.826623 2.841816 3.183159 4.312670 16 O 4.723409 4.078580 2.896189 2.490968 3.495990 17 O 6.004390 4.903852 3.929938 4.429586 5.670230 18 H 4.926724 4.212284 2.795560 2.199620 3.436567 19 H 4.061332 2.699892 2.167106 3.437698 4.619723 6 7 8 9 10 6 C 0.000000 7 H 4.926114 0.000000 8 H 2.169519 5.532325 0.000000 9 H 3.425356 3.665365 2.489203 0.000000 10 C 4.247196 1.088166 4.626446 2.705241 0.000000 11 C 3.746319 2.694540 5.326098 4.616151 2.807000 12 H 2.145225 4.936173 4.304341 4.989343 4.630125 13 H 1.087576 6.005721 2.471593 4.306609 5.332998 14 H 4.076649 3.743938 5.922428 5.549235 3.881167 15 S 4.980399 2.542746 5.657817 4.159251 2.177581 16 O 4.485665 2.892565 5.731249 4.747175 2.770594 17 O 6.342335 2.868068 6.845748 5.007784 2.829606 18 H 4.617035 2.152020 6.008066 4.922683 2.681462 19 H 4.864788 1.777255 4.770164 2.460230 1.085292 11 12 13 14 15 11 C 0.000000 12 H 2.723724 0.000000 13 H 4.639931 2.492972 0.000000 14 H 1.089070 2.499527 4.791566 0.000000 15 S 2.925716 4.927010 5.960371 3.660213 0.000000 16 O 1.774645 3.829360 5.385508 2.225159 1.536079 17 O 3.991820 6.277440 7.350755 4.722445 1.438433 18 H 1.089798 3.700758 5.560998 1.825130 3.030542 19 H 3.890978 5.566407 5.928543 4.961193 2.698297 16 17 18 19 16 O 0.000000 17 O 2.673242 0.000000 18 H 2.173143 3.746058 0.000000 19 H 3.670235 2.997954 3.717981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0927331 0.7059114 0.5993399 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2531568107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000022 -0.000039 -0.000008 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.220069384903E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.77D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.30D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.22D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.86D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.22D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002315813 0.003130214 0.000068364 2 6 -0.002548870 0.001882899 0.003413211 3 6 0.003801593 0.000971392 -0.006722249 4 6 0.001760877 -0.005620600 -0.006751077 5 6 -0.004400005 -0.000209177 0.003766528 6 6 0.000463151 -0.003443529 0.001191565 7 1 0.001217834 -0.000971952 0.001103100 8 1 -0.000144920 -0.000041350 -0.000021357 9 1 -0.000047724 0.000110196 0.000040023 10 6 -0.019673583 0.008209555 -0.020312731 11 6 -0.034642110 -0.010277548 -0.028441040 12 1 -0.000259874 -0.000087258 0.000100590 13 1 -0.000118868 0.000179815 0.000053187 14 1 -0.001643418 -0.000656798 -0.001852607 15 16 0.020764039 -0.017763476 0.021903047 16 8 0.032647166 0.020790450 0.029499668 17 8 -0.000319672 0.002826863 0.002950992 18 1 0.001450030 0.000592576 0.001152176 19 1 -0.000621458 0.000377728 -0.001141390 ------------------------------------------------------------------- Cartesian Forces: Max 0.034642110 RMS 0.010949631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006885 at pt 28 Maximum DWI gradient std dev = 0.003731782 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 1.88502 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.773440 -1.125489 -0.431873 2 6 0 1.603306 -1.545341 0.156802 3 6 0 0.647143 -0.594640 0.637747 4 6 0 0.937070 0.786937 0.504869 5 6 0 2.156938 1.196078 -0.112803 6 6 0 3.058030 0.260858 -0.570241 7 1 0 -1.150017 -0.508650 1.867650 8 1 0 3.499338 -1.848651 -0.804277 9 1 0 1.381935 -2.605952 0.261427 10 6 0 -0.671409 -1.007608 1.026140 11 6 0 -0.140898 1.723214 0.745390 12 1 0 2.359053 2.261196 -0.223658 13 1 0 3.989403 0.563495 -1.043504 14 1 0 -0.000672 2.762452 0.446430 15 16 0 -1.897910 -0.190854 -0.545696 16 8 0 -1.307105 1.239624 -0.437201 17 8 0 -3.205540 -0.638487 -0.141616 18 1 0 -0.769264 1.606124 1.629728 19 1 0 -0.879718 -2.072505 1.073923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375510 0.000000 3 C 2.438653 1.431569 0.000000 4 C 2.811959 2.450417 1.417910 0.000000 5 C 2.423129 2.809729 2.459569 1.427233 0.000000 6 C 1.422004 2.430467 2.829043 2.435383 1.376900 7 H 4.589315 3.403309 2.179413 2.809208 4.214765 8 H 1.090218 2.147233 3.433219 3.901975 3.398610 9 H 2.146793 1.088507 2.174147 3.430578 3.898219 10 C 3.742551 2.493839 1.435260 2.465628 3.762044 11 C 4.241983 3.751284 2.450518 1.447922 2.508868 12 H 3.418290 3.899440 3.439252 2.173988 1.089778 13 H 2.169176 3.403143 3.916450 3.429886 2.150416 14 H 4.856254 4.605834 3.424373 2.187563 2.724252 15 S 4.765292 3.819247 2.835643 3.177558 4.307292 16 O 4.716423 4.071777 2.887754 2.475630 3.479472 17 O 6.005800 4.902697 3.930966 4.428431 5.667683 18 H 4.925714 4.210740 2.798856 2.201806 3.430337 19 H 4.063228 2.698966 2.169248 3.435251 4.616626 6 7 8 9 10 6 C 0.000000 7 H 4.923730 0.000000 8 H 2.167846 5.527323 0.000000 9 H 3.423385 3.659154 2.488499 0.000000 10 C 4.250430 1.089111 4.631729 2.712142 0.000000 11 C 3.755330 2.694254 5.330197 4.614642 2.796006 12 H 2.147101 4.935503 4.304441 4.987905 4.629338 13 H 1.087668 6.003161 2.473023 4.306638 5.336193 14 H 4.080104 3.747128 5.922551 5.546674 3.872893 15 S 4.976543 2.546483 5.652030 4.152292 2.154543 16 O 4.475498 2.897150 5.724866 4.744205 2.755998 17 O 6.342306 2.877357 6.845364 5.007823 2.814556 18 H 4.614952 2.161909 6.006731 4.923565 2.684304 19 H 4.863508 1.774459 4.770103 2.461664 1.086131 11 12 13 14 15 11 C 0.000000 12 H 2.734635 0.000000 13 H 4.648061 2.492464 0.000000 14 H 1.090438 2.503712 4.793330 0.000000 15 S 2.901319 4.923209 5.956282 3.647718 0.000000 16 O 1.729861 3.811814 5.373802 2.192391 1.551480 17 O 3.969439 6.275316 7.350195 4.709922 1.439984 18 H 1.091150 3.694661 5.556811 1.824286 3.038987 19 H 3.880885 5.563660 5.927928 4.954117 2.683372 16 17 18 19 16 O 0.000000 17 O 2.686769 0.000000 18 H 2.166977 3.756512 0.000000 19 H 3.665563 2.990550 3.722020 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1025292 0.7077847 0.6001071 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4929570113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000019 -0.000033 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.281197456388E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.44D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.64D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.21D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.11D-07 Max=5.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.23D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002526840 0.003214313 0.000205209 2 6 -0.002630373 0.001833471 0.003681172 3 6 0.003269992 0.000283917 -0.007498957 4 6 0.001200439 -0.005132294 -0.007654599 5 6 -0.004567523 -0.000111847 0.004147764 6 6 0.000492290 -0.003580745 0.001447585 7 1 0.001255845 -0.001034442 0.001025479 8 1 -0.000155799 -0.000051541 -0.000021346 9 1 -0.000027836 0.000098751 0.000042493 10 6 -0.020875040 0.008866406 -0.022028420 11 6 -0.037191632 -0.011522913 -0.031062151 12 1 -0.000271490 -0.000082905 0.000114261 13 1 -0.000137945 0.000202207 0.000054640 14 1 -0.001680698 -0.000678414 -0.001871824 15 16 0.023191298 -0.020051933 0.024300489 16 8 0.035050851 0.023299222 0.032132729 17 8 -0.000249775 0.003354748 0.003298742 18 1 0.001545115 0.000679155 0.001016402 19 1 -0.000744560 0.000414845 -0.001329668 ------------------------------------------------------------------- Cartesian Forces: Max 0.037191632 RMS 0.011921756 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 = 0.000007642 at pt 19 Maximum DWI gradient std dev = 0.003126939 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.15436 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774718 -1.123903 -0.431725 2 6 0 1.602001 -1.544469 0.158659 3 6 0 0.648602 -0.594628 0.633868 4 6 0 0.937501 0.784504 0.500890 5 6 0 2.154659 1.196051 -0.110689 6 6 0 3.058272 0.259087 -0.569460 7 1 0 -1.142882 -0.514625 1.873635 8 1 0 3.498431 -1.848985 -0.804386 9 1 0 1.381855 -2.605441 0.261698 10 6 0 -0.681875 -1.003160 1.014933 11 6 0 -0.159557 1.717341 0.729596 12 1 0 2.357469 2.260753 -0.222942 13 1 0 3.988555 0.564733 -1.043158 14 1 0 -0.010501 2.758434 0.435503 15 16 0 -1.893413 -0.194733 -0.541007 16 8 0 -1.293917 1.248570 -0.425001 17 8 0 -3.205600 -0.637135 -0.140341 18 1 0 -0.760562 1.610208 1.635847 19 1 0 -0.884442 -2.070003 1.065600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378657 0.000000 3 C 2.436389 1.427233 0.000000 4 C 2.808408 2.445976 1.415327 0.000000 5 C 2.422752 2.808635 2.455423 1.422980 0.000000 6 C 1.418463 2.429752 2.825480 2.432978 1.380177 7 H 4.586229 3.396484 2.180100 2.810722 4.211618 8 H 1.090128 2.148635 3.429798 3.898381 3.399880 9 H 2.148455 1.088459 2.172450 3.427301 3.897081 10 C 3.749058 2.498462 1.443010 2.466245 3.761579 11 C 4.246329 3.750795 2.451017 1.458091 2.516628 12 H 3.416664 3.898214 3.436212 2.172453 1.089644 13 H 2.167658 3.404223 3.913032 3.426560 2.152031 14 H 4.856138 4.603453 3.422979 2.190750 2.725304 15 S 4.760961 3.811724 2.828795 3.171519 4.301899 16 O 4.709827 4.065473 2.879577 2.460053 3.463268 17 O 6.007167 4.901600 3.931421 4.426909 5.665141 18 H 4.924269 4.209011 2.801964 2.203028 3.423511 19 H 4.065285 2.698357 2.171025 3.433159 4.613772 6 7 8 9 10 6 C 0.000000 7 H 4.921081 0.000000 8 H 2.166310 5.522146 0.000000 9 H 3.421508 3.652964 2.487701 0.000000 10 C 4.253501 1.090213 4.636842 2.719126 0.000000 11 C 3.764104 2.693961 5.334104 4.613169 2.784845 12 H 2.148923 4.934655 4.304628 4.986637 4.628507 13 H 1.087766 6.000362 2.474524 4.306685 5.339189 14 H 4.083388 3.750123 5.922689 5.544368 3.864721 15 S 4.972519 2.548749 5.646052 4.145266 2.131273 16 O 4.465591 2.900931 5.718862 4.741805 2.741951 17 O 6.342196 2.885466 6.844967 5.008054 2.799611 18 H 4.612201 2.172010 6.004979 4.924422 2.687270 19 H 4.862415 1.771697 4.770249 2.463545 1.087085 11 12 13 14 15 11 C 0.000000 12 H 2.745550 0.000000 13 H 4.655964 2.491924 0.000000 14 H 1.092054 2.507692 4.794915 0.000000 15 S 2.876928 4.919408 5.952016 3.635949 0.000000 16 O 1.685115 3.794465 5.362300 2.160396 1.567156 17 O 3.946989 6.273142 7.349519 4.697886 1.441557 18 H 1.092692 3.687875 5.551954 1.822591 3.046285 19 H 3.870702 5.561095 5.927461 4.947180 2.667554 16 17 18 19 16 O 0.000000 17 O 2.700267 0.000000 18 H 2.159246 3.766112 0.000000 19 H 3.660941 2.982479 3.726188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1122573 0.7096934 0.6008615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7408517818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000022 -0.000028 -0.000058 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.345579275568E-01 A.U. after 17 cycles NFock= 16 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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.15D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=4.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.25D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002578393 0.003081371 0.000418691 2 6 -0.002540484 0.001635301 0.003743569 3 6 0.002308324 -0.000413097 -0.008051618 4 6 0.000299128 -0.004354257 -0.008320503 5 6 -0.004507053 -0.000008904 0.004306001 6 6 0.000470850 -0.003441288 0.001717705 7 1 0.001202060 -0.001041561 0.000847340 8 1 -0.000154608 -0.000057737 -0.000011631 9 1 0.000000175 0.000078361 0.000051933 10 6 -0.021088239 0.009112004 -0.022972651 11 6 -0.037533996 -0.012148567 -0.032002884 12 1 -0.000270264 -0.000072517 0.000132201 13 1 -0.000149807 0.000217144 0.000064383 14 1 -0.001623934 -0.000659604 -0.001800437 15 16 0.025066590 -0.021516372 0.026033410 16 8 0.035294959 0.024487653 0.033022245 17 8 -0.000027785 0.003948533 0.003534844 18 1 0.001535919 0.000717869 0.000781366 19 1 -0.000860228 0.000435668 -0.001493965 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533996 RMS 0.012309868 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 = 0.000007785 at pt 19 Maximum DWI gradient std dev = 0.002786657 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.42369 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.775984 -1.122430 -0.431455 2 6 0 1.600777 -1.543724 0.160498 3 6 0 0.649500 -0.594949 0.629765 4 6 0 0.937425 0.782503 0.496643 5 6 0 2.152459 1.196072 -0.108550 6 6 0 3.058492 0.257447 -0.568542 7 1 0 -1.136282 -0.520516 1.878331 8 1 0 3.497565 -1.849337 -0.804404 9 1 0 1.381953 -2.605069 0.262051 10 6 0 -0.692225 -0.998687 1.003440 11 6 0 -0.177837 1.711338 0.713783 12 1 0 2.355922 2.260381 -0.222102 13 1 0 3.987666 0.566037 -1.042728 14 1 0 -0.019726 2.754627 0.425256 15 16 0 -1.888622 -0.198811 -0.536060 16 8 0 -1.281052 1.257705 -0.412815 17 8 0 -3.205551 -0.635552 -0.138997 18 1 0 -0.752130 1.614397 1.640343 19 1 0 -0.889796 -2.067434 1.056409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381669 0.000000 3 C 2.434411 1.423135 0.000000 4 C 2.805430 2.442205 1.413506 0.000000 5 C 2.422499 2.807708 2.451888 1.419016 0.000000 6 C 1.415155 2.429125 2.822368 2.430890 1.383295 7 H 4.582929 3.389601 2.180247 2.811971 4.208348 8 H 1.090029 2.149940 3.426631 3.895334 3.401182 9 H 2.149997 1.088416 2.170779 3.424658 3.896113 10 C 3.755357 2.503093 1.450126 2.466828 3.761080 11 C 4.250514 3.750336 2.451634 1.467546 2.524284 12 H 3.415215 3.897159 3.433725 2.170911 1.089516 13 H 2.166276 3.405303 3.910048 3.423521 2.153513 14 H 4.856080 4.601298 3.421892 2.193286 2.726248 15 S 4.756318 3.803930 2.821017 3.164805 4.296370 16 O 4.703714 4.059757 2.871642 2.444293 3.447516 17 O 6.008439 4.900536 3.931165 4.424835 5.662512 18 H 4.922414 4.207118 2.804826 2.203336 3.416176 19 H 4.067519 2.698125 2.172479 3.431357 4.611173 6 7 8 9 10 6 C 0.000000 7 H 4.918185 0.000000 8 H 2.164937 5.516826 0.000000 9 H 3.419746 3.646811 2.486819 0.000000 10 C 4.256392 1.091453 4.641793 2.726231 0.000000 11 C 3.772529 2.693690 5.337778 4.611765 2.773578 12 H 2.150667 4.933630 4.304905 4.985541 4.627600 13 H 1.087863 5.997336 2.476091 4.306750 5.341961 14 H 4.086436 3.752957 5.922827 5.542353 3.856672 15 S 4.968215 2.549273 5.639792 4.138081 2.107421 16 O 4.456052 2.903856 5.713337 4.740048 2.728333 17 O 6.341938 2.892182 6.844545 5.008495 2.784570 18 H 4.608831 2.182217 6.002845 4.925230 2.690250 19 H 4.861533 1.768973 4.770652 2.465948 1.088144 11 12 13 14 15 11 C 0.000000 12 H 2.756314 0.000000 13 H 4.663525 2.491349 0.000000 14 H 1.093937 2.511385 4.796259 0.000000 15 S 2.852641 4.915522 5.947476 3.624872 0.000000 16 O 1.640758 3.777474 5.351129 2.129338 1.582962 17 O 3.924560 6.270831 7.348668 4.686275 1.443157 18 H 1.094406 3.680487 5.546494 1.820158 3.052224 19 H 3.860491 5.558710 5.927156 4.940409 2.650540 16 17 18 19 16 O 0.000000 17 O 2.713502 0.000000 18 H 2.149987 3.774599 0.000000 19 H 3.656261 2.973550 3.730390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1220203 0.7116642 0.6016164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9997327643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 -0.000010 -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) = -0.409975893821E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.22D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.63D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.74D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002487178 0.002784076 0.000697713 2 6 -0.002326047 0.001327411 0.003624412 3 6 0.001090235 -0.000994628 -0.008428657 4 6 -0.000777479 -0.003498820 -0.008753907 5 6 -0.004276469 0.000082783 0.004260838 6 6 0.000404976 -0.003080083 0.001993511 7 1 0.001074920 -0.001005364 0.000607331 8 1 -0.000141400 -0.000058692 0.000008808 9 1 0.000032508 0.000052334 0.000069665 10 6 -0.020483072 0.008961966 -0.023209101 11 6 -0.035665668 -0.011973174 -0.031109394 12 1 -0.000257915 -0.000058470 0.000155858 13 1 -0.000153388 0.000224001 0.000083850 14 1 -0.001476494 -0.000597909 -0.001649420 15 16 0.026351813 -0.022221654 0.027064508 16 8 0.033305712 0.024319403 0.032019248 17 8 0.000329531 0.004590215 0.003677986 18 1 0.001436029 0.000709679 0.000505814 19 1 -0.000954971 0.000436927 -0.001619062 ------------------------------------------------------------------- Cartesian Forces: Max 0.035665668 RMS 0.012114315 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= -0.0011307814 Current lowest Hessian eigenvalue = 0.0002103774 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007745 at pt 29 Maximum DWI gradient std dev = 0.002574883 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.69302 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777233 -1.121071 -0.431010 2 6 0 1.599625 -1.543123 0.162326 3 6 0 0.649767 -0.595555 0.625295 4 6 0 0.936764 0.780848 0.492015 5 6 0 2.150305 1.196135 -0.106377 6 6 0 3.058677 0.255959 -0.567433 7 1 0 -1.130300 -0.526392 1.881656 8 1 0 3.496770 -1.849692 -0.804259 9 1 0 1.382258 -2.604848 0.262559 10 6 0 -0.702603 -0.994161 0.991411 11 6 0 -0.195522 1.705348 0.698118 12 1 0 2.354401 2.260081 -0.221051 13 1 0 3.986741 0.567425 -1.042124 14 1 0 -0.028246 2.751118 0.415656 15 16 0 -1.883396 -0.203168 -0.530732 16 8 0 -1.268737 1.266982 -0.400774 17 8 0 -3.205337 -0.633631 -0.137542 18 1 0 -0.744058 1.618636 1.643298 19 1 0 -0.895914 -2.064789 1.046119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384534 0.000000 3 C 2.432706 1.419316 0.000000 4 C 2.802962 2.439041 1.412309 0.000000 5 C 2.422369 2.806953 2.448900 1.415351 0.000000 6 C 1.412102 2.428595 2.819668 2.429085 1.386234 7 H 4.579397 3.382651 2.179877 2.812958 4.204967 8 H 1.089925 2.151146 3.423728 3.892775 3.402510 9 H 2.151415 1.088373 2.169189 3.422580 3.895316 10 C 3.761469 2.507787 1.456651 2.467302 3.760535 11 C 4.254509 3.749959 2.452340 1.476228 2.531682 12 H 3.413950 3.896283 3.431725 2.169398 1.089397 13 H 2.165038 3.406381 3.907456 3.420745 2.154855 14 H 4.856068 4.599417 3.421092 2.195230 2.727008 15 S 4.751205 3.795687 2.811988 3.157150 4.290556 16 O 4.698254 4.054784 2.864004 2.428504 3.432425 17 O 6.009565 4.899465 3.930038 4.422001 5.659675 18 H 4.920187 4.205098 2.807440 2.202840 3.408402 19 H 4.069953 2.698322 2.173677 3.429780 4.608831 6 7 8 9 10 6 C 0.000000 7 H 4.915042 0.000000 8 H 2.163741 5.511355 0.000000 9 H 3.418111 3.640659 2.485865 0.000000 10 C 4.259111 1.092826 4.646622 2.733529 0.000000 11 C 3.780497 2.693555 5.341205 4.610520 2.762337 12 H 2.152322 4.932438 4.305273 4.984624 4.626600 13 H 1.087955 5.994083 2.477722 4.306837 5.344508 14 H 4.089178 3.755762 5.922954 5.540698 3.848814 15 S 4.963489 2.547791 5.633120 4.130602 2.082512 16 O 4.447073 2.906001 5.708460 4.739078 2.715042 17 O 6.341455 2.897316 6.844090 5.009173 2.769150 18 H 4.604890 2.192520 6.000371 4.926000 2.693211 19 H 4.860886 1.766274 4.771356 2.468947 1.089315 11 12 13 14 15 11 C 0.000000 12 H 2.766714 0.000000 13 H 4.670614 2.490739 0.000000 14 H 1.096084 2.514660 4.797266 0.000000 15 S 2.828678 4.911457 5.942545 3.614559 0.000000 16 O 1.597347 3.761073 5.340483 2.099532 1.598761 17 O 3.902325 6.268272 7.347571 4.675089 1.444793 18 H 1.096256 3.672560 5.540487 1.817143 3.056708 19 H 3.850402 5.556507 5.927025 4.933892 2.631960 16 17 18 19 16 O 0.000000 17 O 2.726177 0.000000 18 H 2.139434 3.781797 0.000000 19 H 3.651465 2.963563 3.734609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1319057 0.7137268 0.6023838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2713954793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000036 -0.000018 -0.000117 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.471237909447E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.74D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.75D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.77D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.63D-08 Max=3.92D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.50D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002276665 0.002377300 0.001029819 2 6 -0.002037926 0.000951124 0.003351383 3 6 -0.000227060 -0.001395502 -0.008676912 4 6 -0.001860751 -0.002716945 -0.008959784 5 6 -0.003925869 0.000149903 0.004036562 6 6 0.000303974 -0.002561206 0.002265130 7 1 0.000896316 -0.000939991 0.000341616 8 1 -0.000116642 -0.000053643 0.000041087 9 1 0.000065182 0.000023847 0.000096038 10 6 -0.019210862 0.008432861 -0.022779775 11 6 -0.031673012 -0.010862406 -0.028306849 12 1 -0.000236099 -0.000042804 0.000186046 13 1 -0.000147828 0.000222330 0.000113829 14 1 -0.001246449 -0.000493348 -0.001430244 15 16 0.026991848 -0.022266025 0.027323534 16 8 0.029104660 0.022840659 0.029059891 17 8 0.000791479 0.005257326 0.003755252 18 1 0.001267833 0.000661140 0.000245303 19 1 -0.001015458 0.000415380 -0.001691927 ------------------------------------------------------------------- Cartesian Forces: Max 0.031673012 RMS 0.011363379 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 = 0.000007646 at pt 29 Maximum DWI gradient std dev = 0.002598533 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 = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 2.96232 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778466 -1.119821 -0.430310 2 6 0 1.598527 -1.542684 0.164154 3 6 0 0.649294 -0.596408 0.620225 4 6 0 0.935429 0.779435 0.486833 5 6 0 2.148150 1.196234 -0.104145 6 6 0 3.058817 0.254642 -0.566050 7 1 0 -1.125007 -0.532399 1.883505 8 1 0 3.496098 -1.850027 -0.803826 9 1 0 1.382810 -2.604800 0.263335 10 6 0 -0.713206 -0.989555 0.978508 11 6 0 -0.212262 1.699624 0.682902 12 1 0 2.352891 2.259855 -0.219652 13 1 0 3.985790 0.568922 -1.041210 14 1 0 -0.035865 2.748059 0.406732 15 16 0 -1.877536 -0.207946 -0.524859 16 8 0 -1.257354 1.276366 -0.389111 17 8 0 -3.204885 -0.631209 -0.135902 18 1 0 -0.736377 1.622904 1.644885 19 1 0 -0.902959 -2.062084 1.034411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387248 0.000000 3 C 2.431247 1.415798 0.000000 4 C 2.800913 2.436403 1.411599 0.000000 5 C 2.422353 2.806376 2.446395 1.411973 0.000000 6 C 1.409315 2.428173 2.817327 2.427497 1.388980 7 H 4.575577 3.375571 2.179018 2.813717 4.201486 8 H 1.089821 2.152259 3.421078 3.890617 3.403855 9 H 2.152710 1.088329 2.167730 3.420987 3.894695 10 C 3.767428 2.512615 1.462647 2.467603 3.759942 11 C 4.258282 3.749749 2.453155 1.484044 2.538581 12 H 3.412873 3.895597 3.430142 2.167939 1.089288 13 H 2.163951 3.407464 3.905198 3.418177 2.156046 14 H 4.856089 4.597887 3.420597 2.196659 2.727467 15 S 4.745399 3.786724 2.801248 3.148208 4.284258 16 O 4.693747 4.050828 2.856808 2.412989 3.418346 17 O 6.010483 4.898325 3.927803 4.418135 5.656460 18 H 4.917632 4.203010 2.809869 2.201695 3.400243 19 H 4.072612 2.698992 2.174683 3.428374 4.606758 6 7 8 9 10 6 C 0.000000 7 H 4.911632 0.000000 8 H 2.162727 5.505679 0.000000 9 H 3.416619 3.634411 2.484854 0.000000 10 C 4.261670 1.094345 4.651383 2.741126 0.000000 11 C 3.787850 2.693785 5.344373 4.609594 2.751364 12 H 2.153880 4.931098 4.305730 4.983894 4.625494 13 H 1.088039 5.990586 2.479409 4.306954 5.346838 14 H 4.091514 3.758789 5.923058 5.539522 3.841286 15 S 4.958151 2.543970 5.625850 4.122622 2.055891 16 O 4.438982 2.907565 5.704528 4.739157 2.702014 17 O 6.340640 2.900631 6.843596 5.010129 2.752959 18 H 4.600420 2.203022 5.997607 4.926776 2.696208 19 H 4.860490 1.763576 4.772399 2.472619 1.090619 11 12 13 14 15 11 C 0.000000 12 H 2.776414 0.000000 13 H 4.677039 2.490095 0.000000 14 H 1.098455 2.517311 4.797800 0.000000 15 S 2.805467 4.907107 5.937065 3.605216 0.000000 16 O 1.555820 3.745642 5.330692 2.071541 1.614384 17 O 3.880594 6.265311 7.346135 4.664396 1.446476 18 H 1.098177 3.664121 5.533972 1.813757 3.059746 19 H 3.840711 5.554493 5.927080 4.927810 2.611312 16 17 18 19 16 O 0.000000 17 O 2.737852 0.000000 18 H 2.128062 3.787580 0.000000 19 H 3.646541 2.952270 3.738926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1419814 0.7159191 0.6031756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5562698282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000043 -0.000012 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.526468720880E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.68D-07 Max=4.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.24D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.42D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001970058 0.001909210 0.001403415 2 6 -0.001723066 0.000544733 0.002944995 3 6 -0.001513223 -0.001597231 -0.008826306 4 6 -0.002801704 -0.002090500 -0.008927160 5 6 -0.003487380 0.000182433 0.003651268 6 6 0.000180269 -0.001947302 0.002519496 7 1 0.000688342 -0.000859148 0.000081222 8 1 -0.000080656 -0.000042352 0.000087036 9 1 0.000094183 -0.000004253 0.000130388 10 6 -0.017363484 0.007524514 -0.021671657 11 6 -0.025767623 -0.008772028 -0.023659758 12 1 -0.000205855 -0.000027129 0.000222782 13 1 -0.000131886 0.000211399 0.000154877 14 1 -0.000948167 -0.000351208 -0.001155599 15 16 0.026891305 -0.021725876 0.026678287 16 8 0.022851548 0.020172250 0.024224990 17 8 0.001318192 0.005923559 0.003797048 18 1 0.001056909 0.000581853 0.000044572 19 1 -0.001027761 0.000367074 -0.001699896 ------------------------------------------------------------------- Cartesian Forces: Max 0.026891305 RMS 0.010125263 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 = 0.000007345 at pt 29 Maximum DWI gradient std dev = 0.002958232 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 3.23153 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779684 -1.118678 -0.429219 2 6 0 1.597447 -1.542446 0.165986 3 6 0 0.647897 -0.597491 0.614183 4 6 0 0.933291 0.778149 0.480843 5 6 0 2.145940 1.196359 -0.101835 6 6 0 3.058893 0.253526 -0.564257 7 1 0 -1.120505 -0.538795 1.883699 8 1 0 3.495644 -1.850305 -0.802874 9 1 0 1.383666 -2.604961 0.264555 10 6 0 -0.724250 -0.984882 0.964308 11 6 0 -0.227437 1.694604 0.668684 12 1 0 2.351389 2.259710 -0.217683 13 1 0 3.984851 0.570556 -1.039750 14 1 0 -0.042222 2.745707 0.398630 15 16 0 -1.870765 -0.213366 -0.518242 16 8 0 -1.247579 1.285801 -0.378247 17 8 0 -3.204076 -0.628020 -0.133950 18 1 0 -0.729070 1.627219 1.645378 19 1 0 -0.911108 -2.059393 1.020855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389795 0.000000 3 C 2.429987 1.412609 0.000000 4 C 2.799167 2.434214 1.411246 0.000000 5 C 2.422439 2.805998 2.444323 1.408876 0.000000 6 C 1.406818 2.427878 2.815289 2.426035 1.391493 7 H 4.571360 3.368252 2.177697 2.814325 4.197949 8 H 1.089722 2.153280 3.418662 3.888747 3.405190 9 H 2.153886 1.088282 2.166455 3.419802 3.894270 10 C 3.773244 2.517632 1.468144 2.467682 3.759317 11 C 4.261774 3.749853 2.454155 1.490792 2.544575 12 H 3.411992 3.895127 3.428918 2.166556 1.089194 13 H 2.163028 3.408559 3.903215 3.415746 2.157060 14 H 4.856126 4.596835 3.420483 2.197651 2.727453 15 S 4.738585 3.776654 2.788117 3.137515 4.277223 16 O 4.690732 4.048375 2.850357 2.398320 3.405932 17 O 6.011099 4.897016 3.924071 4.412832 5.652616 18 H 4.914800 4.200959 2.812248 2.200115 3.391766 19 H 4.075489 2.700165 2.175555 3.427108 4.604987 6 7 8 9 10 6 C 0.000000 7 H 4.907915 0.000000 8 H 2.161896 5.499688 0.000000 9 H 3.415299 3.627884 2.483820 0.000000 10 C 4.264075 1.096035 4.656113 2.749112 0.000000 11 C 3.794313 2.694792 5.347260 4.609254 2.741142 12 H 2.155330 4.929654 4.306273 4.983378 4.624287 13 H 1.088118 5.986809 2.481129 4.307120 5.348950 14 H 4.093292 3.762457 5.923127 5.539023 3.834377 15 S 4.951932 2.537344 5.617733 4.113856 2.026743 16 O 4.432369 2.908900 5.702073 4.740746 2.689299 17 O 6.339328 2.901748 6.843076 5.011434 2.735518 18 H 4.595453 2.213964 5.994608 4.927644 2.699435 19 H 4.860359 1.760842 4.773800 2.477019 1.092103 11 12 13 14 15 11 C 0.000000 12 H 2.784840 0.000000 13 H 4.682478 2.489424 0.000000 14 H 1.100933 2.519010 4.797660 0.000000 15 S 2.783822 4.902349 5.930830 3.597268 0.000000 16 O 1.517852 3.731869 5.322357 2.046399 1.629559 17 O 3.859947 6.261724 7.344232 4.654353 1.448219 18 H 1.100049 3.655170 5.526980 1.810292 3.061449 19 H 3.831961 5.552704 5.927322 4.922512 2.587968 16 17 18 19 16 O 0.000000 17 O 2.747777 0.000000 18 H 2.116713 3.791803 0.000000 19 H 3.641569 2.939406 3.743565 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1522538 0.7182879 0.6040017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8518554985 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.573367304579E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.71D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.53D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=3.88D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.74D-09 Max=7.10D-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 6 0.001593198 0.001422883 0.001804247 2 6 -0.001426030 0.000145241 0.002416169 3 6 -0.002643672 -0.001610817 -0.008877908 4 6 -0.003475810 -0.001638602 -0.008624001 5 6 -0.002978536 0.000174777 0.003117519 6 6 0.000053337 -0.001304497 0.002736547 7 1 0.000474380 -0.000775509 -0.000144029 8 1 -0.000033611 -0.000025411 0.000149343 9 1 0.000115075 -0.000029192 0.000170090 10 6 -0.014967316 0.006210300 -0.019797287 11 6 -0.018480570 -0.005848658 -0.017566902 12 1 -0.000167586 -0.000012803 0.000264257 13 1 -0.000103536 0.000189878 0.000207211 14 1 -0.000608785 -0.000186408 -0.000845341 15 16 0.025894228 -0.020616374 0.024911161 16 8 0.015044625 0.016581607 0.017939742 17 8 0.001856420 0.006552869 0.003835404 18 1 0.000829919 0.000484036 -0.000068105 19 1 -0.000975729 0.000286683 -0.001628117 ------------------------------------------------------------------- Cartesian Forces: Max 0.025894228 RMS 0.008550253 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 = 0.000006472 at pt 29 Maximum DWI gradient std dev = 0.003683096 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 = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 3.50054 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780869 -1.117658 -0.427508 2 6 0 1.596328 -1.542472 0.167773 3 6 0 0.645297 -0.598792 0.606636 4 6 0 0.930180 0.776872 0.473740 5 6 0 2.143639 1.196493 -0.099459 6 6 0 3.058892 0.252663 -0.561853 7 1 0 -1.116957 -0.545974 1.882009 8 1 0 3.495607 -1.850458 -0.800948 9 1 0 1.384883 -2.605389 0.266486 10 6 0 -0.735794 -0.980343 0.948503 11 6 0 -0.239987 1.691014 0.656397 12 1 0 2.349939 2.259660 -0.214796 13 1 0 3.984039 0.572321 -1.037334 14 1 0 -0.046712 2.744459 0.391689 15 16 0 -1.862777 -0.219696 -0.510743 16 8 0 -1.240570 1.295140 -0.368885 17 8 0 -3.202740 -0.623652 -0.131472 18 1 0 -0.722118 1.631613 1.645182 19 1 0 -0.920363 -2.056987 1.005088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392108 0.000000 3 C 2.428857 1.409821 0.000000 4 C 2.797595 2.432432 1.411124 0.000000 5 C 2.422596 2.805868 2.442672 1.406102 0.000000 6 C 1.404679 2.427748 2.813500 2.424595 1.393668 7 H 4.566589 3.360585 2.175984 2.814944 4.194508 8 H 1.089635 2.154191 3.416465 3.887044 3.406438 9 H 2.154936 1.088231 2.165438 3.418976 3.894090 10 C 3.778780 2.522761 1.473047 2.467523 3.758719 11 C 4.264863 3.750499 2.455487 1.496098 2.549027 12 H 3.411337 3.894932 3.428017 2.165284 1.089121 13 H 2.162298 3.409662 3.901454 3.413392 2.157840 14 H 4.856155 4.596466 3.420878 2.198283 2.726731 15 S 4.730403 3.765041 2.771766 3.124574 4.269205 16 O 4.690096 4.048215 2.845192 2.385535 3.396349 17 O 6.011261 4.895389 3.918266 4.405539 5.647806 18 H 4.911767 4.199137 2.814801 2.198397 3.383144 19 H 4.078455 2.701769 2.176325 3.426017 4.603614 6 7 8 9 10 6 C 0.000000 7 H 4.903876 0.000000 8 H 2.161251 5.493240 0.000000 9 H 3.414222 3.620816 2.482840 0.000000 10 C 4.266277 1.097905 4.660734 2.757389 0.000000 11 C 3.799419 2.697280 5.349817 4.609915 2.732636 12 H 2.156641 4.928239 4.306878 4.983138 4.623054 13 H 1.088191 5.982751 2.482801 4.307366 5.350807 14 H 4.094272 3.767417 5.923147 5.539496 3.828710 15 S 4.944549 2.527443 5.608555 4.104012 1.994511 16 O 4.428246 2.910586 5.702003 4.744558 2.677337 17 O 6.337285 2.900108 6.842595 5.013176 2.716504 18 H 4.590048 2.225729 5.991459 4.928737 2.703306 19 H 4.860479 1.758067 4.775481 2.482023 1.093815 11 12 13 14 15 11 C 0.000000 12 H 2.791066 0.000000 13 H 4.686427 2.488768 0.000000 14 H 1.103255 2.519283 4.796587 0.000000 15 S 2.765226 4.897118 5.923669 3.591475 0.000000 16 O 1.486299 3.720993 5.316562 2.025906 1.643775 17 O 3.841396 6.257209 7.341712 4.645254 1.450009 18 H 1.101669 3.645750 5.519593 1.807164 3.062100 19 H 3.825181 5.551255 5.927724 4.918679 2.561547 16 17 18 19 16 O 0.000000 17 O 2.754676 0.000000 18 H 2.106768 3.794233 0.000000 19 H 3.636907 2.924972 3.748972 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1625181 0.7208693 0.6048605 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1482585195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000042 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.610893990607E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.55D-06 Max=8.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.34D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.12D-09 Max=6.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001189802 0.000964288 0.002202735 2 6 -0.001192283 -0.000203876 0.001775545 3 6 -0.003457506 -0.001467424 -0.008783700 4 6 -0.003792206 -0.001321802 -0.008016031 5 6 -0.002422168 0.000130423 0.002460740 6 6 -0.000043107 -0.000718648 0.002885665 7 1 0.000284566 -0.000700841 -0.000298858 8 1 0.000023314 -0.000005367 0.000229764 9 1 0.000122496 -0.000047765 0.000207634 10 6 -0.012029689 0.004458284 -0.017022821 11 6 -0.011017885 -0.002614186 -0.011104527 12 1 -0.000122232 -0.000001476 0.000303891 13 1 -0.000060657 0.000156413 0.000269205 14 1 -0.000281145 -0.000029922 -0.000539317 15 16 0.023803002 -0.018872434 0.021754268 16 8 0.006897146 0.012633059 0.011328568 17 8 0.002325652 0.007087453 0.003899818 18 1 0.000615635 0.000384337 -0.000091583 19 1 -0.000842737 0.000169484 -0.001460998 ------------------------------------------------------------------- Cartesian Forces: Max 0.023803002 RMS 0.006904436 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 = 0.000004942 at pt 33 Maximum DWI gradient std dev = 0.004417181 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 = 0.26856 NET REACTION COORDINATE UP TO THIS POINT = 3.76910 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781985 -1.116804 -0.424878 2 6 0 1.595091 -1.542846 0.169330 3 6 0 0.641287 -0.600260 0.597098 4 6 0 0.926003 0.775539 0.465370 5 6 0 2.141276 1.196607 -0.097147 6 6 0 3.058825 0.252110 -0.558627 7 1 0 -1.114466 -0.554407 1.878475 8 1 0 3.496349 -1.850400 -0.797290 9 1 0 1.386440 -2.606137 0.269381 10 6 0 -0.747276 -0.976612 0.931576 11 6 0 -0.248726 1.689695 0.647091 12 1 0 2.348682 2.259714 -0.210626 13 1 0 3.983640 0.574093 -1.033349 14 1 0 -0.048703 2.744720 0.386326 15 16 0 -1.853530 -0.227034 -0.502638 16 8 0 -1.237752 1.304101 -0.361782 17 8 0 -3.200692 -0.617614 -0.128188 18 1 0 -0.715549 1.636113 1.644785 19 1 0 -0.930019 -2.055552 0.987494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394027 0.000000 3 C 2.427723 1.407550 0.000000 4 C 2.796100 2.431096 1.411112 0.000000 5 C 2.422764 2.806053 2.441449 1.403785 0.000000 6 C 1.403016 2.427819 2.811890 2.423114 1.395327 7 H 4.561146 3.352594 2.174097 2.815871 4.191537 8 H 1.089574 2.154931 3.414462 3.885428 3.407445 9 H 2.155842 1.088178 2.164762 3.418500 3.894224 10 C 3.783557 2.527513 1.477032 2.467233 3.758308 11 C 4.267407 3.751965 2.457339 1.499564 2.551300 12 H 3.410942 3.895091 3.427399 2.164201 1.089078 13 H 2.161791 3.410723 3.899844 3.411141 2.158311 14 H 4.856153 4.596996 3.421901 2.198630 2.725144 15 S 4.720777 3.751785 2.751878 3.109340 4.260241 16 O 4.692872 4.051196 2.841977 2.376004 3.391079 17 O 6.010794 4.893272 3.909878 4.395770 5.641718 18 H 4.908646 4.197834 2.817804 2.196884 3.374750 19 H 4.081056 2.703413 2.176991 3.425275 4.602808 6 7 8 9 10 6 C 0.000000 7 H 4.899621 0.000000 8 H 2.160772 5.486249 0.000000 9 H 3.413509 3.612936 2.482064 0.000000 10 C 4.268122 1.099865 4.664851 2.765248 0.000000 11 C 3.802670 2.702186 5.352018 4.612007 2.727394 12 H 2.157749 4.927171 4.307476 4.983254 4.622054 13 H 1.088263 5.978537 2.484219 4.307715 5.352306 14 H 4.094237 3.774467 5.923131 5.541208 3.825390 15 S 4.935985 2.514575 5.598513 4.093110 1.960264 16 O 4.427867 2.913418 5.705459 4.751285 2.667394 17 O 6.334292 2.895347 6.842355 5.015383 2.696522 18 H 4.584364 2.238778 5.988288 4.930191 2.708506 19 H 4.860728 1.755364 4.777058 2.486929 1.095735 11 12 13 14 15 11 C 0.000000 12 H 2.794124 0.000000 13 H 4.688429 2.488228 0.000000 14 H 1.105027 2.517745 4.794465 0.000000 15 S 2.751568 4.891603 5.915743 3.588730 0.000000 16 O 1.464473 3.714641 5.314777 2.012185 1.656320 17 O 3.826074 6.251509 7.338536 4.637354 1.451762 18 H 1.102809 3.636061 5.512047 1.804830 3.062311 19 H 3.821899 5.550396 5.928144 4.917391 2.533149 16 17 18 19 16 O 0.000000 17 O 2.756935 0.000000 18 H 2.099819 3.794556 0.000000 19 H 3.633526 2.910046 3.755852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1721259 0.7236257 0.6057173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4234115628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.639856877633E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.39D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.15D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000845648 0.000583897 0.002534436 2 6 -0.001051054 -0.000451768 0.001061879 3 6 -0.003750787 -0.001223929 -0.008426200 4 6 -0.003736554 -0.001056235 -0.007141570 5 6 -0.001882946 0.000069490 0.001757605 6 6 -0.000062073 -0.000297150 0.002936289 7 1 0.000156719 -0.000642780 -0.000346036 8 1 0.000084731 0.000012008 0.000322305 9 1 0.000111680 -0.000056533 0.000226782 10 6 -0.008698430 0.002345356 -0.013371177 11 6 -0.005247531 -0.000007481 -0.006014248 12 1 -0.000074873 0.000004465 0.000326533 13 1 -0.000005076 0.000112998 0.000334116 14 1 -0.000043530 0.000076972 -0.000304498 15 16 0.020560361 -0.016425500 0.017170802 16 8 0.000362890 0.009182792 0.006201534 17 8 0.002615382 0.007447411 0.003995100 18 1 0.000443569 0.000303116 -0.000063698 19 1 -0.000628125 0.000022871 -0.001199955 ------------------------------------------------------------------- Cartesian Forces: Max 0.020560361 RMS 0.005450443 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 = 0.000003012 at pt 33 Maximum DWI gradient std dev = 0.004157885 at pt 35 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 = 0.26815 NET REACTION COORDINATE UP TO THIS POINT = 4.03725 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783054 -1.116168 -0.421101 2 6 0 1.593653 -1.543603 0.170316 3 6 0 0.636104 -0.601792 0.585550 4 6 0 0.920874 0.774202 0.455876 5 6 0 2.138918 1.196678 -0.095121 6 6 0 3.058792 0.251835 -0.554446 7 1 0 -1.112623 -0.564534 1.873958 8 1 0 3.498326 -1.850104 -0.791012 9 1 0 1.388124 -2.607186 0.273147 10 6 0 -0.757350 -0.974869 0.915245 11 6 0 -0.253728 1.690804 0.640694 12 1 0 2.347806 2.259845 -0.205134 13 1 0 3.984103 0.575624 -1.027133 14 1 0 -0.048381 2.746463 0.382312 15 16 0 -1.843527 -0.235059 -0.494860 16 8 0 -1.239651 1.312529 -0.356766 17 8 0 -3.197879 -0.609530 -0.123834 18 1 0 -0.709317 1.640814 1.644462 19 1 0 -0.938383 -2.056161 0.969696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395402 0.000000 3 C 2.426381 1.405820 0.000000 4 C 2.794691 2.430308 1.411124 0.000000 5 C 2.422897 2.806584 2.440545 1.402039 0.000000 6 C 1.401872 2.428067 2.810283 2.421634 1.396379 7 H 4.554986 3.344384 2.172425 2.817496 4.189470 8 H 1.089546 2.155429 3.412554 3.883938 3.408098 9 H 2.156604 1.088129 2.164425 3.418406 3.894700 10 C 3.786851 2.530927 1.479729 2.467125 3.758301 11 C 4.269490 3.754393 2.459845 1.501335 2.551537 12 H 3.410798 3.895629 3.426962 2.163378 1.089064 13 H 2.161471 3.411636 3.898224 3.409122 2.158485 14 H 4.856173 4.598466 3.423541 2.198790 2.722876 15 S 4.710312 3.737506 2.729532 3.092640 4.250827 16 O 4.699453 4.057452 2.840957 2.370242 3.390665 17 O 6.009709 4.890582 3.899065 4.383481 5.634236 18 H 4.905523 4.197296 2.821478 2.195741 3.366876 19 H 4.082523 2.704243 2.177560 3.425173 4.602671 6 7 8 9 10 6 C 0.000000 7 H 4.895336 0.000000 8 H 2.160394 5.478651 0.000000 9 H 3.413216 3.603993 2.481645 0.000000 10 C 4.269395 1.101692 4.667776 2.771246 0.000000 11 C 3.804179 2.710201 5.354039 4.615570 2.726688 12 H 2.158616 4.926897 4.307973 4.983746 4.621755 13 H 1.088334 5.974354 2.485134 4.308145 5.353339 14 H 4.093312 3.784219 5.923196 5.544097 3.825567 15 S 4.926798 2.500814 5.588512 4.081713 1.927562 16 O 4.431789 2.918155 5.713076 4.760898 2.661356 17 O 6.330348 2.888163 6.842756 5.017932 2.677562 18 H 4.578549 2.253638 5.985174 4.932065 2.715854 19 H 4.860789 1.752999 4.777755 2.490270 1.097693 11 12 13 14 15 11 C 0.000000 12 H 2.794139 0.000000 13 H 4.688761 2.487920 0.000000 14 H 1.106049 2.514678 4.791659 0.000000 15 S 2.743336 4.886283 5.907773 3.589074 0.000000 16 O 1.452605 3.713522 5.317896 2.005374 1.666963 17 O 3.813668 6.244561 7.334943 4.630141 1.453327 18 H 1.103454 3.626322 5.504565 1.803419 3.063010 19 H 3.823185 5.550421 5.928279 4.919586 2.506117 16 17 18 19 16 O 0.000000 17 O 2.753765 0.000000 18 H 2.096172 3.792606 0.000000 19 H 3.632951 2.897217 3.765025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802227 0.7264210 0.6065064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6540072003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000042 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 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) = -0.662179435764E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.48D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.14D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.79D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.16D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.19D-09 Max=6.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000667648 0.000305747 0.002715263 2 6 -0.000959858 -0.000573726 0.000356665 3 6 -0.003428776 -0.000962899 -0.007665139 4 6 -0.003412095 -0.000782853 -0.006166234 5 6 -0.001453302 0.000019766 0.001121188 6 6 0.000023752 -0.000094407 0.002895333 7 1 0.000111429 -0.000597410 -0.000286732 8 1 0.000140357 0.000021054 0.000406387 9 1 0.000084076 -0.000054897 0.000208004 10 6 -0.005404888 0.000205757 -0.009329781 11 6 -0.002223293 0.001299036 -0.003297733 12 1 -0.000036737 0.000003457 0.000313758 13 1 0.000052752 0.000069028 0.000390800 14 1 0.000058481 0.000117732 -0.000191108 15 16 0.016534227 -0.013412865 0.011809450 16 8 -0.003357673 0.006729717 0.003584072 17 8 0.002647281 0.007577685 0.004064855 18 1 0.000328612 0.000250128 -0.000039633 19 1 -0.000371994 -0.000120052 -0.000889414 ------------------------------------------------------------------- Cartesian Forces: Max 0.016534227 RMS 0.004233953 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 = 0.000001747 at pt 33 Maximum DWI gradient std dev = 0.003459918 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 = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.30551 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784311 -1.115778 -0.416091 2 6 0 1.592019 -1.544713 0.170365 3 6 0 0.630461 -0.603331 0.572521 4 6 0 0.915000 0.772976 0.445412 5 6 0 2.136543 1.196698 -0.093576 6 6 0 3.059000 0.251692 -0.549191 7 1 0 -1.110410 -0.576702 1.869848 8 1 0 3.501980 -1.849651 -0.781469 9 1 0 1.389598 -2.608464 0.277074 10 6 0 -0.764685 -0.976192 0.901427 11 6 0 -0.256653 1.693516 0.635720 12 1 0 2.347321 2.259976 -0.198837 13 1 0 3.985883 0.576751 -1.018078 14 1 0 -0.046995 2.749097 0.378367 15 16 0 -1.833512 -0.243214 -0.488498 16 8 0 -1.245573 1.320551 -0.352552 17 8 0 -3.194413 -0.599113 -0.118206 18 1 0 -0.703161 1.645919 1.644083 19 1 0 -0.943670 -2.059698 0.953533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396236 0.000000 3 C 2.424670 1.404465 0.000000 4 C 2.793546 2.430163 1.411149 0.000000 5 C 2.423048 2.807402 2.439687 1.400791 0.000000 6 C 1.401123 2.428346 2.808398 2.420269 1.396977 7 H 4.548073 3.335927 2.171267 2.820095 4.188399 8 H 1.089550 2.155673 3.410604 3.882766 3.408498 9 H 2.157270 1.088084 2.164287 3.418731 3.895455 10 C 3.788233 2.532138 1.481094 2.467566 3.758804 11 C 4.271522 3.757695 2.463021 1.502126 2.550704 12 H 3.410846 3.896466 3.426533 2.162814 1.089067 13 H 2.161207 3.412271 3.896338 3.407437 2.158494 14 H 4.856410 4.600700 3.425700 2.198860 2.720389 15 S 4.700096 3.723206 2.706771 3.075573 4.241539 16 O 4.709533 4.066339 2.841934 2.367417 3.394278 17 O 6.008396 4.887471 3.886745 4.368933 5.625357 18 H 4.902423 4.197599 2.825937 2.194832 3.359342 19 H 4.082241 2.703383 2.178087 3.425914 4.603072 6 7 8 9 10 6 C 0.000000 7 H 4.891008 0.000000 8 H 2.160053 5.470285 0.000000 9 H 3.413226 3.593748 2.481626 0.000000 10 C 4.269960 1.103157 4.668994 2.773998 0.000000 11 C 3.804789 2.721372 5.356284 4.620152 2.730575 12 H 2.159268 4.927687 4.308333 4.984519 4.622548 13 H 1.088407 5.970156 2.485472 4.308562 5.353880 14 H 4.092016 3.796881 5.923591 5.547749 3.829680 15 S 4.917854 2.489154 5.579780 4.070497 1.900405 16 O 4.439648 2.925218 5.724807 4.772601 2.660591 17 O 6.325724 2.880266 6.844373 5.020647 2.661845 18 H 4.572546 2.270874 5.982101 4.934383 2.725948 19 H 4.860254 1.751203 4.776835 2.490558 1.099425 11 12 13 14 15 11 C 0.000000 12 H 2.792497 0.000000 13 H 4.688424 2.487828 0.000000 14 H 1.106543 2.511007 4.788868 0.000000 15 S 2.738845 4.881519 5.900691 3.591242 0.000000 16 O 1.446978 3.716858 5.325814 2.002891 1.676161 17 O 3.801971 6.236322 7.331376 4.622049 1.454590 18 H 1.103826 3.616471 5.497032 1.802663 3.065031 19 H 3.828788 5.551411 5.927782 4.925378 2.484127 16 17 18 19 16 O 0.000000 17 O 2.745543 0.000000 18 H 2.094427 3.788426 0.000000 19 H 3.636357 2.889253 3.777076 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1864530 0.7290963 0.6071628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8319713454 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000124 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.679530085688E-01 A.U. after 16 cycles NFock= 15 Conv=0.10D-07 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.31D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701911 0.000111399 0.002702433 2 6 -0.000807512 -0.000595318 -0.000249004 3 6 -0.002658684 -0.000759357 -0.006477654 4 6 -0.002958007 -0.000533725 -0.005246549 5 6 -0.001162029 -0.000013662 0.000601687 6 6 0.000197340 -0.000045629 0.002809313 7 1 0.000122520 -0.000548648 -0.000182405 8 1 0.000181414 0.000023271 0.000455536 9 1 0.000050298 -0.000047704 0.000145809 10 6 -0.002684396 -0.001465567 -0.005731913 11 6 -0.001193620 0.001512094 -0.002295965 12 1 -0.000018368 -0.000002286 0.000259066 13 1 0.000099883 0.000036919 0.000430736 14 1 0.000057772 0.000109142 -0.000176685 15 16 0.012406320 -0.010248110 0.006850750 16 8 -0.004886503 0.004996620 0.002731242 17 8 0.002434664 0.007474534 0.004012526 18 1 0.000258368 0.000213478 -0.000038200 19 1 -0.000141371 -0.000217451 -0.000600722 ------------------------------------------------------------------- Cartesian Forces: Max 0.012406320 RMS 0.003237453 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 = 0.000001011 at pt 33 Maximum DWI gradient std dev = 0.003486245 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 = 0.26831 NET REACTION COORDINATE UP TO THIS POINT = 4.57382 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786198 -1.115646 -0.409988 2 6 0 1.590448 -1.546103 0.169229 3 6 0 0.625293 -0.604919 0.559114 4 6 0 0.908666 0.771900 0.434184 5 6 0 2.134089 1.196654 -0.092699 6 6 0 3.059737 0.251554 -0.542754 7 1 0 -1.107008 -0.590683 1.867038 8 1 0 3.507604 -1.849132 -0.768781 9 1 0 1.390627 -2.609905 0.279897 10 6 0 -0.768656 -0.980803 0.891114 11 6 0 -0.259102 1.696700 0.630792 12 1 0 2.346914 2.260021 -0.192865 13 1 0 3.989292 0.577560 -1.005837 14 1 0 -0.045960 2.751803 0.373082 15 16 0 -1.824239 -0.250896 -0.484211 16 8 0 -1.254624 1.328026 -0.348026 17 8 0 -3.190598 -0.586305 -0.111321 18 1 0 -0.696891 1.651394 1.643392 19 1 0 -0.945041 -2.066180 0.940073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396640 0.000000 3 C 2.422707 1.403339 0.000000 4 C 2.792953 2.430672 1.411219 0.000000 5 C 2.423355 2.808357 2.438645 1.399887 0.000000 6 C 1.400603 2.428436 2.806096 2.419147 1.397350 7 H 4.540648 3.327409 2.170653 2.823587 4.188060 8 H 1.089569 2.155732 3.408678 3.882192 3.408878 9 H 2.157862 1.088049 2.164178 3.419458 3.896339 10 C 3.787880 2.531018 1.481421 2.468636 3.759672 11 C 4.273917 3.761601 2.466728 1.502528 2.549675 12 H 3.411047 3.897427 3.425979 2.162464 1.089072 13 H 2.160884 3.412504 3.894075 3.406125 2.158443 14 H 4.857106 4.603410 3.428232 2.198877 2.718098 15 S 4.691421 3.710071 2.685902 3.059140 4.232853 16 O 4.722671 4.077083 2.844868 2.366634 3.400857 17 O 6.007619 4.884497 3.874384 4.352730 5.615298 18 H 4.899469 4.198698 2.831039 2.193971 3.351902 19 H 4.080236 2.700627 2.178615 3.427369 4.603667 6 7 8 9 10 6 C 0.000000 7 H 4.886535 0.000000 8 H 2.159759 5.461308 0.000000 9 H 3.413302 3.582521 2.481954 0.000000 10 C 4.269809 1.104130 4.668581 2.773096 0.000000 11 C 3.805305 2.734844 5.359086 4.625103 2.737962 12 H 2.159740 4.929431 4.308599 4.985396 4.624362 13 H 1.088485 5.965776 2.485368 4.308840 5.353969 14 H 4.090887 3.811815 5.924549 5.551610 3.837055 15 S 4.910102 2.481582 5.573499 4.060067 1.881100 16 O 4.450890 2.934236 5.740226 4.785284 2.665018 17 O 6.320983 2.873198 6.847839 5.023507 2.650718 18 H 4.566294 2.290223 5.979134 4.937157 2.738527 19 H 4.858901 1.750026 4.774238 2.487331 1.100706 11 12 13 14 15 11 C 0.000000 12 H 2.790530 0.000000 13 H 4.688270 2.487771 0.000000 14 H 1.106835 2.507587 4.786649 0.000000 15 S 2.736059 4.877306 5.895386 3.593526 0.000000 16 O 1.443977 3.723409 5.338031 2.002000 1.684044 17 O 3.788999 6.226738 7.328408 4.611546 1.455500 18 H 1.104116 3.606524 5.489248 1.802303 3.068602 19 H 3.837374 5.553066 5.926515 4.933841 2.469176 16 17 18 19 16 O 0.000000 17 O 2.732890 0.000000 18 H 2.093174 3.782180 0.000000 19 H 3.643581 2.887557 3.791648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1911325 0.7314509 0.6076154 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9582588174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000210 -0.000131 0.000110 Rot= 1.000000 -0.000050 0.000080 -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) = -0.693233354004E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.12D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.67D-07 Max=4.89D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.63D-09 Max=6.06D-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 6 0.000895136 -0.000011518 0.002526196 2 6 -0.000528889 -0.000560330 -0.000672657 3 6 -0.001769614 -0.000647860 -0.005076410 4 6 -0.002462954 -0.000381298 -0.004424558 5 6 -0.000966835 -0.000047775 0.000186469 6 6 0.000420733 -0.000039615 0.002708375 7 1 0.000139532 -0.000481597 -0.000099314 8 1 0.000204220 0.000025165 0.000456191 9 1 0.000025474 -0.000042043 0.000059047 10 6 -0.000894245 -0.002318835 -0.003266004 11 6 -0.000972687 0.001193997 -0.001982187 12 1 -0.000021564 -0.000007729 0.000174505 13 1 0.000129727 0.000022830 0.000450412 14 1 0.000017687 0.000075497 -0.000198250 15 16 0.008810922 -0.007457025 0.003309783 16 8 -0.005296380 0.003601979 0.002499868 17 8 0.002046061 0.007148986 0.003787383 18 1 0.000212166 0.000177052 -0.000048057 19 1 0.000011508 -0.000249882 -0.000390792 ------------------------------------------------------------------- Cartesian Forces: Max 0.008810922 RMS 0.002503278 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 = 0.000000447 at pt 33 Maximum DWI gradient std dev = 0.003270968 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26834 NET REACTION COORDINATE UP TO THIS POINT = 4.84216 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789159 -1.115719 -0.403136 2 6 0 1.589423 -1.547670 0.166962 3 6 0 0.621314 -0.606675 0.546540 4 6 0 0.902291 0.770847 0.422623 5 6 0 2.131558 1.196502 -0.092664 6 6 0 3.061299 0.251433 -0.535171 7 1 0 -1.102496 -0.605437 1.865307 8 1 0 3.515170 -1.848522 -0.753992 9 1 0 1.391347 -2.611480 0.280465 10 6 0 -0.769712 -0.987733 0.883776 11 6 0 -0.261779 1.699449 0.625358 12 1 0 2.346042 2.259934 -0.188575 13 1 0 3.994389 0.578383 -0.990609 14 1 0 -0.046044 2.753863 0.365907 15 16 0 -1.816291 -0.257686 -0.481865 16 8 0 -1.265955 1.334488 -0.342870 17 8 0 -3.186899 -0.571513 -0.103506 18 1 0 -0.690542 1.656807 1.642240 19 1 0 -0.943132 -2.074553 0.929114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.420859 1.402421 0.000000 4 C 2.793077 2.431673 1.411337 0.000000 5 C 2.423880 2.809234 2.437389 1.399214 0.000000 6 C 1.400213 2.428205 2.803564 2.418362 1.397636 7 H 4.533343 3.319429 2.170408 2.827484 4.188047 8 H 1.089584 2.155730 3.407047 3.882351 3.409385 9 H 2.158353 1.088029 2.164021 3.420456 3.897160 10 C 3.786566 2.528412 1.481178 2.469992 3.760543 11 C 4.276820 3.765748 2.470683 1.502818 2.548838 12 H 3.411366 3.898298 3.425278 2.162258 1.089078 13 H 2.160483 3.412321 3.891635 3.405192 2.158359 14 H 4.858340 4.606248 3.430920 2.198842 2.716176 15 S 4.685359 3.699179 2.668582 3.044121 4.225122 16 O 4.738258 4.089003 2.849728 2.367480 3.409507 17 O 6.008262 4.882550 3.863455 4.335922 5.604640 18 H 4.896813 4.200400 2.836350 2.193059 3.344551 19 H 4.077284 2.696723 2.179110 3.429056 4.604080 6 7 8 9 10 6 C 0.000000 7 H 4.881978 0.000000 8 H 2.159558 5.452415 0.000000 9 H 3.413249 3.571440 2.482505 0.000000 10 C 4.269144 1.104671 4.667275 2.769605 0.000000 11 C 3.806104 2.748960 5.362466 4.629890 2.746948 12 H 2.160046 4.931653 4.308824 4.986192 4.626576 13 H 1.088566 5.961201 2.485057 4.308907 5.353755 14 H 4.090193 3.827426 5.926075 5.555204 3.845962 15 S 4.904379 2.477832 5.570394 4.050980 1.869030 16 O 4.464876 2.943820 5.758449 4.797964 2.672757 17 O 6.316926 2.867422 6.853585 5.026852 2.644005 18 H 4.559880 2.310241 5.976393 4.940341 2.752295 19 H 4.856934 1.749330 4.770786 2.481699 1.101502 11 12 13 14 15 11 C 0.000000 12 H 2.788792 0.000000 13 H 4.688614 2.487552 0.000000 14 H 1.107089 2.504694 4.785180 0.000000 15 S 2.733647 4.873341 5.892524 3.594707 0.000000 16 O 1.441885 3.731860 5.353735 2.001293 1.690328 17 O 3.774234 6.215929 7.326671 4.598200 1.456094 18 H 1.104403 3.596733 5.481192 1.802203 3.073177 19 H 3.847025 5.554788 5.924738 4.943235 2.460543 16 17 18 19 16 O 0.000000 17 O 2.716645 0.000000 18 H 2.091806 3.774233 0.000000 19 H 3.652905 2.891353 3.807282 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1951831 0.7332835 0.6077984 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0403488812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000276 -0.000171 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 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) = -0.704390485912E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131526 -0.000057349 0.002274037 2 6 -0.000174651 -0.000501042 -0.000878816 3 6 -0.001028550 -0.000611338 -0.003804508 4 6 -0.001977836 -0.000340727 -0.003693734 5 6 -0.000812923 -0.000089723 -0.000131904 6 6 0.000648862 -0.000008705 0.002584244 7 1 0.000137308 -0.000400436 -0.000059760 8 1 0.000211317 0.000029458 0.000419893 9 1 0.000018912 -0.000039995 -0.000019529 10 6 0.000013715 -0.002431461 -0.001983115 11 6 -0.000912430 0.000752183 -0.001823585 12 1 -0.000037185 -0.000009528 0.000084631 13 1 0.000143348 0.000023212 0.000449577 14 1 -0.000018272 0.000037323 -0.000211871 15 16 0.005993231 -0.005342011 0.001365865 16 8 -0.005158001 0.002458917 0.002323666 17 8 0.001563034 0.006627165 0.003433224 18 1 0.000178095 0.000137509 -0.000059004 19 1 0.000080500 -0.000233454 -0.000269310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006627165 RMS 0.001994885 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 = 0.000000161 at pt 33 Maximum DWI gradient std dev = 0.003174216 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26864 NET REACTION COORDINATE UP TO THIS POINT = 5.11080 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793451 -1.115842 -0.395791 2 6 0 1.589372 -1.549327 0.163888 3 6 0 0.618698 -0.608734 0.535257 4 6 0 0.896241 0.769602 0.411098 5 6 0 2.129021 1.196200 -0.093524 6 6 0 3.063898 0.251451 -0.526576 7 1 0 -1.097404 -0.619943 1.863827 8 1 0 3.524469 -1.847684 -0.738161 9 1 0 1.392273 -2.613196 0.278523 10 6 0 -0.768918 -0.995648 0.877980 11 6 0 -0.264723 1.701302 0.619377 12 1 0 2.344277 2.259727 -0.186784 13 1 0 4.001055 0.579594 -0.972908 14 1 0 -0.047221 2.754917 0.357111 15 16 0 -1.809942 -0.263525 -0.480780 16 8 0 -1.278718 1.339653 -0.337237 17 8 0 -3.183779 -0.555334 -0.095117 18 1 0 -0.684155 1.661701 1.640594 19 1 0 -0.939358 -2.083548 0.919548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 C 2.419413 1.401727 0.000000 4 C 2.793810 2.432895 1.411473 0.000000 5 C 2.424536 2.809876 2.436027 1.398705 0.000000 6 C 1.399906 2.427709 2.801144 2.417943 1.397884 7 H 4.526648 3.312448 2.170306 2.831232 4.188008 8 H 1.089585 2.155762 3.405891 3.883113 3.409995 9 H 2.158719 1.088028 2.163839 3.421541 3.897783 10 C 3.785157 2.525475 1.480757 2.471202 3.761125 11 C 4.280105 3.769845 2.474626 1.503091 2.548208 12 H 3.411731 3.898942 3.424476 2.162116 1.089093 13 H 2.160063 3.411865 3.889347 3.404621 2.158247 14 H 4.859944 4.608936 3.433560 2.198752 2.714535 15 S 4.682403 3.691100 2.655145 3.030879 4.218554 16 O 4.755570 4.101618 2.856159 2.369685 3.419453 17 O 6.010978 4.882426 3.854745 4.319522 5.594079 18 H 4.894420 4.202414 2.841491 2.192065 3.337336 19 H 4.074364 2.692748 2.179518 3.430512 4.604130 6 7 8 9 10 6 C 0.000000 7 H 4.877477 0.000000 8 H 2.159459 5.444208 0.000000 9 H 3.413022 3.561564 2.483126 0.000000 10 C 4.268315 1.104967 4.665946 2.765241 0.000000 11 C 3.807229 2.762280 5.366208 4.634297 2.755835 12 H 2.160205 4.933829 4.309025 4.986803 4.628517 13 H 1.088647 5.956529 2.484737 4.308796 5.353486 14 H 4.089903 3.842233 5.927945 5.558323 3.854723 15 S 4.901185 2.476274 5.570615 4.043721 1.861710 16 O 4.480887 2.952554 5.778448 4.810236 2.681469 17 O 6.314312 2.862622 6.861798 5.031368 2.640521 18 H 4.553387 2.329486 5.973840 4.943838 2.765911 19 H 4.854849 1.748937 4.767535 2.475469 1.101955 11 12 13 14 15 11 C 0.000000 12 H 2.787224 0.000000 13 H 4.689399 2.487117 0.000000 14 H 1.107337 2.502059 4.784299 0.000000 15 S 2.731043 4.869371 5.892430 3.594474 0.000000 16 O 1.440169 3.741025 5.371943 2.000419 1.694988 17 O 3.758164 6.204223 7.326692 4.582605 1.456474 18 H 1.104706 3.587248 5.472891 1.802258 3.078006 19 H 3.856206 5.556102 5.922955 4.952069 2.455874 16 17 18 19 16 O 0.000000 17 O 2.697935 0.000000 18 H 2.090223 3.765110 0.000000 19 H 3.662373 2.898691 3.822554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1996419 0.7344864 0.6076692 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0896222160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000318 -0.000190 0.000112 Rot= 1.000000 -0.000024 0.000088 -0.000027 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) = -0.713699797070E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=6.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.42D-07 Max=4.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.28D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001319978 -0.000036064 0.002027714 2 6 0.000163044 -0.000431718 -0.000905178 3 6 -0.000515739 -0.000608552 -0.002861287 4 6 -0.001534037 -0.000363596 -0.003062992 5 6 -0.000664080 -0.000126000 -0.000346899 6 6 0.000835980 0.000054968 0.002418903 7 1 0.000122924 -0.000321763 -0.000050068 8 1 0.000208751 0.000034954 0.000371135 9 1 0.000028179 -0.000037984 -0.000068741 10 6 0.000364109 -0.002162315 -0.001445976 11 6 -0.000819226 0.000367906 -0.001666519 12 1 -0.000052454 -0.000008800 0.000011541 13 1 0.000144489 0.000030189 0.000430779 14 1 -0.000036537 0.000005709 -0.000207239 15 16 0.003815295 -0.003843146 0.000510118 16 8 -0.004684904 0.001588764 0.002084354 17 8 0.001056655 0.005954884 0.003035029 18 1 0.000152054 0.000099846 -0.000066698 19 1 0.000095520 -0.000197282 -0.000207977 ------------------------------------------------------------------- Cartesian Forces: Max 0.005954884 RMS 0.001622633 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 = 0.000000084 at pt 27 Maximum DWI gradient std dev = 0.003638882 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 5.37971 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799158 -1.115822 -0.387983 2 6 0 1.590531 -1.551006 0.160391 3 6 0 0.617259 -0.611179 0.524986 4 6 0 0.890742 0.768001 0.399745 5 6 0 2.126601 1.195760 -0.095192 6 6 0 3.067621 0.251760 -0.517137 7 1 0 -1.092040 -0.633767 1.861947 8 1 0 3.535362 -1.846461 -0.721679 9 1 0 1.394009 -2.615037 0.274628 10 6 0 -0.767174 -1.003697 0.872500 11 6 0 -0.267705 1.702154 0.612966 12 1 0 2.341553 2.259461 -0.187518 13 1 0 4.009102 0.581445 -0.953293 14 1 0 -0.049071 2.754919 0.347230 15 16 0 -1.805359 -0.268518 -0.480318 16 8 0 -1.292094 1.343524 -0.331378 17 8 0 -3.181607 -0.538337 -0.086344 18 1 0 -0.677660 1.665815 1.638483 19 1 0 -0.934858 -2.092426 0.910286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418441 1.401235 0.000000 4 C 2.794880 2.434088 1.411600 0.000000 5 C 2.425174 2.810234 2.434699 1.398316 0.000000 6 C 1.399655 2.427098 2.799099 2.417846 1.398103 7 H 4.520617 3.306479 2.170180 2.834504 4.187745 8 H 1.089579 2.155856 3.405205 3.884201 3.410601 9 H 2.158968 1.088041 2.163669 3.422554 3.898157 10 C 3.784192 2.522977 1.480369 2.472063 3.761378 11 C 4.283519 3.773713 2.478389 1.503364 2.547670 12 H 3.412055 3.899324 3.423656 2.161986 1.089123 13 H 2.159689 3.411323 3.887449 3.404362 2.158131 14 H 4.861644 4.611311 3.436016 2.198602 2.712980 15 S 4.682737 3.686102 2.645209 3.019576 4.213400 16 O 4.773880 4.114567 2.863539 2.372876 3.430028 17 O 6.016147 4.884637 3.848430 4.304280 5.584285 18 H 4.892069 4.204447 2.846295 2.190988 3.330234 19 H 4.072116 2.689436 2.179820 3.431546 4.603877 6 7 8 9 10 6 C 0.000000 7 H 4.873087 0.000000 8 H 2.159433 5.436782 0.000000 9 H 3.412681 3.553231 2.483693 0.000000 10 C 4.267659 1.105166 4.665134 2.761263 0.000000 11 C 3.808565 2.774168 5.370034 4.638308 2.763776 12 H 2.160251 4.935649 4.309188 4.987198 4.629904 13 H 1.088720 5.951803 2.484512 4.308596 5.353410 14 H 4.089829 3.855560 5.929876 5.560951 3.862483 15 S 4.900814 2.475568 5.574178 4.038817 1.856996 16 O 4.498174 2.959793 5.799369 4.822094 2.689667 17 O 6.313691 2.858537 6.872592 5.037782 2.639210 18 H 4.546799 2.347280 5.971265 4.947485 2.778675 19 H 4.853100 1.748729 4.765152 2.469980 1.102215 11 12 13 14 15 11 C 0.000000 12 H 2.785604 0.000000 13 H 4.690440 2.486537 0.000000 14 H 1.107579 2.499303 4.783734 0.000000 15 S 2.728222 4.865520 5.895260 3.593126 0.000000 16 O 1.438671 3.750070 5.391681 1.999413 1.698324 17 O 3.741612 6.192189 7.328834 4.565775 1.456735 18 H 1.105021 3.578036 5.464330 1.802389 3.082639 19 H 3.864237 5.556884 5.921592 4.959678 2.453201 16 17 18 19 16 O 0.000000 17 O 2.678003 0.000000 18 H 2.088481 3.755404 0.000000 19 H 3.670845 2.907980 3.836769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2051547 0.7350222 0.6071959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1137445998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000353 -0.000193 0.000074 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.721540251342E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.06D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.21D-06 Max=6.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428430 0.000022505 0.001824769 2 6 0.000430537 -0.000357919 -0.000821686 3 6 -0.000199266 -0.000606113 -0.002243458 4 6 -0.001147719 -0.000398001 -0.002544013 5 6 -0.000506641 -0.000142822 -0.000460106 6 6 0.000954141 0.000132494 0.002210317 7 1 0.000107729 -0.000257297 -0.000052441 8 1 0.000200797 0.000040632 0.000327456 9 1 0.000044964 -0.000033802 -0.000087348 10 6 0.000446213 -0.001801578 -0.001250962 11 6 -0.000672875 0.000089907 -0.001487952 12 1 -0.000059540 -0.000007841 -0.000034728 13 1 0.000136444 0.000037734 0.000398227 14 1 -0.000039720 -0.000016018 -0.000189193 15 16 0.002084056 -0.002761221 0.000208695 16 8 -0.004006677 0.000967565 0.001792284 17 8 0.000579391 0.005184117 0.002658263 18 1 0.000132375 0.000067751 -0.000070077 19 1 0.000087363 -0.000160091 -0.000178050 ------------------------------------------------------------------- Cartesian Forces: Max 0.005184117 RMS 0.001329673 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 = 0.000000063 at pt 26 Maximum DWI gradient std dev = 0.004415128 at pt 72 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 = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 5.64871 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806261 -1.115498 -0.379594 2 6 0 1.592976 -1.552643 0.156798 3 6 0 0.616715 -0.614023 0.515176 4 6 0 0.885935 0.765979 0.388533 5 6 0 2.124473 1.195239 -0.097479 6 6 0 3.072449 0.252473 -0.507041 7 1 0 -1.086431 -0.646997 1.859333 8 1 0 3.547811 -1.844734 -0.704382 9 1 0 1.397018 -2.616947 0.269634 10 6 0 -0.765013 -1.011568 0.866579 11 6 0 -0.270433 1.702076 0.606267 12 1 0 2.338130 2.259206 -0.190246 13 1 0 4.018301 0.584042 -0.932322 14 1 0 -0.051121 2.753986 0.336785 15 16 0 -1.802735 -0.272726 -0.480066 16 8 0 -1.305311 1.346228 -0.325567 17 8 0 -3.180661 -0.521082 -0.077203 18 1 0 -0.670930 1.669029 1.635965 19 1 0 -0.930229 -2.100960 0.900504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417892 1.400902 0.000000 4 C 2.796002 2.435080 1.411709 0.000000 5 C 2.425681 2.810339 2.433538 1.398016 0.000000 6 C 1.399444 2.426514 2.797565 2.417971 1.398287 7 H 4.515013 3.301219 2.169921 2.837249 4.187225 8 H 1.089572 2.155998 3.404892 3.885340 3.411108 9 H 2.159123 1.088059 2.163531 3.423380 3.898297 10 C 3.783880 2.521242 1.480101 2.472616 3.761453 11 C 4.286805 3.777236 2.481863 1.503620 2.547100 12 H 3.412276 3.899473 3.422912 2.161847 1.089165 13 H 2.159395 3.410837 3.886051 3.404332 2.158034 14 H 4.863203 4.613297 3.438214 2.198392 2.711363 15 S 4.686492 3.684377 2.638320 3.010369 4.210019 16 O 4.792498 4.127492 2.871170 2.376592 3.440674 17 O 6.023953 4.889425 3.844426 4.290762 5.575895 18 H 4.889472 4.206231 2.850706 2.189844 3.323189 19 H 4.070767 2.687064 2.180022 3.432187 4.603488 6 7 8 9 10 6 C 0.000000 7 H 4.868784 0.000000 8 H 2.159442 5.429863 0.000000 9 H 3.412310 3.546177 2.484135 0.000000 10 C 4.267405 1.105343 4.665033 2.758254 0.000000 11 C 3.809943 2.784631 5.373700 4.641947 2.770601 12 H 2.160222 4.937045 4.309290 4.987388 4.630802 13 H 1.088778 5.947024 2.484405 4.308382 5.353700 14 H 4.089780 3.867390 5.931658 5.563141 3.869072 15 S 4.903466 2.475068 5.581207 4.036811 1.853701 16 O 4.515973 2.965576 5.820527 4.833591 2.696726 17 O 6.315420 2.855140 6.886054 5.046592 2.639442 18 H 4.540044 2.363581 5.968378 4.951047 2.790413 19 H 4.851934 1.748646 4.763838 2.465830 1.102372 11 12 13 14 15 11 C 0.000000 12 H 2.783779 0.000000 13 H 4.691534 2.485925 0.000000 14 H 1.107806 2.496215 4.783251 0.000000 15 S 2.725420 4.862246 5.901106 3.591153 0.000000 16 O 1.437330 3.758524 5.412017 1.998371 1.700679 17 O 3.725452 6.180601 7.333320 4.548788 1.456934 18 H 1.105336 3.569005 5.455473 1.802544 3.086905 19 H 3.871045 5.557243 5.920848 4.965996 2.451465 16 17 18 19 16 O 0.000000 17 O 2.658095 0.000000 18 H 2.086684 3.745702 0.000000 19 H 3.677913 2.918281 3.849800 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2119565 0.7348815 0.6063502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1153006119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000392 -0.000191 0.000039 Rot= 1.000000 -0.000014 0.000093 -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) = -0.728155212917E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.11D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.65D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459807 0.000088099 0.001666717 2 6 0.000613961 -0.000283423 -0.000688870 3 6 -0.000020127 -0.000587401 -0.001858342 4 6 -0.000823141 -0.000415704 -0.002127524 5 6 -0.000344354 -0.000139506 -0.000487617 6 6 0.001001694 0.000203044 0.001973868 7 1 0.000095555 -0.000210366 -0.000057956 8 1 0.000188889 0.000045855 0.000294170 9 1 0.000061610 -0.000028019 -0.000084860 10 6 0.000421072 -0.001476396 -0.001190783 11 6 -0.000498916 -0.000088525 -0.001298495 12 1 -0.000057237 -0.000007412 -0.000055655 13 1 0.000122588 0.000042968 0.000356955 14 1 -0.000034330 -0.000028462 -0.000164523 15 16 0.000698078 -0.001936572 0.000146676 16 8 -0.003242791 0.000541700 0.001469142 17 8 0.000167598 0.004366938 0.002341373 18 1 0.000116926 0.000041958 -0.000069772 19 1 0.000073117 -0.000128778 -0.000164503 ------------------------------------------------------------------- Cartesian Forces: Max 0.004366938 RMS 0.001094704 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 = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005354143 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 5.91771 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814660 -1.114778 -0.370488 2 6 0 1.596669 -1.554178 0.153352 3 6 0 0.616812 -0.617202 0.505340 4 6 0 0.881920 0.763564 0.377421 5 6 0 2.122833 1.194713 -0.100134 6 6 0 3.078285 0.253641 -0.496492 7 1 0 -1.080531 -0.660004 1.855824 8 1 0 3.561746 -1.842455 -0.685937 9 1 0 1.401527 -2.618845 0.264331 10 6 0 -0.762722 -1.019211 0.859755 11 6 0 -0.272652 1.701206 0.599423 12 1 0 2.334440 2.259024 -0.194198 13 1 0 4.028388 0.587364 -0.910569 14 1 0 -0.052999 2.752305 0.326225 15 16 0 -1.802267 -0.276123 -0.479792 16 8 0 -1.317677 1.347916 -0.320121 17 8 0 -3.181110 -0.504188 -0.067584 18 1 0 -0.663903 1.671278 1.633087 19 1 0 -0.925716 -2.109166 0.889508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417683 1.400692 0.000000 4 C 2.796966 2.435775 1.411793 0.000000 5 C 2.425998 2.810251 2.432640 1.397789 0.000000 6 C 1.399267 2.426045 2.796585 2.418215 1.398429 7 H 4.509523 3.296264 2.169473 2.839619 4.186561 8 H 1.089568 2.156163 3.404853 3.886326 3.411455 9 H 2.159202 1.088077 2.163432 3.423955 3.898249 10 C 3.784216 2.520301 1.479978 2.473011 3.761552 11 C 4.289754 3.780326 2.484957 1.503827 2.546422 12 H 3.412364 3.899437 3.422320 2.161704 1.089212 13 H 2.159193 3.410482 3.885181 3.404442 2.157966 14 H 4.864484 4.614877 3.440103 2.198133 2.709634 15 S 4.693751 3.686063 2.634153 3.003435 4.208790 16 O 4.810780 4.140016 2.878423 2.380391 3.450938 17 O 6.034387 4.896781 3.842554 4.279421 5.569483 18 H 4.886391 4.207537 2.854678 2.188655 3.316182 19 H 4.070234 2.685584 2.180122 3.432544 4.603114 6 7 8 9 10 6 C 0.000000 7 H 4.864554 0.000000 8 H 2.159454 5.423050 0.000000 9 H 3.411971 3.539848 2.484418 0.000000 10 C 4.267656 1.105525 4.665610 2.756326 0.000000 11 C 3.811201 2.794016 5.377015 4.645213 2.776438 12 H 2.160149 4.938152 4.309317 4.987402 4.631420 13 H 1.088819 5.942214 2.484398 4.308197 5.354425 14 H 4.089636 3.878060 5.933184 5.564956 3.874622 15 S 4.909248 2.474544 5.591826 4.038114 1.851275 16 O 4.533544 2.970306 5.841323 4.844672 2.702475 17 O 6.319675 2.852404 6.902132 5.057915 2.640797 18 H 4.533075 2.378669 5.964922 4.954256 2.801168 19 H 4.851379 1.748658 4.763452 2.463063 1.102476 11 12 13 14 15 11 C 0.000000 12 H 2.781713 0.000000 13 H 4.692512 2.485375 0.000000 14 H 1.108014 2.492796 4.782713 0.000000 15 S 2.722913 4.860132 5.909967 3.589008 0.000000 16 O 1.436124 3.766156 5.432078 1.997370 1.702300 17 O 3.710497 6.170306 7.340230 4.532651 1.457099 18 H 1.105637 3.560123 5.446342 1.802695 3.090712 19 H 3.876799 5.557348 5.920701 4.971200 2.450178 16 17 18 19 16 O 0.000000 17 O 2.639403 0.000000 18 H 2.084947 3.736478 0.000000 19 H 3.683511 2.928956 3.861763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2200206 0.7340768 0.6051163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0944682776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000437 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -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) = -0.733749738953E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.02D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.36D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.86D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428001 0.000140557 0.001538533 2 6 0.000719039 -0.000212518 -0.000547214 3 6 0.000074616 -0.000549030 -0.001610999 4 6 -0.000559076 -0.000408625 -0.001789644 5 6 -0.000189727 -0.000123986 -0.000453630 6 6 0.000993961 0.000252764 0.001733887 7 1 0.000085749 -0.000179173 -0.000064162 8 1 0.000173253 0.000049939 0.000269033 9 1 0.000073476 -0.000021828 -0.000072099 10 6 0.000361344 -0.001215821 -0.001182780 11 6 -0.000329292 -0.000190811 -0.001115265 12 1 -0.000048259 -0.000007177 -0.000058615 13 1 0.000106571 0.000045115 0.000312398 14 1 -0.000025765 -0.000033695 -0.000138452 15 16 -0.000375048 -0.001283213 0.000168012 16 8 -0.002496514 0.000262471 0.001133658 17 8 -0.000154988 0.003556919 0.002104941 18 1 0.000103175 0.000021991 -0.000066840 19 1 0.000059486 -0.000103880 -0.000160761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556919 RMS 0.000912350 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006364445 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.18665 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824135 -1.113653 -0.360631 2 6 0 1.601457 -1.555551 0.150224 3 6 0 0.617355 -0.620591 0.495206 4 6 0 0.878768 0.760860 0.366465 5 6 0 2.121855 1.194245 -0.102867 6 6 0 3.084964 0.255239 -0.485693 7 1 0 -1.074378 -0.673212 1.851318 8 1 0 3.576916 -1.839668 -0.666210 9 1 0 1.407477 -2.620644 0.259280 10 6 0 -0.760457 -1.026639 0.851740 11 6 0 -0.274207 1.699708 0.592561 12 1 0 2.330945 2.258950 -0.198592 13 1 0 4.039068 0.591279 -0.888606 14 1 0 -0.054467 2.750089 0.315942 15 16 0 -1.804044 -0.278633 -0.479398 16 8 0 -1.328629 1.348761 -0.315410 17 8 0 -3.182965 -0.488321 -0.057289 18 1 0 -0.656686 1.672528 1.629870 19 1 0 -0.921402 -2.117102 0.876699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417735 1.400579 0.000000 4 C 2.797663 2.436145 1.411849 0.000000 5 C 2.426115 2.810027 2.432045 1.397627 0.000000 6 C 1.399121 2.425726 2.796129 2.418497 1.398523 7 H 4.503899 3.291252 2.168818 2.841854 4.185946 8 H 1.089568 2.156322 3.405002 3.887052 3.411626 9 H 2.159220 1.088092 2.163370 3.424266 3.898060 10 C 3.785064 2.520022 1.479986 2.473400 3.761825 11 C 4.292237 3.782921 2.487599 1.503963 2.545629 12 H 3.412323 3.899262 3.421915 2.161568 1.089256 13 H 2.159078 3.410278 3.884802 3.404623 2.157929 14 H 4.865450 4.616069 3.441652 2.197843 2.707847 15 S 4.704403 3.691122 2.632482 2.998919 4.209968 16 O 4.828144 4.151777 2.884840 2.383943 3.460476 17 O 6.047173 4.906398 3.842549 4.270562 5.565449 18 H 4.882725 4.208213 2.858153 2.187453 3.309293 19 H 4.070251 2.684758 2.180105 3.432728 4.602824 6 7 8 9 10 6 C 0.000000 7 H 4.860429 0.000000 8 H 2.159454 5.416005 0.000000 9 H 3.411694 3.533651 2.484537 0.000000 10 C 4.268396 1.105719 4.666690 2.755322 0.000000 11 C 3.812238 2.802764 5.379855 4.648073 2.781471 12 H 2.160054 4.939223 4.309268 4.987272 4.631960 13 H 1.088841 5.937462 2.484462 4.308058 5.355549 14 H 4.089368 3.888005 5.934429 5.566442 3.879327 15 S 4.918075 2.473932 5.605931 4.042837 1.849463 16 O 4.550230 2.974513 5.861187 4.855175 2.706951 17 O 6.326401 2.850106 6.920471 5.071408 2.642852 18 H 4.525954 2.392906 5.960780 4.956875 2.811006 19 H 4.851298 1.748743 4.763655 2.461390 1.102558 11 12 13 14 15 11 C 0.000000 12 H 2.779477 0.000000 13 H 4.693273 2.484941 0.000000 14 H 1.108199 2.489207 4.782095 0.000000 15 S 2.720906 4.859662 5.921669 3.587024 0.000000 16 O 1.435054 3.772873 5.451101 1.996451 1.703327 17 O 3.697384 6.162034 7.349448 4.518196 1.457246 18 H 1.105910 3.551492 5.437088 1.802834 3.093941 19 H 3.881704 5.557323 5.920971 4.975497 2.449086 16 17 18 19 16 O 0.000000 17 O 2.622986 0.000000 18 H 2.083374 3.727983 0.000000 19 H 3.687704 2.939375 3.872807 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2291418 0.7326595 0.6035094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0517091891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000480 -0.000192 -0.000003 Rot= 1.000000 -0.000023 0.000103 -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) = -0.738522623659E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.03D-07 Max=7.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001349262 0.000171283 0.001423328 2 6 0.000758941 -0.000149871 -0.000420755 3 6 0.000122060 -0.000495700 -0.001434734 4 6 -0.000353374 -0.000380364 -0.001508779 5 6 -0.000056354 -0.000104504 -0.000382414 6 6 0.000950351 0.000276716 0.001513881 7 1 0.000076875 -0.000159673 -0.000070765 8 1 0.000154640 0.000052254 0.000247769 9 1 0.000078917 -0.000016047 -0.000057025 10 6 0.000297271 -0.001014134 -0.001192734 11 6 -0.000188089 -0.000240508 -0.000952400 12 1 -0.000036318 -0.000006721 -0.000051502 13 1 0.000091490 0.000044491 0.000269658 14 1 -0.000017315 -0.000033989 -0.000114299 15 16 -0.001147663 -0.000766297 0.000197069 16 8 -0.001842515 0.000091439 0.000804336 17 8 -0.000375825 0.002808275 0.001954050 18 1 0.000089282 0.000007175 -0.000062135 19 1 0.000048363 -0.000083825 -0.000162549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002808275 RMS 0.000779233 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007315862 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 6.45556 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834338 -1.112193 -0.350153 2 6 0 1.607072 -1.556724 0.147491 3 6 0 0.618207 -0.624027 0.484743 4 6 0 0.876484 0.758020 0.355829 5 6 0 2.121633 1.193868 -0.105387 6 6 0 3.092259 0.257170 -0.474821 7 1 0 -1.068140 -0.686922 1.845769 8 1 0 3.592846 -1.836507 -0.645438 9 1 0 1.414547 -2.622274 0.254766 10 6 0 -0.758308 -1.033839 0.842416 11 6 0 -0.275084 1.697758 0.585789 12 1 0 2.328017 2.258991 -0.202759 13 1 0 4.050036 0.595575 -0.866912 14 1 0 -0.055442 2.747555 0.306245 15 16 0 -1.807946 -0.280208 -0.478890 16 8 0 -1.337824 1.348960 -0.311799 17 8 0 -3.186019 -0.474059 -0.046086 18 1 0 -0.649567 1.672804 1.626317 19 1 0 -0.917318 -2.124784 0.861705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396938 0.000000 3 C 2.417972 1.400541 0.000000 4 C 2.798089 2.436227 1.411871 0.000000 5 C 2.426062 2.809711 2.431725 1.397527 0.000000 6 C 1.399007 2.425544 2.796105 2.418778 1.398570 7 H 4.498028 3.285949 2.167975 2.844177 4.185575 8 H 1.089568 2.156458 3.405274 3.887509 3.411641 9 H 2.159184 1.088104 2.163339 3.424342 3.897772 10 C 3.786220 2.520189 1.480091 2.473878 3.762323 11 C 4.294219 3.785006 2.489752 1.504027 2.544776 12 H 3.412179 3.898989 3.421680 2.161453 1.089294 13 H 2.159036 3.410202 3.884822 3.404837 2.157918 14 H 4.866142 4.616922 3.442852 2.197542 2.706111 15 S 4.718005 3.699216 2.633063 2.996805 4.213550 16 O 4.844138 4.162494 2.890193 2.387068 3.469078 17 O 6.061713 4.917658 3.844009 4.264210 5.563872 18 H 4.878548 4.208230 2.861097 2.186275 3.302686 19 H 4.070486 2.684276 2.179956 3.432811 4.602602 6 7 8 9 10 6 C 0.000000 7 H 4.856477 0.000000 8 H 2.159440 5.408553 0.000000 9 H 3.411483 3.527125 2.484509 0.000000 10 C 4.269506 1.105923 4.668032 2.754951 0.000000 11 C 3.813028 2.811261 5.382177 4.650495 2.785855 12 H 2.159947 4.940521 4.309159 4.987033 4.632550 13 H 1.088848 5.932888 2.484571 4.307960 5.356955 14 H 4.089022 3.897605 5.935429 5.567637 3.883354 15 S 4.929584 2.473211 5.623020 4.050677 1.848121 16 O 4.565546 2.978698 5.879627 4.864899 2.710310 17 O 6.335241 2.847778 6.940353 5.086310 2.645103 18 H 4.518856 2.406588 5.956022 4.958771 2.819972 19 H 4.851465 1.748879 4.764049 2.460379 1.102641 11 12 13 14 15 11 C 0.000000 12 H 2.777215 0.000000 13 H 4.693805 2.484633 0.000000 14 H 1.108359 2.485690 4.781450 0.000000 15 S 2.719478 4.861066 5.935782 3.585395 0.000000 16 O 1.434134 3.778681 5.468525 1.995632 1.703856 17 O 3.686408 6.156192 7.360595 4.505935 1.457389 18 H 1.106146 3.543323 5.427972 1.802960 3.096449 19 H 3.885926 5.557226 5.921408 4.979061 2.448034 16 17 18 19 16 O 0.000000 17 O 2.609565 0.000000 18 H 2.082034 3.720153 0.000000 19 H 3.690641 2.948895 3.883039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2389849 0.7307364 0.6015893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9895616964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.742662232778E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.78D-09 Max=5.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001240538 0.000181457 0.001310394 2 6 0.000749558 -0.000099118 -0.000321536 3 6 0.000143752 -0.000435517 -0.001292905 4 6 -0.000202597 -0.000339587 -0.001272689 5 6 0.000046551 -0.000085677 -0.000293512 6 6 0.000887116 0.000278051 0.001328783 7 1 0.000068202 -0.000147414 -0.000077403 8 1 0.000134866 0.000052405 0.000227232 9 1 0.000078507 -0.000011169 -0.000044100 10 6 0.000240259 -0.000859340 -0.001201821 11 6 -0.000086638 -0.000256540 -0.000817988 12 1 -0.000024442 -0.000005877 -0.000040044 13 1 0.000078944 0.000041906 0.000232426 14 1 -0.000010507 -0.000031399 -0.000093785 15 16 -0.001645396 -0.000373219 0.000203871 16 8 -0.001318102 -0.000005187 0.000498984 17 8 -0.000495249 0.002166474 0.001876604 18 1 0.000074747 -0.000003202 -0.000056483 19 1 0.000039891 -0.000067047 -0.000166028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166474 RMS 0.000686915 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008092408 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 6.72448 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.844855 -1.110512 -0.339313 2 6 0 1.613177 -1.557686 0.145131 3 6 0 0.619261 -0.627363 0.474078 4 6 0 0.874981 0.755195 0.345706 5 6 0 2.122149 1.193592 -0.107443 6 6 0 3.099905 0.259305 -0.463986 7 1 0 -1.062043 -0.701239 1.839211 8 1 0 3.608949 -1.833135 -0.624143 9 1 0 1.422262 -2.623697 0.250805 10 6 0 -0.756318 -1.040784 0.831851 11 6 0 -0.275402 1.695529 0.579164 12 1 0 2.325868 2.259130 -0.206205 13 1 0 4.061016 0.600028 -0.845761 14 1 0 -0.055966 2.744892 0.297303 15 16 0 -1.813624 -0.280890 -0.478341 16 8 0 -1.345186 1.348707 -0.309561 17 8 0 -3.189886 -0.461710 -0.033780 18 1 0 -0.642918 1.672211 1.622418 19 1 0 -0.913471 -2.132191 0.844498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418327 1.400564 0.000000 4 C 2.798306 2.436101 1.411857 0.000000 5 C 2.425894 2.809338 2.431607 1.397484 0.000000 6 C 1.398926 2.425457 2.796380 2.419048 1.398578 7 H 4.491917 3.280276 2.166986 2.846721 4.185561 8 H 1.089565 2.156562 3.405615 3.887755 3.411544 9 H 2.159106 1.088115 2.163334 3.424242 3.897420 10 C 3.787470 2.520571 1.480248 2.474473 3.763015 11 C 4.295750 3.786625 2.491443 1.504031 2.543937 12 H 3.411972 3.898648 3.421569 2.161365 1.089324 13 H 2.159047 3.410207 3.885118 3.405068 2.157925 14 H 4.866639 4.617508 3.443731 2.197248 2.704540 15 S 4.733817 3.709702 2.635540 2.996852 4.219238 16 O 4.858506 4.172023 2.894476 2.389722 3.476683 17 O 6.077203 4.929766 3.846422 4.260049 5.564456 18 H 4.874064 4.207682 2.863533 2.185161 3.296527 19 H 4.070657 2.683863 2.179675 3.432834 4.602392 6 7 8 9 10 6 C 0.000000 7 H 4.852749 0.000000 8 H 2.159417 5.400691 0.000000 9 H 3.411322 3.520035 2.484375 0.000000 10 C 4.270817 1.106135 4.669399 2.754893 0.000000 11 C 3.813607 2.819756 5.384013 4.652483 2.789721 12 H 2.159834 4.942211 4.309014 4.986719 4.633235 13 H 1.088843 5.928584 2.484706 4.307886 5.358484 14 H 4.088670 3.907107 5.936244 5.568579 3.886847 15 S 4.943155 2.472370 5.642253 4.060955 1.847143 16 O 4.579244 2.983231 5.896315 4.873681 2.712794 17 O 6.345583 2.844853 6.960854 5.101675 2.647055 18 H 4.511996 2.419903 5.950871 4.959952 2.828109 19 H 4.851656 1.749043 4.764307 2.459613 1.102735 11 12 13 14 15 11 C 0.000000 12 H 2.775077 0.000000 13 H 4.694151 2.484430 0.000000 14 H 1.108494 2.482462 4.780856 0.000000 15 S 2.718580 4.864273 5.951673 3.584179 0.000000 16 O 1.433372 3.783674 5.484073 1.994920 1.703968 17 O 3.677445 6.152743 7.373072 4.495928 1.457542 18 H 1.106341 3.535820 5.419270 1.803076 3.098120 19 H 3.889598 5.557067 5.921783 4.982035 2.446935 16 17 18 19 16 O 0.000000 17 O 2.599343 0.000000 18 H 2.080955 3.712635 0.000000 19 H 3.692543 2.957017 3.892536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2491727 0.7284601 0.5994537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9129861751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 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) = -0.746327439654E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.97D-08 Max=2.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001117675 0.000177738 0.001196648 2 6 0.000707472 -0.000061383 -0.000252654 3 6 0.000150366 -0.000376146 -0.001169967 4 6 -0.000099672 -0.000295068 -0.001075158 5 6 0.000116934 -0.000068880 -0.000200383 6 6 0.000815377 0.000264872 0.001182247 7 1 0.000059762 -0.000138848 -0.000083240 8 1 0.000115986 0.000050460 0.000206279 9 1 0.000074000 -0.000007420 -0.000035028 10 6 0.000193397 -0.000740622 -0.001199005 11 6 -0.000024123 -0.000252828 -0.000713553 12 1 -0.000014383 -0.000004697 -0.000027487 13 1 0.000068943 0.000038301 0.000202301 14 1 -0.000005733 -0.000027600 -0.000077410 15 16 -0.001918095 -0.000093833 0.000187785 16 8 -0.000924054 -0.000057165 0.000230538 17 8 -0.000527616 0.001655746 0.001847242 18 1 0.000060108 -0.000009928 -0.000050872 19 1 0.000033656 -0.000052698 -0.000168281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918095 RMS 0.000622803 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008679753 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26900 NET REACTION COORDINATE UP TO THIS POINT = 6.99347 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855314 -1.108714 -0.328400 2 6 0 1.619451 -1.558458 0.143034 3 6 0 0.620428 -0.630504 0.463379 4 6 0 0.874101 0.752495 0.336229 5 6 0 2.123290 1.193414 -0.108854 6 6 0 3.107661 0.261536 -0.453216 7 1 0 -1.056276 -0.716113 1.831756 8 1 0 3.624711 -1.829693 -0.602912 9 1 0 1.430160 -2.624915 0.247219 10 6 0 -0.754498 -1.047464 0.820246 11 6 0 -0.275353 1.693161 0.572682 12 1 0 2.324538 2.259353 -0.208608 13 1 0 4.071806 0.604476 -0.825199 14 1 0 -0.056164 2.742236 0.289126 15 16 0 -1.820613 -0.280818 -0.477824 16 8 0 -1.350860 1.348146 -0.308827 17 8 0 -3.194123 -0.451233 -0.020272 18 1 0 -0.637067 1.670919 1.618153 19 1 0 -0.909851 -2.139302 0.825353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418742 1.400630 0.000000 4 C 2.798399 2.435852 1.411809 0.000000 5 C 2.425665 2.808933 2.431609 1.397491 0.000000 6 C 1.398872 2.425420 2.796821 2.419308 1.398559 7 H 4.485638 3.274270 2.165900 2.849521 4.185917 8 H 1.089560 2.156635 3.405987 3.887871 3.411384 9 H 2.158997 1.088124 2.163345 3.424036 3.897031 10 C 3.788652 2.520985 1.480416 2.475169 3.763831 11 C 4.296921 3.787863 2.492748 1.503997 2.543172 12 H 3.411737 3.898267 3.421525 2.161304 1.089347 13 H 2.159092 3.410250 3.885565 3.405311 2.157942 14 H 4.867017 4.617900 3.444346 2.196971 2.703193 15 S 4.751003 3.721810 2.639474 2.998650 4.226567 16 O 4.871185 4.180344 2.897816 2.391934 3.483338 17 O 6.092858 4.941975 3.849268 4.257524 5.566650 18 H 4.869512 4.206747 2.865545 2.184138 3.290916 19 H 4.070593 2.683338 2.179277 3.432815 4.602138 6 7 8 9 10 6 C 0.000000 7 H 4.849254 0.000000 8 H 2.159396 5.392524 0.000000 9 H 3.411190 3.512356 2.484181 0.000000 10 C 4.272172 1.106353 4.670624 2.754894 0.000000 11 C 3.814027 2.828376 5.385446 4.654082 2.793187 12 H 2.159719 4.944329 4.308855 4.986358 4.634009 13 H 1.088832 5.924575 2.484851 4.307823 5.360000 14 H 4.088365 3.916646 5.936927 5.569310 3.889934 15 S 4.958088 2.471407 5.662704 4.072836 1.846438 16 O 4.591294 2.988317 5.911130 4.881441 2.714664 17 O 6.356726 2.840873 6.981126 5.116682 2.648346 18 H 4.505543 2.432958 5.945601 4.960551 2.835498 19 H 4.851717 1.749215 4.764247 2.458802 1.102846 11 12 13 14 15 11 C 0.000000 12 H 2.773161 0.000000 13 H 4.694369 2.484301 0.000000 14 H 1.108606 2.479648 4.780363 0.000000 15 S 2.718085 4.869006 5.968669 3.583343 0.000000 16 O 1.432763 3.787993 5.497726 1.994310 1.703747 17 O 3.670047 6.151290 7.386214 4.487847 1.457713 18 H 1.106500 3.529081 5.411169 1.803187 3.098900 19 H 3.892840 5.556844 5.921954 4.984549 2.445755 16 17 18 19 16 O 0.000000 17 O 2.592036 0.000000 18 H 2.080129 3.704930 0.000000 19 H 3.693663 2.963538 3.901374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2593881 0.7259914 0.5972106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8281390732 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.749635489607E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.86D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.42D-09 Max=5.43D-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 6 0.000992973 0.000167348 0.001083688 2 6 0.000647810 -0.000035169 -0.000211228 3 6 0.000147405 -0.000322401 -0.001060763 4 6 -0.000034191 -0.000252867 -0.000911024 5 6 0.000159069 -0.000054030 -0.000111106 6 6 0.000741930 0.000245791 0.001069563 7 1 0.000051953 -0.000131805 -0.000087477 8 1 0.000099255 0.000046998 0.000185181 9 1 0.000067322 -0.000004753 -0.000029837 10 6 0.000156245 -0.000649189 -0.001179857 11 6 0.000007649 -0.000238968 -0.000635465 12 1 -0.000006728 -0.000003351 -0.000015368 13 1 0.000060711 0.000034463 0.000179014 14 1 -0.000002783 -0.000023715 -0.000064896 15 16 -0.002028591 0.000087453 0.000161253 16 8 -0.000638030 -0.000086821 0.000004090 17 8 -0.000497339 0.001275407 0.001838249 18 1 0.000046213 -0.000013845 -0.000046134 19 1 0.000029127 -0.000040546 -0.000167882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028591 RMS 0.000575333 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009162801 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 7.26257 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865454 -1.106868 -0.317655 2 6 0 1.625648 -1.559071 0.141051 3 6 0 0.621641 -0.633417 0.452774 4 6 0 0.873670 0.749974 0.327457 5 6 0 2.124906 1.193332 -0.109514 6 6 0 3.115343 0.263799 -0.442486 7 1 0 -1.050938 -0.731427 1.823565 8 1 0 3.639790 -1.826262 -0.582224 9 1 0 1.437893 -2.625953 0.243739 10 6 0 -0.752837 -1.053897 0.807859 11 6 0 -0.275127 1.690751 0.566301 12 1 0 2.323948 2.259654 -0.209791 13 1 0 4.082280 0.608842 -0.805121 14 1 0 -0.056170 2.739661 0.281605 15 16 0 -1.828467 -0.280185 -0.477381 16 8 0 -1.355084 1.347354 -0.309611 17 8 0 -3.198352 -0.442333 -0.005574 18 1 0 -0.632228 1.669114 1.613503 19 1 0 -0.906431 -2.146117 0.804688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419176 1.400727 0.000000 4 C 2.798434 2.435551 1.411734 0.000000 5 C 2.425417 2.808516 2.431663 1.397534 0.000000 6 C 1.398841 2.425400 2.797327 2.419561 1.398523 7 H 4.479275 3.268021 2.164761 2.852543 4.186583 8 H 1.089551 2.156684 3.406365 3.887921 3.411198 9 H 2.158868 1.088133 2.163368 3.423775 3.896628 10 C 3.789673 2.521315 1.480567 2.475937 3.764707 11 C 4.297825 3.788816 2.493760 1.503942 2.542501 12 H 3.411500 3.897868 3.421505 2.161267 1.089365 13 H 2.159154 3.410297 3.886068 3.405558 2.157964 14 H 4.867318 4.618156 3.444762 2.196716 2.702074 15 S 4.768838 3.734825 2.644427 3.001756 4.235061 16 O 4.882234 4.187502 2.900367 2.393755 3.489140 17 O 6.108089 4.953744 3.852135 4.256039 5.569855 18 H 4.865103 4.205627 2.867251 2.183223 3.285871 19 H 4.070235 2.682622 2.178787 3.432762 4.601814 6 7 8 9 10 6 C 0.000000 7 H 4.845963 0.000000 8 H 2.159381 5.384181 0.000000 9 H 3.411072 3.504191 2.483963 0.000000 10 C 4.273466 1.106575 4.671622 2.754794 0.000000 11 C 3.814332 2.837171 5.386563 4.655364 2.796363 12 H 2.159604 4.946812 4.308695 4.985974 4.634850 13 H 1.088818 5.920830 2.484997 4.307759 5.361414 14 H 4.088117 3.926277 5.937506 5.569872 3.892733 15 S 4.973771 2.470328 5.683589 4.085554 1.845928 16 O 4.601790 2.994040 5.924097 4.888158 2.716146 17 O 6.368066 2.835615 7.000569 5.130801 2.648816 18 H 4.499588 2.445821 5.940455 4.960771 2.842252 19 H 4.851578 1.749383 4.763818 2.457796 1.102972 11 12 13 14 15 11 C 0.000000 12 H 2.771490 0.000000 13 H 4.694499 2.484216 0.000000 14 H 1.108696 2.477265 4.779972 0.000000 15 S 2.717853 4.874929 5.986210 3.582816 0.000000 16 O 1.432289 3.791772 5.509615 1.993799 1.703268 17 O 3.663651 6.151279 7.399449 4.481168 1.457902 18 H 1.106626 3.523083 5.403749 1.803293 3.098798 19 H 3.895758 5.556558 5.921868 4.986722 2.444495 16 17 18 19 16 O 0.000000 17 O 2.587094 0.000000 18 H 2.079524 3.696568 0.000000 19 H 3.694225 2.968553 3.909649 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2694230 0.7234630 0.5949518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7407063255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000498 -0.000210 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 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) = -0.752664954737E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.55D-08 Max=7.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.27D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000874352 0.000155450 0.000974253 2 6 0.000581999 -0.000017558 -0.000191332 3 6 0.000138538 -0.000276233 -0.000963513 4 6 0.000005016 -0.000215811 -0.000774640 5 6 0.000179912 -0.000040671 -0.000029721 6 6 0.000670771 0.000226590 0.000982664 7 1 0.000045130 -0.000125255 -0.000089776 8 1 0.000084987 0.000042808 0.000164658 9 1 0.000059963 -0.000002940 -0.000027771 10 6 0.000127199 -0.000577995 -0.001144927 11 6 0.000018671 -0.000221103 -0.000577712 12 1 -0.000001344 -0.000002022 -0.000004308 13 1 0.000053544 0.000030892 0.000161283 14 1 -0.000001237 -0.000020307 -0.000055579 15 16 -0.002034905 0.000190822 0.000136517 16 8 -0.000431510 -0.000107867 -0.000181878 17 8 -0.000430567 0.001007483 0.001829047 18 1 0.000033658 -0.000015755 -0.000042595 19 1 0.000025826 -0.000030528 -0.000164669 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034905 RMS 0.000536952 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009638131 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.53174 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875123 -1.105005 -0.307249 2 6 0 1.631614 -1.559555 0.139031 3 6 0 0.622849 -0.636104 0.442344 4 6 0 0.873537 0.747646 0.319392 5 6 0 2.126856 1.193345 -0.109376 6 6 0 3.122835 0.266074 -0.431751 7 1 0 -1.046039 -0.747054 1.814813 8 1 0 3.654008 -1.822870 -0.562404 9 1 0 1.445254 -2.626844 0.240097 10 6 0 -0.751317 -1.060118 0.794941 11 6 0 -0.274872 1.688355 0.559964 12 1 0 2.323970 2.260037 -0.209674 13 1 0 4.092376 0.613117 -0.785368 14 1 0 -0.056103 2.737195 0.274586 15 16 0 -1.836836 -0.279189 -0.477013 16 8 0 -1.358096 1.346349 -0.311858 17 8 0 -3.202314 -0.434606 0.010221 18 1 0 -0.628508 1.666968 1.608451 19 1 0 -0.903172 -2.152658 0.782940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397174 0.000000 3 C 2.419606 1.400845 0.000000 4 C 2.798453 2.435239 1.411640 0.000000 5 C 2.425174 2.808101 2.431731 1.397604 0.000000 6 C 1.398828 2.425377 2.797838 2.419808 1.398475 7 H 4.472894 3.261630 2.163601 2.855729 4.187471 8 H 1.089540 2.156716 3.406736 3.887947 3.411009 9 H 2.158728 1.088141 2.163400 3.423497 3.896224 10 C 3.790501 2.521510 1.480691 2.476754 3.765603 11 C 4.298532 3.789563 2.494563 1.503878 2.541918 12 H 3.411275 3.897465 3.421487 2.161248 1.089378 13 H 2.159223 3.410332 3.886572 3.405806 2.157985 14 H 4.867557 4.618314 3.445035 2.196484 2.701149 15 S 4.786788 3.748199 2.650029 3.005790 4.244333 16 O 4.891758 4.193560 2.902255 2.395227 3.494181 17 O 6.122537 4.964772 3.854764 4.255099 5.573561 18 H 4.860984 4.204497 2.868770 2.182422 3.281353 19 H 4.069595 2.681703 2.178229 3.432687 4.601417 6 7 8 9 10 6 C 0.000000 7 H 4.842829 0.000000 8 H 2.159375 5.375777 0.000000 9 H 3.410958 3.495694 2.483742 0.000000 10 C 4.274648 1.106801 4.672372 2.754524 0.000000 11 C 3.814550 2.846148 5.387439 4.656403 2.799342 12 H 2.159489 4.949556 4.308544 4.985584 4.635739 13 H 1.088803 5.917289 2.485138 4.307688 5.362690 14 H 4.087909 3.936021 5.937985 5.570294 3.895341 15 S 4.989759 2.469154 5.704350 4.098517 1.845554 16 O 4.610870 3.000407 5.935310 4.893842 2.717401 17 O 6.379169 2.829080 7.018855 5.143796 2.648478 18 H 4.494164 2.458540 5.935615 4.960817 2.848487 19 H 4.851234 1.749542 4.763045 2.456549 1.103108 11 12 13 14 15 11 C 0.000000 12 H 2.770044 0.000000 13 H 4.694562 2.484156 0.000000 14 H 1.108768 2.475265 4.779654 0.000000 15 S 2.717771 4.881746 6.003903 3.582524 0.000000 16 O 1.431928 3.795113 5.519918 1.993378 1.702598 17 O 3.657745 6.152176 7.412367 4.475361 1.458109 18 H 1.106725 3.517732 5.397010 1.803394 3.097860 19 H 3.898443 5.556223 5.921537 4.988649 2.443173 16 17 18 19 16 O 0.000000 17 O 2.583926 0.000000 18 H 2.079106 3.687197 0.000000 19 H 3.694400 2.972348 3.917455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2791671 0.7209666 0.5927420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6549632236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000470 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.755466900699E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.11D-08 Max=8.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000765902 0.000144723 0.000870527 2 6 0.000517291 -0.000005730 -0.000186433 3 6 0.000126557 -0.000237580 -0.000876952 4 6 0.000027205 -0.000184534 -0.000660494 5 6 0.000186279 -0.000028504 0.000042209 6 6 0.000604132 0.000209952 0.000913803 7 1 0.000039425 -0.000118836 -0.000090273 8 1 0.000072997 0.000038516 0.000145301 9 1 0.000052837 -0.000001688 -0.000027878 10 6 0.000104522 -0.000521568 -0.001097495 11 6 0.000017334 -0.000202827 -0.000534294 12 1 0.000002184 -0.000000826 0.000005494 13 1 0.000047058 0.000027790 0.000147623 14 1 -0.000000665 -0.000017534 -0.000048706 15 16 -0.001980602 0.000237168 0.000120185 16 8 -0.000280234 -0.000127172 -0.000332155 17 8 -0.000348281 0.000827461 0.001808867 18 1 0.000022684 -0.000016347 -0.000040175 19 1 0.000023375 -0.000022463 -0.000159154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001980602 RMS 0.000503743 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010166575 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 7.80096 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884249 -1.103129 -0.297296 2 6 0 1.637267 -1.559932 0.136851 3 6 0 0.624020 -0.638589 0.432130 4 6 0 0.873590 0.745502 0.312013 5 6 0 2.129021 1.193460 -0.108428 6 6 0 3.130069 0.268365 -0.420971 7 1 0 -1.041542 -0.762888 1.805663 8 1 0 3.667299 -1.819516 -0.543657 9 1 0 1.452142 -2.627618 0.236068 10 6 0 -0.749914 -1.066170 0.781705 11 6 0 -0.274690 1.685997 0.553621 12 1 0 2.324470 2.260514 -0.208234 13 1 0 4.102068 0.617327 -0.765798 14 1 0 -0.056051 2.734835 0.267918 15 16 0 -1.845473 -0.278003 -0.476693 16 8 0 -1.360092 1.345112 -0.315483 17 8 0 -3.205859 -0.427652 0.026968 18 1 0 -0.625940 1.664613 1.602990 19 1 0 -0.900033 -2.158954 0.760488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397181 0.000000 3 C 2.420020 1.400976 0.000000 4 C 2.798472 2.434936 1.411531 0.000000 5 C 2.424946 2.807695 2.431796 1.397692 0.000000 6 C 1.398828 2.425344 2.798326 2.420046 1.398420 7 H 4.466547 3.255186 2.162439 2.859014 4.188498 8 H 1.089528 2.156734 3.407095 3.887968 3.410827 9 H 2.158581 1.088149 2.163438 3.423219 3.895828 10 C 3.791141 2.521562 1.480785 2.477606 3.766501 11 C 4.299090 3.790163 2.495223 1.503812 2.541403 12 H 3.411068 3.897069 3.421461 2.161243 1.089388 13 H 2.159293 3.410348 3.887052 3.406050 2.158003 14 H 4.867730 4.618391 3.445207 2.196275 2.700373 15 S 4.804507 3.761550 2.656007 3.010469 4.254107 16 O 4.899862 4.198577 2.903565 2.396376 3.498540 17 O 6.136027 4.974937 3.857022 4.254344 5.577390 18 H 4.857253 4.203494 2.870200 2.181737 3.277308 19 H 4.068717 2.680605 2.177629 3.432599 4.600963 6 7 8 9 10 6 C 0.000000 7 H 4.839806 0.000000 8 H 2.159378 5.367397 0.000000 9 H 3.410844 3.487020 2.483530 0.000000 10 C 4.275708 1.107031 4.672888 2.754068 0.000000 11 C 3.814694 2.855295 5.388127 4.657259 2.802192 12 H 2.159376 4.952452 4.308404 4.985198 4.636663 13 H 1.088789 5.913893 2.485271 4.307610 5.363828 14 H 4.087713 3.945874 5.938358 5.570598 3.897828 15 S 5.005761 2.467907 5.724631 4.111324 1.845270 16 O 4.618664 3.007390 5.944879 4.898515 2.718532 17 O 6.389763 2.821419 7.035850 5.155632 2.647451 18 H 4.489268 2.471146 5.931201 4.960861 2.854304 19 H 4.850716 1.749691 4.761988 2.455074 1.103251 11 12 13 14 15 11 C 0.000000 12 H 2.768777 0.000000 13 H 4.694564 2.484109 0.000000 14 H 1.108824 2.473576 4.779368 0.000000 15 S 2.717757 4.889230 6.021498 3.582411 0.000000 16 O 1.431657 3.798087 5.528801 1.993041 1.701789 17 O 3.651934 6.153543 7.424705 4.469975 1.458327 18 H 1.106801 3.512912 5.390920 1.803487 3.096142 19 H 3.900961 5.555857 5.921004 4.990401 2.441813 16 17 18 19 16 O 0.000000 17 O 2.582018 0.000000 18 H 2.078845 3.676601 0.000000 19 H 3.694299 2.975280 3.924869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2885747 0.7185568 0.5906219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5736810004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000438 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.758075693604E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.53D-08 Max=9.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000669133 0.000136082 0.000773875 2 6 0.000457508 0.000002414 -0.000190776 3 6 0.000113427 -0.000205466 -0.000799815 4 6 0.000038895 -0.000158607 -0.000564025 5 6 0.000183476 -0.000017415 0.000104443 6 6 0.000543034 0.000196422 0.000857011 7 1 0.000034782 -0.000112482 -0.000089324 8 1 0.000062966 0.000034480 0.000127442 9 1 0.000046396 -0.000000755 -0.000029291 10 6 0.000086674 -0.000475836 -0.001041713 11 6 0.000009421 -0.000185953 -0.000500477 12 1 0.000004316 0.000000171 0.000014023 13 1 0.000041104 0.000025167 0.000136775 14 1 -0.000000719 -0.000015365 -0.000043601 15 16 -0.001894342 0.000244997 0.000113597 16 8 -0.000166948 -0.000147243 -0.000452070 17 8 -0.000263917 0.000711606 0.001774601 18 1 0.000013296 -0.000016146 -0.000038626 19 1 0.000021499 -0.000016070 -0.000152051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001894342 RMS 0.000473944 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010761834 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.07022 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892812 -1.101235 -0.287867 2 6 0 1.642573 -1.560219 0.134420 3 6 0 0.625133 -0.640898 0.422153 4 6 0 0.873751 0.743524 0.305290 5 6 0 2.131313 1.193678 -0.106681 6 6 0 3.137009 0.270687 -0.410122 7 1 0 -1.037390 -0.778837 1.796256 8 1 0 3.679663 -1.816185 -0.526099 9 1 0 1.458528 -2.628296 0.231494 10 6 0 -0.748611 -1.072086 0.768326 11 6 0 -0.274645 1.683684 0.547237 12 1 0 2.325329 2.261095 -0.205485 13 1 0 4.111346 0.621508 -0.746311 14 1 0 -0.056076 2.732567 0.261477 15 16 0 -1.854215 -0.276764 -0.476387 16 8 0 -1.361223 1.343611 -0.320388 17 8 0 -3.208914 -0.421129 0.044505 18 1 0 -0.624508 1.662146 1.597124 19 1 0 -0.896977 -2.165032 0.737643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397172 0.000000 3 C 2.420415 1.401116 0.000000 4 C 2.798496 2.434649 1.411414 0.000000 5 C 2.424734 2.807302 2.431854 1.397792 0.000000 6 C 1.398839 2.425301 2.798784 2.420274 1.398360 7 H 4.460268 3.248762 2.161288 2.862345 4.189590 8 H 1.089515 2.156743 3.407438 3.887989 3.410655 9 H 2.158430 1.088156 2.163481 3.422949 3.895445 10 C 3.791616 2.521481 1.480854 2.478487 3.767398 11 C 4.299530 3.790653 2.495781 1.503746 2.540935 12 H 3.410878 3.896683 3.421426 2.161248 1.089396 13 H 2.159361 3.410346 3.887500 3.406285 2.158016 14 H 4.867829 4.618394 3.445305 2.196085 2.699702 15 S 4.821779 3.774634 2.662167 3.015593 4.264190 16 O 4.906643 4.202603 2.904350 2.397225 3.502279 17 O 6.148502 4.984229 3.858864 4.253537 5.581083 18 H 4.853968 4.202713 2.871614 2.181165 3.273678 19 H 4.067657 2.679364 2.177002 3.432506 4.600473 6 7 8 9 10 6 C 0.000000 7 H 4.836859 0.000000 8 H 2.159389 5.359105 0.000000 9 H 3.410729 3.478302 2.483327 0.000000 10 C 4.276660 1.107261 4.673203 2.753441 0.000000 11 C 3.814771 2.864584 5.388662 4.657977 2.804959 12 H 2.159264 4.955405 4.308274 4.984821 4.637619 13 H 1.088775 5.910592 2.485395 4.307525 5.364845 14 H 4.087503 3.955816 5.938616 5.570797 3.900242 15 S 5.021594 2.466614 5.744222 4.123719 1.845050 16 O 4.625290 3.014935 5.952912 4.902205 2.719593 17 O 6.399690 2.812846 7.051543 5.166388 2.645894 18 H 4.484886 2.483651 5.927288 4.961036 2.859778 19 H 4.850065 1.749832 4.760711 2.453406 1.103396 11 12 13 14 15 11 C 0.000000 12 H 2.767645 0.000000 13 H 4.694508 2.484069 0.000000 14 H 1.108867 2.472130 4.779081 0.000000 15 S 2.717757 4.897214 6.038846 3.582432 0.000000 16 O 1.431458 3.800743 5.536412 1.992780 1.700880 17 O 3.645945 6.155052 7.436309 4.464669 1.458554 18 H 1.106857 3.508515 5.385437 1.803571 3.093703 19 H 3.903353 5.555479 5.920323 4.992026 2.440436 16 17 18 19 16 O 0.000000 17 O 2.580972 0.000000 18 H 2.078717 3.664672 0.000000 19 H 3.693985 2.977698 3.931951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2976342 0.7162626 0.5886143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4984530228 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000405 -0.000205 -0.000121 Rot= 1.000000 -0.000139 0.000122 -0.000049 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) = -0.760516229991E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.74D-08 Max=9.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000584092 0.000129517 0.000685053 2 6 0.000404151 0.000008225 -0.000199872 3 6 0.000100367 -0.000178769 -0.000730923 4 6 0.000044252 -0.000137220 -0.000481832 5 6 0.000175115 -0.000007435 0.000157313 6 6 0.000487700 0.000185471 0.000808210 7 1 0.000031039 -0.000106242 -0.000087326 8 1 0.000054580 0.000030852 0.000111221 9 1 0.000040795 0.000000025 -0.000031330 10 6 0.000072413 -0.000437904 -0.000981507 11 6 -0.000001505 -0.000171156 -0.000472971 12 1 0.000005433 0.000000938 0.000021321 13 1 0.000035644 0.000022944 0.000127821 14 1 -0.000001147 -0.000013701 -0.000039734 15 16 -0.001793442 0.000229082 0.000115093 16 8 -0.000080409 -0.000168197 -0.000546248 17 8 -0.000184474 0.000640114 0.001727451 18 1 0.000005387 -0.000015508 -0.000037702 19 1 0.000020008 -0.000011036 -0.000144037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793442 RMS 0.000446810 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 = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011407998 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.33949 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900817 -1.099313 -0.279002 2 6 0 1.647526 -1.560426 0.131684 3 6 0 0.626177 -0.643057 0.412427 4 6 0 0.873966 0.741690 0.299189 5 6 0 2.133666 1.194001 -0.104163 6 6 0 3.143637 0.273054 -0.399198 7 1 0 -1.033524 -0.794833 1.786703 8 1 0 3.691134 -1.812862 -0.509786 9 1 0 1.464422 -2.628895 0.226279 10 6 0 -0.747391 -1.077895 0.754936 11 6 0 -0.274775 1.681414 0.540792 12 1 0 2.326445 2.261786 -0.201468 13 1 0 4.120210 0.625691 -0.726849 14 1 0 -0.056222 2.730371 0.255171 15 16 0 -1.862954 -0.275570 -0.476062 16 8 0 -1.361608 1.341816 -0.326468 17 8 0 -3.211451 -0.414773 0.062673 18 1 0 -0.624169 1.659633 1.590870 19 1 0 -0.893978 -2.170915 0.714641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397150 0.000000 3 C 2.420792 1.401263 0.000000 4 C 2.798522 2.434377 1.411292 0.000000 5 C 2.424537 2.806924 2.431906 1.397899 0.000000 6 C 1.398857 2.425249 2.799214 2.420489 1.398295 7 H 4.454086 3.242414 2.160157 2.865679 4.190695 8 H 1.089501 2.156744 3.407768 3.888009 3.410493 9 H 2.158277 1.088164 2.163529 3.422689 3.895075 10 C 3.791953 2.521290 1.480907 2.479394 3.768295 11 C 4.299871 3.791060 2.496268 1.503681 2.540497 12 H 3.410704 3.896309 3.421387 2.161260 1.089402 13 H 2.159427 3.410330 3.887921 3.406510 2.158025 14 H 4.867844 4.618327 3.445346 2.195914 2.699103 15 S 4.838481 3.787305 2.668376 3.021020 4.274449 16 O 4.912193 4.205687 2.904648 2.397789 3.505454 17 O 6.159964 4.992689 3.860289 4.252526 5.584466 18 H 4.851158 4.202214 2.873060 2.180703 3.270413 19 H 4.066464 2.678018 2.176363 3.432419 4.599970 6 7 8 9 10 6 C 0.000000 7 H 4.833965 0.000000 8 H 2.159405 5.350947 0.000000 9 H 3.410614 3.469645 2.483133 0.000000 10 C 4.277521 1.107493 4.673350 2.752670 0.000000 11 C 3.814786 2.873985 5.389073 4.658592 2.807670 12 H 2.159155 4.958340 4.308153 4.984456 4.638604 13 H 1.088762 5.907351 2.485510 4.307434 5.365764 14 H 4.087260 3.965825 5.938754 5.570899 3.902611 15 S 5.037146 2.465298 5.763011 4.135559 1.844874 16 O 4.630850 3.022979 5.959514 4.904949 2.720607 17 O 6.408866 2.803585 7.065978 5.176185 2.643965 18 H 4.480996 2.496062 5.923919 4.961430 2.864966 19 H 4.849326 1.749969 4.759273 2.451590 1.103541 11 12 13 14 15 11 C 0.000000 12 H 2.766610 0.000000 13 H 4.694396 2.484033 0.000000 14 H 1.108898 2.470869 4.778767 0.000000 15 S 2.717736 4.905573 6.055857 3.582550 0.000000 16 O 1.431319 3.803118 5.542876 1.992592 1.699902 17 O 3.639596 6.156463 7.447090 4.459199 1.458786 18 H 1.106894 3.504453 5.380519 1.803645 3.090600 19 H 3.905646 5.555108 5.919542 4.993551 2.439061 16 17 18 19 16 O 0.000000 17 O 2.580495 0.000000 18 H 2.078704 3.651380 0.000000 19 H 3.693490 2.979895 3.938740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063480 0.7140969 0.5867309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4300744711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000372 -0.000200 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 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) = -0.762807919504E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.86D-08 Max=9.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000510039 0.000124592 0.000604450 2 6 0.000357466 0.000012497 -0.000210542 3 6 0.000088032 -0.000156438 -0.000669259 4 6 0.000045720 -0.000119589 -0.000411495 5 6 0.000163552 0.000001314 0.000201318 6 6 0.000437877 0.000176312 0.000764794 7 1 0.000028011 -0.000100194 -0.000084637 8 1 0.000047563 0.000027672 0.000096676 9 1 0.000036033 0.000000747 -0.000033514 10 6 0.000060810 -0.000405767 -0.000920078 11 6 -0.000013366 -0.000158465 -0.000449660 12 1 0.000005831 0.000001460 0.000027448 13 1 0.000030661 0.000021019 0.000120140 14 1 -0.000001777 -0.000012439 -0.000036738 15 16 -0.001687781 0.000200387 0.000122030 16 8 -0.000013570 -0.000189150 -0.000618347 17 8 -0.000112696 0.000597771 0.001670285 18 1 -0.000001172 -0.000014651 -0.000037212 19 1 0.000018767 -0.000007077 -0.000135658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001687781 RMS 0.000421977 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012084585 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.60878 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908288 -1.097356 -0.270717 2 6 0 1.652139 -1.560560 0.128618 3 6 0 0.627148 -0.645088 0.402955 4 6 0 0.874199 0.739983 0.293673 5 6 0 2.136027 1.194426 -0.100917 6 6 0 3.149946 0.275475 -0.388205 7 1 0 -1.029893 -0.810820 1.777089 8 1 0 3.701765 -1.809534 -0.494730 9 1 0 1.469859 -2.629424 0.220384 10 6 0 -0.746242 -1.083617 0.741629 11 6 0 -0.275098 1.679181 0.534276 12 1 0 2.327736 2.262586 -0.196248 13 1 0 4.128660 0.629898 -0.707390 14 1 0 -0.056514 2.728229 0.248931 15 16 0 -1.871619 -0.274486 -0.475691 16 8 0 -1.361348 1.339707 -0.333612 17 8 0 -3.213463 -0.408392 0.081326 18 1 0 -0.624857 1.657123 1.584249 19 1 0 -0.891017 -2.176623 0.691655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397117 0.000000 3 C 2.421153 1.401413 0.000000 4 C 2.798548 2.434118 1.411169 0.000000 5 C 2.424352 2.806560 2.431957 1.398009 0.000000 6 C 1.398881 2.425192 2.799622 2.420693 1.398227 7 H 4.448020 3.236180 2.159050 2.868985 4.191773 8 H 1.089488 2.156738 3.408085 3.888026 3.410337 9 H 2.158121 1.088171 2.163581 3.422438 3.894719 10 C 3.792180 2.521010 1.480949 2.480325 3.769196 11 C 4.300130 3.791401 2.496702 1.503618 2.540074 12 H 3.410543 3.895949 3.421346 2.161276 1.089407 13 H 2.159491 3.410304 3.888321 3.406723 2.158029 14 H 4.867770 4.618191 3.445342 2.195758 2.698552 15 S 4.854548 3.799480 2.674546 3.026646 4.284785 16 O 4.916608 4.207887 2.904490 2.398088 3.508117 17 O 6.170449 5.000381 3.861316 4.251216 5.587421 18 H 4.848832 4.202030 2.874569 2.180345 3.267469 19 H 4.065181 2.676600 2.175723 3.432341 4.599471 6 7 8 9 10 6 C 0.000000 7 H 4.831106 0.000000 8 H 2.159424 5.342956 0.000000 9 H 3.410500 3.461128 2.482944 0.000000 10 C 4.278311 1.107724 4.673362 2.751785 0.000000 11 C 3.814746 2.883471 5.389381 4.659128 2.810343 12 H 2.159049 4.961205 4.308040 4.984104 4.639615 13 H 1.088749 5.904148 2.485617 4.307338 5.366606 14 H 4.086972 3.975877 5.938770 5.570913 3.904952 15 S 5.052349 2.463975 5.780947 4.146773 1.844731 16 O 4.635445 3.031450 5.964797 4.906796 2.721581 17 O 6.417251 2.793839 7.079225 5.185154 2.641800 18 H 4.477574 2.508382 5.921109 4.962101 2.869912 19 H 4.848532 1.750105 4.757722 2.449666 1.103684 11 12 13 14 15 11 C 0.000000 12 H 2.765640 0.000000 13 H 4.694231 2.484002 0.000000 14 H 1.108919 2.469748 4.778412 0.000000 15 S 2.717670 4.914204 6.072474 3.582734 0.000000 16 O 1.431228 3.805248 5.548309 1.992471 1.698877 17 O 3.632783 6.157601 7.457002 4.453404 1.459022 18 H 1.106916 3.500652 5.376126 1.803707 3.086889 19 H 3.907857 5.554756 5.918703 4.994994 2.437704 16 17 18 19 16 O 0.000000 17 O 2.580378 0.000000 18 H 2.078789 3.636758 0.000000 19 H 3.692825 2.982096 3.945272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3147223 0.7120636 0.5849763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3688341058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000340 -0.000195 -0.000145 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.764966584171E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.94D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445922 0.000120786 0.000532180 2 6 0.000317050 0.000015703 -0.000220686 3 6 0.000076737 -0.000137653 -0.000613960 4 6 0.000044745 -0.000105029 -0.000351304 5 6 0.000150262 0.000008707 0.000236993 6 6 0.000393099 0.000168202 0.000725160 7 1 0.000025530 -0.000094412 -0.000081551 8 1 0.000041672 0.000024926 0.000083785 9 1 0.000032025 0.000001458 -0.000035527 10 6 0.000051174 -0.000378056 -0.000859791 11 6 -0.000024976 -0.000147605 -0.000429238 12 1 0.000005723 0.000001736 0.000032467 13 1 0.000026145 0.000019307 0.000113338 14 1 -0.000002489 -0.000011478 -0.000034369 15 16 -0.001582800 0.000166496 0.000131965 16 8 0.000038002 -0.000208943 -0.000671221 17 8 -0.000049004 0.000573497 0.001606085 18 1 -0.000006508 -0.000013693 -0.000037013 19 1 0.000017691 -0.000003949 -0.000127314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606085 RMS 0.000399176 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012774827 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.87808 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915254 -1.095361 -0.263006 2 6 0 1.656433 -1.560628 0.125220 3 6 0 0.628043 -0.647011 0.393737 4 6 0 0.874423 0.738383 0.288700 5 6 0 2.138357 1.194945 -0.096996 6 6 0 3.155938 0.277951 -0.377156 7 1 0 -1.026456 -0.826763 1.767473 8 1 0 3.711618 -1.806195 -0.480902 9 1 0 1.474880 -2.629890 0.213810 10 6 0 -0.745158 -1.089268 0.728472 11 6 0 -0.275619 1.676981 0.527685 12 1 0 2.329129 2.263490 -0.189908 13 1 0 4.136701 0.634139 -0.687931 14 1 0 -0.056968 2.726126 0.242702 15 16 0 -1.880163 -0.273548 -0.475256 16 8 0 -1.360533 1.337275 -0.341700 17 8 0 -3.214954 -0.401857 0.100335 18 1 0 -0.626493 1.654652 1.577290 19 1 0 -0.888083 -2.182170 0.668801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397077 0.000000 3 C 2.421501 1.401565 0.000000 4 C 2.798569 2.433869 1.411046 0.000000 5 C 2.424177 2.806210 2.432010 1.398121 0.000000 6 C 1.398908 2.425133 2.800015 2.420883 1.398156 7 H 4.442080 3.230085 2.157969 2.872245 4.192803 8 H 1.089476 2.156727 3.408392 3.888038 3.410187 9 H 2.157964 1.088178 2.163635 3.422195 3.894377 10 C 3.792319 2.520661 1.480986 2.481279 3.770105 11 C 4.300319 3.791690 2.497095 1.503554 2.539658 12 H 3.410391 3.895601 3.421309 2.161294 1.089410 13 H 2.159552 3.410271 3.888706 3.406925 2.158029 14 H 4.867608 4.617987 3.445302 2.195615 2.698029 15 S 4.869954 3.811123 2.680619 3.032388 4.295120 16 O 4.919987 4.209268 2.903910 2.398146 3.510323 17 O 6.180001 5.007372 3.861969 4.249544 5.589871 18 H 4.846982 4.202176 2.876162 2.180083 3.264806 19 H 4.063840 2.675137 2.175089 3.432277 4.598988 6 7 8 9 10 6 C 0.000000 7 H 4.828276 0.000000 8 H 2.159446 5.335149 0.000000 9 H 3.410386 3.452799 2.482759 0.000000 10 C 4.279048 1.107953 4.673266 2.750812 0.000000 11 C 3.814656 2.893021 5.389602 4.659604 2.812991 12 H 2.158944 4.963966 4.307933 4.983764 4.640652 13 H 1.088737 5.900969 2.485716 4.307240 5.367390 14 H 4.086631 3.985957 5.938667 5.570844 3.907276 15 S 5.067158 2.462661 5.798021 4.157340 1.844613 16 O 4.639174 3.040277 5.968877 4.907806 2.722512 17 O 6.424827 2.783777 7.091360 5.193415 2.639504 18 H 4.474589 2.520627 5.918853 4.963079 2.874660 19 H 4.847713 1.750244 4.756093 2.447666 1.103821 11 12 13 14 15 11 C 0.000000 12 H 2.764714 0.000000 13 H 4.694018 2.483974 0.000000 14 H 1.108931 2.468734 4.778007 0.000000 15 S 2.717539 4.923020 6.088660 3.582952 0.000000 16 O 1.431177 3.807167 5.552824 1.992414 1.697824 17 O 3.625450 6.158342 7.466022 4.447181 1.459258 18 H 1.106925 3.497052 5.372215 1.803757 3.082627 19 H 3.909996 5.554433 5.917835 4.996366 2.436375 16 17 18 19 16 O 0.000000 17 O 2.580475 0.000000 18 H 2.078958 3.620878 0.000000 19 H 3.691993 2.984459 3.951580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3227638 0.7101616 0.5833504 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3147020275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000310 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 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) = -0.767005249291E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.98D-08 Max=9.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000390607 0.000117657 0.000468142 2 6 0.000282224 0.000018122 -0.000229007 3 6 0.000066571 -0.000121802 -0.000564382 4 6 0.000042188 -0.000092940 -0.000299988 5 6 0.000136160 0.000014654 0.000264914 6 6 0.000352871 0.000160564 0.000688306 7 1 0.000023467 -0.000088962 -0.000078299 8 1 0.000036702 0.000022581 0.000072491 9 1 0.000028673 0.000002173 -0.000037176 10 6 0.000043068 -0.000353819 -0.000802137 11 6 -0.000035613 -0.000138198 -0.000410885 12 1 0.000005269 0.000001785 0.000036434 13 1 0.000022062 0.000017737 0.000107162 14 1 -0.000003200 -0.000010744 -0.000032467 15 16 -0.001481124 0.000132318 0.000142900 16 8 0.000077159 -0.000226532 -0.000707174 17 8 0.000006933 0.000559533 0.001537412 18 1 -0.000010739 -0.000012690 -0.000036981 19 1 0.000016721 -0.000001439 -0.000119264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001537412 RMS 0.000378119 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013473028 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 9.14738 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921753 -1.093328 -0.255845 2 6 0 1.660434 -1.560636 0.121505 3 6 0 0.628862 -0.648843 0.384767 4 6 0 0.874616 0.736873 0.284224 5 6 0 2.140625 1.195549 -0.092462 6 6 0 3.161616 0.280479 -0.366066 7 1 0 -1.023182 -0.842644 1.757893 8 1 0 3.720759 -1.802841 -0.468240 9 1 0 1.479535 -2.630300 0.206594 10 6 0 -0.744131 -1.094862 0.715501 11 6 0 -0.276335 1.674810 0.521019 12 1 0 2.330569 2.264486 -0.182548 13 1 0 4.144342 0.638414 -0.668478 14 1 0 -0.057587 2.724048 0.236441 15 16 0 -1.888555 -0.272772 -0.474748 16 8 0 -1.359247 1.334525 -0.350608 17 8 0 -3.215932 -0.395091 0.119591 18 1 0 -0.628980 1.652251 1.570022 19 1 0 -0.885170 -2.187570 0.646146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397031 0.000000 3 C 2.421838 1.401718 0.000000 4 C 2.798585 2.433626 1.410926 0.000000 5 C 2.424007 2.805873 2.432068 1.398232 0.000000 6 C 1.398938 2.425073 2.800398 2.421061 1.398082 7 H 4.436270 3.224139 2.156916 2.875450 4.193772 8 H 1.089464 2.156712 3.408689 3.888043 3.410040 9 H 2.157806 1.088185 2.163692 3.421960 3.894047 10 C 3.792389 2.520259 1.481023 2.482256 3.771021 11 C 4.300450 3.791938 2.497460 1.503492 2.539241 12 H 3.410247 3.895265 3.421276 2.161313 1.089413 13 H 2.159611 3.410234 3.889081 3.407116 2.158025 14 H 4.867358 4.617719 3.445229 2.195485 2.697522 15 S 4.884700 3.822229 2.686557 3.038180 4.305392 16 O 4.922439 4.209907 2.902947 2.397988 3.512130 17 O 6.188672 5.013726 3.862273 4.247474 5.591763 18 H 4.845586 4.202650 2.877852 2.179908 3.262383 19 H 4.062464 2.673648 2.174464 3.432230 4.598529 6 7 8 9 10 6 C 0.000000 7 H 4.825468 0.000000 8 H 2.159468 5.327535 0.000000 9 H 3.410274 3.444682 2.482575 0.000000 10 C 4.279743 1.108181 4.673085 2.749772 0.000000 11 C 3.814523 2.902622 5.389754 4.660034 2.815624 12 H 2.158842 4.966610 4.307829 4.983435 4.641711 13 H 1.088725 5.897806 2.485809 4.307139 5.368129 14 H 4.086234 3.996059 5.938451 5.570699 3.909593 15 S 5.081548 2.461363 5.814256 4.167278 1.844514 16 O 4.642138 3.049390 5.971881 4.908054 2.723394 17 O 6.431592 2.773534 7.102464 5.201071 2.637156 18 H 4.472003 2.532824 5.917128 4.964375 2.879253 19 H 4.846887 1.750387 4.754415 2.445618 1.103953 11 12 13 14 15 11 C 0.000000 12 H 2.763815 0.000000 13 H 4.693762 2.483950 0.000000 14 H 1.108935 2.467800 4.777547 0.000000 15 S 2.717330 4.931943 6.104395 3.583178 0.000000 16 O 1.431162 3.808912 5.556536 1.992416 1.696756 17 O 3.617577 6.158596 7.474143 4.440476 1.459496 18 H 1.106922 3.493603 5.368738 1.803795 3.077878 19 H 3.912073 5.554144 5.916960 4.997674 2.435085 16 17 18 19 16 O 0.000000 17 O 2.580686 0.000000 18 H 2.079197 3.603843 0.000000 19 H 3.690992 2.987088 3.957702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3304784 0.7083865 0.5818501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2674326779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000282 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.768934455295E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.91D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342966 0.000114827 0.000412043 2 6 0.000252297 0.000019940 -0.000234828 3 6 0.000057531 -0.000108387 -0.000519883 4 6 0.000038622 -0.000082863 -0.000256564 5 6 0.000121853 0.000019135 0.000285659 6 6 0.000316690 0.000153044 0.000653591 7 1 0.000021731 -0.000083875 -0.000075062 8 1 0.000032477 0.000020592 0.000062705 9 1 0.000025871 0.000002886 -0.000038359 10 6 0.000036144 -0.000332360 -0.000747999 11 6 -0.000044869 -0.000129875 -0.000394058 12 1 0.000004584 0.000001634 0.000039412 13 1 0.000018379 0.000016265 0.000101453 14 1 -0.000003855 -0.000010170 -0.000030930 15 16 -0.001384321 0.000100731 0.000153765 16 8 0.000105887 -0.000241167 -0.000728189 17 8 0.000056163 0.000550679 0.001465920 18 1 -0.000013975 -0.000011664 -0.000037013 19 1 0.000015826 0.000000630 -0.000111663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465920 RMS 0.000358511 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014192550 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.41670 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927825 -1.091259 -0.249194 2 6 0 1.664171 -1.560590 0.117501 3 6 0 0.629609 -0.650597 0.376030 4 6 0 0.874765 0.735438 0.280190 5 6 0 2.142807 1.196223 -0.087383 6 6 0 3.166990 0.283053 -0.354948 7 1 0 -1.020044 -0.858461 1.748366 8 1 0 3.729263 -1.799471 -0.456655 9 1 0 1.483872 -2.630658 0.198793 10 6 0 -0.743155 -1.100411 0.702729 11 6 0 -0.277236 1.672666 0.514276 12 1 0 2.332005 2.265559 -0.174277 13 1 0 4.151593 0.642720 -0.649042 14 1 0 -0.058366 2.721987 0.230108 15 16 0 -1.896779 -0.272156 -0.474161 16 8 0 -1.357572 1.331471 -0.360209 17 8 0 -3.216408 -0.388053 0.139006 18 1 0 -0.632214 1.649949 1.562476 19 1 0 -0.882275 -2.192836 0.623714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396982 0.000000 3 C 2.422166 1.401872 0.000000 4 C 2.798594 2.433388 1.410808 0.000000 5 C 2.423843 2.805547 2.432132 1.398343 0.000000 6 C 1.398970 2.425014 2.800774 2.421229 1.398007 7 H 4.430588 3.218340 2.155891 2.878602 4.194678 8 H 1.089452 2.156693 3.408978 3.888041 3.409896 9 H 2.157647 1.088191 2.163751 3.421730 3.893727 10 C 3.792405 2.519816 1.481062 2.483253 3.771946 11 C 4.300533 3.792155 2.497806 1.503429 2.538818 12 H 3.410108 3.894939 3.421251 2.161333 1.089415 13 H 2.159669 3.410196 3.889450 3.407297 2.158020 14 H 4.867023 4.617389 3.445131 2.195363 2.697020 15 S 4.898810 3.832817 2.692336 3.043969 4.315551 16 O 4.924081 4.209888 2.901643 2.397644 3.513599 17 O 6.196515 5.019498 3.862247 4.244981 5.593064 18 H 4.844610 4.203438 2.879646 2.179810 3.260160 19 H 4.061072 2.672148 2.173854 3.432199 4.598098 6 7 8 9 10 6 C 0.000000 7 H 4.822679 0.000000 8 H 2.159491 5.320106 0.000000 9 H 3.410165 3.436779 2.482391 0.000000 10 C 4.280407 1.108406 4.672834 2.748682 0.000000 11 C 3.814350 2.912275 5.389850 4.660432 2.818253 12 H 2.158743 4.969133 4.307729 4.983116 4.642790 13 H 1.088713 5.894653 2.485895 4.307036 5.368831 14 H 4.085781 4.006187 5.938127 5.570483 3.911909 15 S 5.095510 2.460090 5.829695 4.176625 1.844430 16 O 4.644445 3.058728 5.973943 4.907622 2.724224 17 O 6.437557 2.763212 7.112613 5.208213 2.634809 18 H 4.469772 2.545012 5.915899 4.965988 2.883739 19 H 4.846065 1.750537 4.752706 2.443542 1.104079 11 12 13 14 15 11 C 0.000000 12 H 2.762927 0.000000 13 H 4.693466 2.483930 0.000000 14 H 1.108932 2.466927 4.777029 0.000000 15 S 2.717031 4.940905 6.119672 3.583385 0.000000 16 O 1.431176 3.810521 5.559560 1.992472 1.695685 17 O 3.609172 6.158303 7.481374 4.433270 1.459735 18 H 1.106909 3.490255 5.365643 1.803822 3.072702 19 H 3.914097 5.553888 5.916090 4.998924 2.433836 16 17 18 19 16 O 0.000000 17 O 2.580940 0.000000 18 H 2.079493 3.585774 0.000000 19 H 3.689818 2.990044 3.963685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3378722 0.7067322 0.5804701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2266415945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000256 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.770762451087E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301913 0.000111972 0.000363411 2 6 0.000226638 0.000021295 -0.000237869 3 6 0.000049558 -0.000096967 -0.000479894 4 6 0.000034462 -0.000074482 -0.000220144 5 6 0.000107763 0.000022189 0.000299779 6 6 0.000284086 0.000145485 0.000620589 7 1 0.000020253 -0.000079155 -0.000071963 8 1 0.000028850 0.000018911 0.000054325 9 1 0.000023524 0.000003580 -0.000039044 10 6 0.000030140 -0.000313136 -0.000697739 11 6 -0.000052533 -0.000122307 -0.000378378 12 1 0.000003753 0.000001316 0.000041482 13 1 0.000015056 0.000014863 0.000096108 14 1 -0.000004417 -0.000009703 -0.000029681 15 16 -0.001292671 0.000073194 0.000163794 16 8 0.000125717 -0.000252340 -0.000736056 17 8 0.000099241 0.000543500 0.001392863 18 1 -0.000016319 -0.000010622 -0.000037004 19 1 0.000014985 0.000002409 -0.000104579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392863 RMS 0.000340030 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014941137 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 9.68602 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933513 -1.089159 -0.243004 2 6 0 1.667675 -1.560496 0.113241 3 6 0 0.630284 -0.652288 0.367509 4 6 0 0.874856 0.734064 0.276542 5 6 0 2.144884 1.196954 -0.081829 6 6 0 3.172073 0.285662 -0.343812 7 1 0 -1.017018 -0.874225 1.738894 8 1 0 3.737201 -1.796086 -0.446038 9 1 0 1.487939 -2.630965 0.190475 10 6 0 -0.742226 -1.105928 0.690151 11 6 0 -0.278307 1.670550 0.507455 12 1 0 2.333400 2.266691 -0.165210 13 1 0 4.158472 0.647047 -0.629625 14 1 0 -0.059294 2.719934 0.223664 15 16 0 -1.904824 -0.271691 -0.473493 16 8 0 -1.355589 1.328137 -0.370380 17 8 0 -3.216393 -0.380729 0.158509 18 1 0 -0.636085 1.647768 1.554679 19 1 0 -0.879397 -2.197980 0.601499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396930 0.000000 3 C 2.422487 1.402025 0.000000 4 C 2.798596 2.433153 1.410695 0.000000 5 C 2.423680 2.805230 2.432203 1.398452 0.000000 6 C 1.399002 2.424956 2.801146 2.421387 1.397930 7 H 4.425021 3.212677 2.154892 2.881710 4.195526 8 H 1.089442 2.156672 3.409261 3.888033 3.409752 9 H 2.157488 1.088198 2.163811 3.421505 3.893416 10 C 3.792376 2.519342 1.481105 2.484269 3.772880 11 C 4.300578 3.792349 2.498139 1.503367 2.538386 12 H 3.409973 3.894623 3.421232 2.161352 1.089416 13 H 2.159725 3.410157 3.889815 3.407470 2.158012 14 H 4.866606 4.617001 3.445010 2.195248 2.696515 15 S 4.912320 3.842919 2.697946 3.049707 4.325558 16 O 4.925032 4.209301 2.900044 2.397147 3.514794 17 O 6.203582 5.024741 3.861910 4.242052 5.593758 18 H 4.844013 4.204523 2.881548 2.179778 3.258095 19 H 4.059673 2.670647 2.173259 3.432183 4.597694 6 7 8 9 10 6 C 0.000000 7 H 4.819906 0.000000 8 H 2.159513 5.312848 0.000000 9 H 3.410056 3.429074 2.482207 0.000000 10 C 4.281045 1.108629 4.672527 2.747554 0.000000 11 C 3.814144 2.921989 5.389900 4.660809 2.820891 12 H 2.158645 4.971546 4.307630 4.982806 4.643886 13 H 1.088701 5.891507 2.485975 4.306933 5.369504 14 H 4.085271 4.016359 5.937702 5.570202 3.914234 15 S 5.109046 2.458842 5.844397 4.185436 1.844357 16 O 4.646201 3.068235 5.975199 4.906598 2.724997 17 O 6.442740 2.752891 7.121880 5.214914 2.632500 18 H 4.467849 2.557243 5.915119 4.967906 2.888168 19 H 4.845256 1.750696 4.750982 2.441454 1.104198 11 12 13 14 15 11 C 0.000000 12 H 2.762041 0.000000 13 H 4.693135 2.483912 0.000000 14 H 1.108923 2.466097 4.776454 0.000000 15 S 2.716637 4.949845 6.134494 3.583550 0.000000 16 O 1.431215 3.812036 5.562011 1.992578 1.694621 17 O 3.600258 6.157420 7.487731 4.425565 1.459975 18 H 1.106889 3.486965 5.362873 1.803838 3.067165 19 H 3.916080 5.553665 5.915232 5.000121 2.432633 16 17 18 19 16 O 0.000000 17 O 2.581189 0.000000 18 H 2.079832 3.566802 0.000000 19 H 3.688470 2.993359 3.969576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3449521 0.7051913 0.5792032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1918480852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000233 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.772495414398E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.98D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266508 0.000108947 0.000321649 2 6 0.000204587 0.000022282 -0.000238097 3 6 0.000042578 -0.000087252 -0.000443882 4 6 0.000030055 -0.000067429 -0.000189937 5 6 0.000094097 0.000023925 0.000307918 6 6 0.000254675 0.000137741 0.000588945 7 1 0.000018988 -0.000074789 -0.000069091 8 1 0.000025706 0.000017481 0.000047219 9 1 0.000021556 0.000004239 -0.000039230 10 6 0.000024889 -0.000295709 -0.000651343 11 6 -0.000058488 -0.000115250 -0.000363502 12 1 0.000002839 0.000000871 0.000042718 13 1 0.000012042 0.000013510 0.000091053 14 1 -0.000004860 -0.000009302 -0.000028657 15 16 -0.001206264 0.000050272 0.000172698 16 8 0.000137895 -0.000259830 -0.000732488 17 8 0.000136885 0.000535844 0.001318918 18 1 -0.000017874 -0.000009569 -0.000036875 19 1 0.000014186 0.000004019 -0.000098017 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318918 RMS 0.000322389 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015745460 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.95535 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938859 -1.087032 -0.237215 2 6 0 1.670977 -1.560359 0.108761 3 6 0 0.630893 -0.653927 0.359179 4 6 0 0.874879 0.732736 0.273220 5 6 0 2.146842 1.197727 -0.075869 6 6 0 3.176883 0.288297 -0.332664 7 1 0 -1.014084 -0.889962 1.729469 8 1 0 3.744645 -1.792688 -0.436267 9 1 0 1.491783 -2.631226 0.181713 10 6 0 -0.741341 -1.111425 0.677749 11 6 0 -0.279530 1.668463 0.500551 12 1 0 2.334719 2.267866 -0.155461 13 1 0 4.164997 0.651386 -0.610228 14 1 0 -0.060356 2.717883 0.217073 15 16 0 -1.912692 -0.271360 -0.472744 16 8 0 -1.353372 1.324549 -0.381003 17 8 0 -3.215898 -0.373120 0.178047 18 1 0 -0.640484 1.645732 1.546659 19 1 0 -0.876534 -2.203014 0.579469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396877 0.000000 3 C 2.422803 1.402177 0.000000 4 C 2.798592 2.432921 1.410586 0.000000 5 C 2.423520 2.804920 2.432281 1.398560 0.000000 6 C 1.399034 2.424900 2.801516 2.421537 1.397852 7 H 4.419553 3.207129 2.153917 2.884786 4.196325 8 H 1.089432 2.156648 3.409539 3.888019 3.409610 9 H 2.157328 1.088204 2.163871 3.421284 3.893113 10 C 3.792312 2.518842 1.481154 2.485305 3.773821 11 C 4.300591 3.792528 2.498470 1.503304 2.537939 12 H 3.409840 3.894313 3.421221 2.161371 1.089417 13 H 2.159780 3.410117 3.890178 3.407635 2.158003 14 H 4.866113 4.616558 3.444870 2.195137 2.696000 15 S 4.925276 3.852577 2.703383 3.055360 4.335382 16 O 4.925408 4.208236 2.898197 2.396529 3.515777 17 O 6.209924 5.029501 3.861278 4.238683 5.593837 18 H 4.843749 4.205880 2.883564 2.179801 3.256147 19 H 4.058277 2.669153 2.172679 3.432181 4.597315 6 7 8 9 10 6 C 0.000000 7 H 4.817145 0.000000 8 H 2.159534 5.305735 0.000000 9 H 3.409950 3.421538 2.482021 0.000000 10 C 4.281662 1.108850 4.672175 2.746396 0.000000 11 C 3.813908 2.931782 5.389914 4.661173 2.823551 12 H 2.158549 4.973864 4.307533 4.982502 4.644996 13 H 1.088690 5.888363 2.486052 4.306830 5.370153 14 H 4.084705 4.026597 5.937183 5.569862 3.916576 15 S 5.122168 2.457622 5.858432 4.193773 1.844291 16 O 4.647511 3.077867 5.975784 4.905070 2.725713 17 O 6.447166 2.742630 7.130337 5.221237 2.630253 18 H 4.466181 2.569579 5.914734 4.970112 2.892592 19 H 4.844461 1.750865 4.749250 2.439365 1.104311 11 12 13 14 15 11 C 0.000000 12 H 2.761148 0.000000 13 H 4.692771 2.483896 0.000000 14 H 1.108910 2.465296 4.775820 0.000000 15 S 2.716142 4.958713 6.148875 3.583653 0.000000 16 O 1.431275 3.813493 5.563999 1.992727 1.693570 17 O 3.590867 6.155923 7.493237 4.417383 1.460216 18 H 1.106864 3.483691 5.360368 1.803845 3.061330 19 H 3.918032 5.553470 5.914390 5.001271 2.431474 16 17 18 19 16 O 0.000000 17 O 2.581400 0.000000 18 H 2.080204 3.547058 0.000000 19 H 3.686948 2.997045 3.975428 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3517251 0.7037558 0.5780414 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1625166752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 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) = -0.774137741143E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235850 0.000105591 0.000286068 2 6 0.000185636 0.000022966 -0.000235643 3 6 0.000036482 -0.000078917 -0.000411331 4 6 0.000025645 -0.000061467 -0.000165163 5 6 0.000081049 0.000024480 0.000310703 6 6 0.000228077 0.000129820 0.000558379 7 1 0.000017903 -0.000070744 -0.000066499 8 1 0.000022949 0.000016250 0.000041255 9 1 0.000019897 0.000004848 -0.000038945 10 6 0.000020247 -0.000279696 -0.000608564 11 6 -0.000062729 -0.000108515 -0.000349140 12 1 0.000001887 0.000000335 0.000043201 13 1 0.000009294 0.000012192 0.000086228 14 1 -0.000005174 -0.000008938 -0.000027795 15 16 -0.001124853 0.000031972 0.000180384 16 8 0.000143555 -0.000263613 -0.000719134 17 8 0.000169606 0.000526388 0.001244500 18 1 -0.000018744 -0.000008509 -0.000036560 19 1 0.000013422 0.000005557 -0.000091944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244500 RMS 0.000305342 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016631336 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.22469 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.943907 -1.084885 -0.231767 2 6 0 1.674105 -1.560186 0.104099 3 6 0 0.631440 -0.655525 0.351012 4 6 0 0.874829 0.731444 0.270164 5 6 0 2.148673 1.198526 -0.069570 6 6 0 3.181435 0.290947 -0.321504 7 1 0 -1.011224 -0.905702 1.720070 8 1 0 3.751664 -1.789278 -0.427212 9 1 0 1.495447 -2.631443 0.172580 10 6 0 -0.740494 -1.116915 0.665495 11 6 0 -0.280887 1.666405 0.493559 12 1 0 2.335939 2.269065 -0.145140 13 1 0 4.171190 0.655725 -0.590844 14 1 0 -0.061536 2.715831 0.210303 15 16 0 -1.920386 -0.271143 -0.471916 16 8 0 -1.350990 1.320740 -0.391971 17 8 0 -3.214935 -0.365242 0.197580 18 1 0 -0.645304 1.643860 1.538440 19 1 0 -0.873685 -2.207947 0.557572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396822 0.000000 3 C 2.423114 1.402329 0.000000 4 C 2.798583 2.432691 1.410481 0.000000 5 C 2.423359 2.804615 2.432364 1.398666 0.000000 6 C 1.399066 2.424845 2.801886 2.421682 1.397773 7 H 4.414163 3.201672 2.152964 2.887849 4.197087 8 H 1.089422 2.156623 3.409813 3.888001 3.409467 9 H 2.157168 1.088210 2.163931 3.421066 3.892815 10 C 3.792217 2.518321 1.481210 2.486359 3.774768 11 C 4.300580 3.792698 2.498804 1.503242 2.537477 12 H 3.409708 3.894009 3.421215 2.161389 1.089418 13 H 2.159834 3.410079 3.890540 3.407795 2.157993 14 H 4.865547 4.616064 3.444714 2.195029 2.695471 15 S 4.937731 3.861837 2.708648 3.060896 4.345003 16 O 4.925325 4.206782 2.896148 2.395821 3.516606 17 O 6.215590 5.033820 3.860364 4.234874 5.593303 18 H 4.843771 4.207482 2.885695 2.179869 3.254278 19 H 4.056887 2.667671 2.172115 3.432189 4.596958 6 7 8 9 10 6 C 0.000000 7 H 4.814394 0.000000 8 H 2.159554 5.298738 0.000000 9 H 3.409844 3.414134 2.481835 0.000000 10 C 4.282262 1.109069 4.671784 2.745212 0.000000 11 C 3.813645 2.941676 5.389901 4.661533 2.826247 12 H 2.158453 4.976109 4.307434 4.982203 4.646120 13 H 1.088679 5.885219 2.486125 4.306726 5.370780 14 H 4.084084 4.036931 5.936575 5.569466 3.918944 15 S 5.134895 2.456429 5.871872 4.201702 1.844228 16 O 4.648474 3.087589 5.975829 4.903128 2.726371 17 O 6.450859 2.732475 7.138049 5.227235 2.628082 18 H 4.464717 2.582084 5.914690 4.972586 2.897063 19 H 4.843681 1.751046 4.747519 2.437284 1.104418 11 12 13 14 15 11 C 0.000000 12 H 2.760238 0.000000 13 H 4.692376 2.483881 0.000000 14 H 1.108893 2.464513 4.775128 0.000000 15 S 2.715546 4.967468 6.162834 3.583679 0.000000 16 O 1.431352 3.814930 5.565633 1.992914 1.692540 17 O 3.581038 6.153799 7.497922 4.408753 1.460458 18 H 1.106835 3.480393 5.358067 1.803844 3.055258 19 H 3.919964 5.553299 5.913564 5.002377 2.430358 16 17 18 19 16 O 0.000000 17 O 2.581549 0.000000 18 H 2.080598 3.526670 0.000000 19 H 3.685252 3.001101 3.981292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3581989 0.7024174 0.5769762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1380885010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000195 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.775692380178E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.87D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.54D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209174 0.000101850 0.000255937 2 6 0.000169275 0.000023400 -0.000230730 3 6 0.000031182 -0.000071722 -0.000381731 4 6 0.000021445 -0.000056350 -0.000145065 5 6 0.000068696 0.000024019 0.000308772 6 6 0.000203972 0.000121712 0.000528631 7 1 0.000016971 -0.000066977 -0.000064213 8 1 0.000020506 0.000015167 0.000036286 9 1 0.000018490 0.000005396 -0.000038227 10 6 0.000016103 -0.000264769 -0.000569028 11 6 -0.000065316 -0.000101975 -0.000335018 12 1 0.000000934 -0.000000254 0.000043016 13 1 0.000006770 0.000010898 0.000081585 14 1 -0.000005358 -0.000008591 -0.000027042 15 16 -0.001048050 0.000017991 0.000186858 16 8 0.000143745 -0.000263815 -0.000697573 17 8 0.000197805 0.000514374 0.001169866 18 1 -0.000019030 -0.000007452 -0.000036018 19 1 0.000012686 0.000007098 -0.000086306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169866 RMS 0.000288691 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017625237 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 10.49404 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948694 -1.082722 -0.226597 2 6 0 1.677088 -1.559980 0.099289 3 6 0 0.631929 -0.657092 0.342980 4 6 0 0.874699 0.730175 0.267317 5 6 0 2.150371 1.199340 -0.062993 6 6 0 3.185749 0.293601 -0.310331 7 1 0 -1.008421 -0.921484 1.710673 8 1 0 3.758321 -1.785860 -0.418745 9 1 0 1.498969 -2.631619 0.163146 10 6 0 -0.739682 -1.122410 0.653354 11 6 0 -0.282358 1.664380 0.486475 12 1 0 2.337040 2.270273 -0.134349 13 1 0 4.177072 0.660053 -0.571462 14 1 0 -0.062812 2.713773 0.203323 15 16 0 -1.927914 -0.271019 -0.471009 16 8 0 -1.348507 1.316740 -0.403187 17 8 0 -3.213515 -0.357116 0.217079 18 1 0 -0.650445 1.642170 1.530043 19 1 0 -0.870850 -2.212789 0.535748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.423423 1.402480 0.000000 4 C 2.798571 2.432462 1.410380 0.000000 5 C 2.423199 2.804315 2.432451 1.398770 0.000000 6 C 1.399097 2.424791 2.802255 2.421822 1.397693 7 H 4.408829 3.196278 2.152030 2.890917 4.197827 8 H 1.089413 2.156598 3.410084 3.887980 3.409323 9 H 2.157008 1.088216 2.163991 3.420851 3.892520 10 C 3.792097 2.517783 1.481272 2.487433 3.775722 11 C 4.300550 3.792867 2.499148 1.503180 2.536995 12 H 3.409575 3.893708 3.421215 2.161406 1.089419 13 H 2.159886 3.410041 3.890902 3.407951 2.157983 14 H 4.864912 4.615522 3.444546 2.194922 2.694923 15 S 4.949738 3.870749 2.713747 3.066294 4.354405 16 O 4.924889 4.205024 2.893942 2.395053 3.517338 17 O 6.220625 5.037733 3.859181 4.230630 5.592162 18 H 4.844030 4.209303 2.887941 2.179972 3.252450 19 H 4.055507 2.666203 2.171565 3.432206 4.596617 6 7 8 9 10 6 C 0.000000 7 H 4.811648 0.000000 8 H 2.159572 5.291824 0.000000 9 H 3.409739 3.406817 2.481648 0.000000 10 C 4.282847 1.109287 4.671358 2.744006 0.000000 11 C 3.813358 2.951699 5.389867 4.661896 2.828991 12 H 2.158358 4.978306 4.307335 4.981908 4.647256 13 H 1.088668 5.882069 2.486195 4.306622 5.371389 14 H 4.083408 4.047391 5.935885 5.569020 3.921349 15 S 5.147248 2.455262 5.884789 4.209288 1.844167 16 O 4.649184 3.097372 5.975455 4.900856 2.726976 17 O 6.453850 2.722458 7.145074 5.232951 2.625998 18 H 4.463407 2.594821 5.914929 4.975305 2.901629 19 H 4.842916 1.751240 4.745793 2.435219 1.104519 11 12 13 14 15 11 C 0.000000 12 H 2.759306 0.000000 13 H 4.691952 2.483867 0.000000 14 H 1.108873 2.463738 4.774377 0.000000 15 S 2.714848 4.976077 6.176394 3.583617 0.000000 16 O 1.431442 3.816380 5.567008 1.993130 1.691535 17 O 3.570813 6.151044 7.501814 4.399714 1.460701 18 H 1.106805 3.477036 5.355913 1.803838 3.049004 19 H 3.921886 5.553146 5.912753 5.003443 2.429283 16 17 18 19 16 O 0.000000 17 O 2.581623 0.000000 18 H 2.081003 3.505759 0.000000 19 H 3.683385 3.005520 3.987218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3643803 0.7011681 0.5759989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1180072778 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.777161176118E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.53D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185787 0.000097677 0.000230509 2 6 0.000155083 0.000023620 -0.000223621 3 6 0.000026580 -0.000065437 -0.000354600 4 6 0.000017606 -0.000051888 -0.000128909 5 6 0.000057112 0.000022714 0.000302747 6 6 0.000182057 0.000113462 0.000499479 7 1 0.000016169 -0.000063440 -0.000062237 8 1 0.000018316 0.000014188 0.000032174 9 1 0.000017286 0.000005877 -0.000037126 10 6 0.000012358 -0.000250641 -0.000532297 11 6 -0.000066365 -0.000095541 -0.000320896 12 1 0.000000003 -0.000000868 0.000042247 13 1 0.000004433 0.000009624 0.000077081 14 1 -0.000005415 -0.000008246 -0.000026343 15 16 -0.000975420 0.000007861 0.000192173 16 8 0.000139469 -0.000260667 -0.000669303 17 8 0.000221797 0.000499416 0.001095184 18 1 -0.000018832 -0.000006410 -0.000035228 19 1 0.000011974 0.000008696 -0.000081033 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095184 RMS 0.000272295 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018757557 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 10.76339 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953257 -1.080549 -0.221644 2 6 0 1.679949 -1.559748 0.094365 3 6 0 0.632364 -0.658634 0.335054 4 6 0 0.874488 0.728922 0.264623 5 6 0 2.151931 1.200155 -0.056195 6 6 0 3.189841 0.296251 -0.299142 7 1 0 -1.005659 -0.937348 1.701249 8 1 0 3.764673 -1.782437 -0.410744 9 1 0 1.502383 -2.631757 0.153479 10 6 0 -0.738900 -1.127920 0.641287 11 6 0 -0.283924 1.662390 0.479292 12 1 0 2.338005 2.271475 -0.123185 13 1 0 4.182664 0.664361 -0.552069 14 1 0 -0.064166 2.711708 0.196110 15 16 0 -1.935288 -0.270969 -0.470024 16 8 0 -1.345981 1.312582 -0.414566 17 8 0 -3.211649 -0.348770 0.236524 18 1 0 -0.655817 1.640675 1.521488 19 1 0 -0.868026 -2.217544 0.513930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396712 0.000000 3 C 2.423730 1.402630 0.000000 4 C 2.798557 2.432234 1.410283 0.000000 5 C 2.423037 2.804015 2.432542 1.398873 0.000000 6 C 1.399127 2.424737 2.802624 2.421961 1.397613 7 H 4.403525 3.190916 2.151113 2.894011 4.198560 8 H 1.089405 2.156571 3.410353 3.887958 3.409179 9 H 2.156848 1.088222 2.164051 3.420638 3.892226 10 C 3.791954 2.517227 1.481342 2.488526 3.776682 11 C 4.300507 3.793038 2.499508 1.503118 2.536493 12 H 3.409442 3.893409 3.421218 2.161422 1.089420 13 H 2.159938 3.410003 3.891264 3.408105 2.157972 14 H 4.864213 4.614935 3.444367 2.194813 2.694353 15 S 4.961349 3.879359 2.718689 3.071536 4.363579 16 O 4.924199 4.203040 2.891621 2.394252 3.518020 17 O 6.225069 5.041271 3.857740 4.225959 5.590425 18 H 4.844480 4.211317 2.890304 2.180100 3.250630 19 H 4.054137 2.664753 2.171029 3.432226 4.596287 6 7 8 9 10 6 C 0.000000 7 H 4.808903 0.000000 8 H 2.159590 5.284955 0.000000 9 H 3.409634 3.399542 2.481460 0.000000 10 C 4.283419 1.109502 4.670903 2.742779 0.000000 11 C 3.813048 2.961877 5.389817 4.662267 2.831797 12 H 2.158262 4.980481 4.307235 4.981614 4.648403 13 H 1.088657 5.878912 2.486264 4.306517 5.371979 14 H 4.082680 4.058012 5.935118 5.568528 3.923798 15 S 5.159252 2.454119 5.897254 4.216593 1.844105 16 O 4.649724 3.107198 5.974776 4.898332 2.727530 17 O 6.456165 2.712607 7.151463 5.238418 2.624004 18 H 4.462203 2.607855 5.915399 4.978247 2.906333 19 H 4.842162 1.751448 4.744074 2.433174 1.104615 11 12 13 14 15 11 C 0.000000 12 H 2.758346 0.000000 13 H 4.691500 2.483852 0.000000 14 H 1.108852 2.462962 4.773570 0.000000 15 S 2.714052 4.984511 6.189581 3.583460 0.000000 16 O 1.431542 3.817870 5.568215 1.993371 1.690559 17 O 3.560235 6.147661 7.504944 4.390308 1.460946 18 H 1.106774 3.473591 5.353852 1.803826 3.042622 19 H 3.923807 5.553003 5.911954 5.004471 2.428245 16 17 18 19 16 O 0.000000 17 O 2.581613 0.000000 18 H 2.081412 3.484436 0.000000 19 H 3.681350 3.010289 3.993252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3702752 0.7000002 0.5751013 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1017377800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000167 -0.000158 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.778545187806E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=6.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165115 0.000093076 0.000209044 2 6 0.000142666 0.000023662 -0.000214593 3 6 0.000022590 -0.000059881 -0.000329492 4 6 0.000014241 -0.000047907 -0.000115996 5 6 0.000046326 0.000020743 0.000293234 6 6 0.000162065 0.000105105 0.000470731 7 1 0.000015476 -0.000060080 -0.000060565 8 1 0.000016328 0.000013281 0.000028783 9 1 0.000016241 0.000006287 -0.000035693 10 6 0.000008926 -0.000237073 -0.000497913 11 6 -0.000066036 -0.000089162 -0.000306571 12 1 -0.000000886 -0.000001484 0.000040974 13 1 0.000002257 0.000008368 0.000072675 14 1 -0.000005359 -0.000007895 -0.000025650 15 16 -0.000906521 0.000001044 0.000196396 16 8 0.000131675 -0.000254470 -0.000635713 17 8 0.000241851 0.000481391 0.001020589 18 1 -0.000018239 -0.000005397 -0.000034188 19 1 0.000011283 0.000010392 -0.000076052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020589 RMS 0.000256059 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020061652 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 11.03274 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957627 -1.078372 -0.216850 2 6 0 1.682712 -1.559493 0.089359 3 6 0 0.632750 -0.660160 0.327206 4 6 0 0.874194 0.727676 0.262035 5 6 0 2.153353 1.200962 -0.049230 6 6 0 3.193728 0.298886 -0.287930 7 1 0 -1.002925 -0.953335 1.691764 8 1 0 3.770770 -1.779013 -0.403089 9 1 0 1.505720 -2.631859 0.143639 10 6 0 -0.738147 -1.133455 0.629258 11 6 0 -0.285568 1.660437 0.472006 12 1 0 2.338824 2.272657 -0.111735 13 1 0 4.187985 0.668638 -0.532652 14 1 0 -0.065579 2.709634 0.188642 15 16 0 -1.942518 -0.270970 -0.468963 16 8 0 -1.343461 1.308298 -0.426035 17 8 0 -3.209346 -0.340232 0.255903 18 1 0 -0.661338 1.639386 1.512793 19 1 0 -0.865213 -2.222218 0.492048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396657 0.000000 3 C 2.424036 1.402780 0.000000 4 C 2.798542 2.432008 1.410188 0.000000 5 C 2.422874 2.803716 2.432635 1.398976 0.000000 6 C 1.399155 2.424684 2.802993 2.422098 1.397533 7 H 4.398229 3.185557 2.150210 2.897153 4.199303 8 H 1.089396 2.156544 3.410621 3.887934 3.409033 9 H 2.156688 1.088228 2.164110 3.420426 3.891932 10 C 3.791791 2.516655 1.481418 2.489639 3.777647 11 C 4.300455 3.793216 2.499888 1.503056 2.535969 12 H 3.409306 3.893109 3.421224 2.161437 1.089421 13 H 2.159989 3.409964 3.891626 3.408258 2.157960 14 H 4.863455 4.614307 3.444180 2.194702 2.693758 15 S 4.972614 3.887712 2.723484 3.076609 4.372519 16 O 4.923344 4.200902 2.889223 2.393441 3.518695 17 O 6.228957 5.044458 3.856052 4.220872 5.588105 18 H 4.845078 4.213497 2.892782 2.180245 3.248787 19 H 4.052780 2.663321 2.170505 3.432246 4.595963 6 7 8 9 10 6 C 0.000000 7 H 4.806157 0.000000 8 H 2.159607 5.278098 0.000000 9 H 3.409528 3.392261 2.481271 0.000000 10 C 4.283978 1.109717 4.670419 2.741529 0.000000 11 C 3.812718 2.972241 5.389757 4.662654 2.834675 12 H 2.158166 4.982662 4.307132 4.981321 4.649561 13 H 1.088647 5.875743 2.486332 4.306412 5.372554 14 H 4.081900 4.068825 5.934280 5.567994 3.926299 15 S 5.170932 2.452999 5.909332 4.223674 1.844039 16 O 4.650169 3.117054 5.973891 4.895630 2.728040 17 O 6.457831 2.702940 7.157261 5.243663 2.622102 18 H 4.461063 2.621243 5.916049 4.981391 2.911216 19 H 4.841418 1.751670 4.742367 2.431156 1.104707 11 12 13 14 15 11 C 0.000000 12 H 2.757354 0.000000 13 H 4.691020 2.483837 0.000000 14 H 1.108831 2.462179 4.772707 0.000000 15 S 2.713161 4.992749 6.202418 3.583204 0.000000 16 O 1.431649 3.819424 5.569329 1.993629 1.689615 17 O 3.549345 6.143658 7.507338 4.380580 1.461191 18 H 1.106745 3.470028 5.351834 1.803811 3.036156 19 H 3.925735 5.552865 5.911164 5.005460 2.427240 16 17 18 19 16 O 0.000000 17 O 2.581514 0.000000 18 H 2.081818 3.462802 0.000000 19 H 3.679149 3.015393 3.999433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3758878 0.6989067 0.5742757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0887797330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000156 -0.000157 -0.000220 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.779844963747E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=6.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146625 0.000088050 0.000190863 2 6 0.000131717 0.000023545 -0.000203935 3 6 0.000019127 -0.000054873 -0.000305994 4 6 0.000011396 -0.000044282 -0.000105673 5 6 0.000036383 0.000018264 0.000280795 6 6 0.000143758 0.000096716 0.000442217 7 1 0.000014872 -0.000056851 -0.000059181 8 1 0.000014501 0.000012417 0.000025978 9 1 0.000015319 0.000006624 -0.000033980 10 6 0.000005755 -0.000223866 -0.000465421 11 6 -0.000064497 -0.000082814 -0.000291883 12 1 -0.000001717 -0.000002081 0.000039290 13 1 0.000000218 0.000007129 0.000068335 14 1 -0.000005203 -0.000007537 -0.000024922 15 16 -0.000840915 -0.000003022 0.000199553 16 8 0.000121234 -0.000245578 -0.000598066 17 8 0.000258154 0.000460369 0.000946227 18 1 -0.000017339 -0.000004425 -0.000032910 19 1 0.000010609 0.000012215 -0.000071291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946227 RMS 0.000239928 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021574084 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 11.30210 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961833 -1.076197 -0.212163 2 6 0 1.685394 -1.559220 0.084300 3 6 0 0.633091 -0.661673 0.319413 4 6 0 0.873816 0.726431 0.259507 5 6 0 2.154635 1.201750 -0.042142 6 6 0 3.197424 0.301499 -0.276693 7 1 0 -1.000207 -0.969483 1.682187 8 1 0 3.776656 -1.775592 -0.395675 9 1 0 1.509006 -2.631928 0.133682 10 6 0 -0.737417 -1.139022 0.617226 11 6 0 -0.287273 1.658524 0.464613 12 1 0 2.339488 2.273810 -0.100076 13 1 0 4.193051 0.672875 -0.513200 14 1 0 -0.067030 2.707553 0.180905 15 16 0 -1.949617 -0.271006 -0.467826 16 8 0 -1.340992 1.303918 -0.437532 17 8 0 -3.206613 -0.331534 0.275208 18 1 0 -0.666937 1.638313 1.503975 19 1 0 -0.862408 -2.226809 0.470032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396602 0.000000 3 C 2.424343 1.402929 0.000000 4 C 2.798527 2.431781 1.410096 0.000000 5 C 2.422708 2.803414 2.432728 1.399077 0.000000 6 C 1.399183 2.424629 2.803363 2.422236 1.397452 7 H 4.392916 3.180171 2.149318 2.900364 4.200071 8 H 1.089388 2.156517 3.410889 3.887912 3.408885 9 H 2.156528 1.088234 2.164168 3.420215 3.891637 10 C 3.791607 2.516067 1.481502 2.490773 3.778617 11 C 4.300397 3.793407 2.500294 1.502995 2.535421 12 H 3.409168 3.892808 3.421231 2.161452 1.089422 13 H 2.160040 3.409926 3.891988 3.408410 2.157948 14 H 4.862641 4.613641 3.443986 2.194587 2.693138 15 S 4.983576 3.895850 2.728140 3.081504 4.381221 16 O 4.922401 4.198676 2.886783 2.392641 3.519400 17 O 6.232317 5.047315 3.854124 4.215381 5.585217 18 H 4.845787 4.215822 2.895375 2.180400 3.246896 19 H 4.051434 2.661910 2.169990 3.432263 4.595639 6 7 8 9 10 6 C 0.000000 7 H 4.803406 0.000000 8 H 2.159623 5.271218 0.000000 9 H 3.409422 3.384928 2.481082 0.000000 10 C 4.284526 1.109930 4.669909 2.740255 0.000000 11 C 3.812370 2.982815 5.389691 4.663058 2.837637 12 H 2.158069 4.984875 4.307028 4.981025 4.650730 13 H 1.088636 5.872562 2.486400 4.306306 5.373113 14 H 4.081072 4.079861 5.933376 5.567421 3.928859 15 S 5.182308 2.451899 5.921080 4.230583 1.843968 16 O 4.650584 3.126931 5.972893 4.892817 2.728511 17 O 6.458870 2.693473 7.162501 5.248705 2.620294 18 H 4.459947 2.635039 5.916834 4.984715 2.916312 19 H 4.840680 1.751907 4.740671 2.429168 1.104794 11 12 13 14 15 11 C 0.000000 12 H 2.756324 0.000000 13 H 4.690514 2.483820 0.000000 14 H 1.108809 2.461384 4.771791 0.000000 15 S 2.712179 5.000775 6.214928 3.582848 0.000000 16 O 1.431759 3.821060 5.570419 1.993899 1.688706 17 O 3.538184 6.139046 7.509024 4.370574 1.461438 18 H 1.106718 3.466327 5.349816 1.803795 3.029647 19 H 3.927675 5.552724 5.910379 5.006411 2.426266 16 17 18 19 16 O 0.000000 17 O 2.581326 0.000000 18 H 2.082215 3.440947 0.000000 19 H 3.676785 3.020815 4.005798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3812206 0.6978815 0.5735151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0786750515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.781060766373E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.54D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129921 0.000082647 0.000175300 2 6 0.000121915 0.000023301 -0.000191939 3 6 0.000016120 -0.000050302 -0.000283755 4 6 0.000009137 -0.000040891 -0.000097356 5 6 0.000027262 0.000015432 0.000266001 6 6 0.000126938 0.000088340 0.000413804 7 1 0.000014340 -0.000053708 -0.000058064 8 1 0.000012800 0.000011577 0.000023654 9 1 0.000014492 0.000006889 -0.000032029 10 6 0.000002800 -0.000210874 -0.000434384 11 6 -0.000061946 -0.000076492 -0.000276713 12 1 -0.000002478 -0.000002646 0.000037258 13 1 -0.000001695 0.000005913 0.000064038 14 1 -0.000004963 -0.000007170 -0.000024127 15 16 -0.000778204 -0.000004866 0.000201644 16 8 0.000108957 -0.000234378 -0.000557485 17 8 0.000270860 0.000436549 0.000872257 18 1 -0.000016209 -0.000003504 -0.000031419 19 1 0.000009950 0.000014183 -0.000066683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872257 RMS 0.000223881 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023339963 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 11.57145 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965897 -1.074029 -0.207533 2 6 0 1.688013 -1.558933 0.079214 3 6 0 0.633392 -0.663179 0.311650 4 6 0 0.873356 0.725183 0.257002 5 6 0 2.155779 1.202512 -0.034975 6 6 0 3.200941 0.304082 -0.265424 7 1 0 -0.997497 -0.985832 1.672485 8 1 0 3.782366 -1.772179 -0.388403 9 1 0 1.512261 -2.631967 0.123663 10 6 0 -0.736710 -1.144628 0.605156 11 6 0 -0.289024 1.656656 0.457111 12 1 0 2.339990 2.274924 -0.088281 13 1 0 4.197876 0.677063 -0.493702 14 1 0 -0.068503 2.705465 0.172888 15 16 0 -1.956594 -0.271058 -0.466612 16 8 0 -1.338609 1.299471 -0.449005 17 8 0 -3.203457 -0.322708 0.294432 18 1 0 -0.672550 1.637461 1.495049 19 1 0 -0.859612 -2.231318 0.447815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396547 0.000000 3 C 2.424650 1.403079 0.000000 4 C 2.798514 2.431555 1.410006 0.000000 5 C 2.422541 2.803109 2.432820 1.399179 0.000000 6 C 1.399209 2.424573 2.803733 2.422377 1.397371 7 H 4.387566 3.174732 2.148435 2.903662 4.200883 8 H 1.089380 2.156490 3.411157 3.887892 3.408736 9 H 2.156368 1.088240 2.164227 3.420005 3.891338 10 C 3.791404 2.515462 1.481593 2.491930 3.779593 11 C 4.300337 3.793613 2.500728 1.502935 2.534849 12 H 3.409027 3.892505 3.421239 2.161466 1.089424 13 H 2.160090 3.409886 3.892350 3.408564 2.157936 14 H 4.861777 4.612940 3.443787 2.194468 2.692490 15 S 4.994277 3.903807 2.732669 3.086216 4.389684 16 O 4.921441 4.196419 2.884333 2.391870 3.520166 17 O 6.235173 5.049857 3.851964 4.209499 5.581776 18 H 4.846572 4.218268 2.898079 2.180559 3.244934 19 H 4.050101 2.660519 2.169484 3.432271 4.595308 6 7 8 9 10 6 C 0.000000 7 H 4.800651 0.000000 8 H 2.159639 5.264284 0.000000 9 H 3.409313 3.377498 2.480892 0.000000 10 C 4.285063 1.110142 4.669371 2.738956 0.000000 11 C 3.812004 2.993628 5.389622 4.663486 2.840692 12 H 2.157970 4.987148 4.306921 4.980727 4.651911 13 H 1.088625 5.869369 2.486468 4.306199 5.373657 14 H 4.080199 4.091148 5.932414 5.566814 3.931484 15 S 5.193402 2.450817 5.932549 4.237366 1.843890 16 O 4.651023 3.136828 5.971858 4.889950 2.728948 17 O 6.459305 2.684218 7.167214 5.253554 2.618577 18 H 4.458823 2.649291 5.917712 4.988198 2.921651 19 H 4.839944 1.752159 4.738990 2.427215 1.104878 11 12 13 14 15 11 C 0.000000 12 H 2.755255 0.000000 13 H 4.689981 2.483801 0.000000 14 H 1.108789 2.460572 4.770823 0.000000 15 S 2.711113 5.008572 6.227132 3.582392 0.000000 16 O 1.431871 3.822790 5.571540 1.994176 1.687832 17 O 3.526792 6.133839 7.510022 4.360337 1.461686 18 H 1.106695 3.462469 5.347761 1.803777 3.023132 19 H 3.929631 5.552574 5.909596 5.007321 2.425318 16 17 18 19 16 O 0.000000 17 O 2.581051 0.000000 18 H 2.082598 3.418952 0.000000 19 H 3.674262 3.026537 4.012374 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3862738 0.6969191 0.5728132 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0710115158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.782192744990E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.46D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=7.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.98D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.77D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114648 0.000076910 0.000161773 2 6 0.000113033 0.000022949 -0.000178877 3 6 0.000013498 -0.000046059 -0.000262464 4 6 0.000007457 -0.000037650 -0.000090509 5 6 0.000018986 0.000012378 0.000249338 6 6 0.000111431 0.000080053 0.000385420 7 1 0.000013866 -0.000050608 -0.000057192 8 1 0.000011195 0.000010752 0.000021704 9 1 0.000013728 0.000007085 -0.000029897 10 6 0.000000015 -0.000197975 -0.000404436 11 6 -0.000058566 -0.000070213 -0.000260993 12 1 -0.000003160 -0.000003166 0.000034955 13 1 -0.000003493 0.000004724 0.000059759 14 1 -0.000004659 -0.000006796 -0.000023240 15 16 -0.000718072 -0.000005010 0.000202738 16 8 0.000095546 -0.000221276 -0.000514970 17 8 0.000280158 0.000410243 0.000798801 18 1 -0.000014916 -0.000002648 -0.000029745 19 1 0.000009306 0.000016307 -0.000062164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798801 RMS 0.000207924 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025423040 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 11.84081 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969838 -1.071873 -0.202918 2 6 0 1.690583 -1.558635 0.074127 3 6 0 0.633655 -0.664679 0.303901 4 6 0 0.872814 0.723927 0.254485 5 6 0 2.156785 1.203241 -0.027763 6 6 0 3.204290 0.306629 -0.254123 7 1 0 -0.994787 -1.002417 1.662623 8 1 0 3.787929 -1.768781 -0.381188 9 1 0 1.515502 -2.631979 0.113629 10 6 0 -0.736023 -1.150277 0.593014 11 6 0 -0.290809 1.654834 0.449500 12 1 0 2.340328 2.275991 -0.076411 13 1 0 4.202473 0.681195 -0.474152 14 1 0 -0.069981 2.703371 0.164586 15 16 0 -1.963459 -0.271111 -0.465323 16 8 0 -1.336344 1.294985 -0.460410 17 8 0 -3.199885 -0.313788 0.313574 18 1 0 -0.678127 1.636837 1.486030 19 1 0 -0.856822 -2.235739 0.425334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396491 0.000000 3 C 2.424959 1.403229 0.000000 4 C 2.798505 2.431330 1.409917 0.000000 5 C 2.422371 2.802800 2.432910 1.399281 0.000000 6 C 1.399234 2.424514 2.804103 2.422520 1.397290 7 H 4.382159 3.169212 2.147560 2.907068 4.201754 8 H 1.089373 2.156463 3.411427 3.887875 3.408586 9 H 2.156207 1.088247 2.164285 3.419794 3.891035 10 C 3.791182 2.514839 1.481691 2.493110 3.780575 11 C 4.300279 3.793837 2.501194 1.502876 2.534251 12 H 3.408883 3.892196 3.421244 2.161480 1.089425 13 H 2.160140 3.409845 3.892712 3.408720 2.157924 14 H 4.860867 4.612208 3.443584 2.194343 2.691816 15 S 5.004748 3.911617 2.737079 3.090739 4.397907 16 O 4.920521 4.194182 2.881900 2.391142 3.521015 17 O 6.237543 5.052094 3.849577 4.203239 5.577796 18 H 4.847402 4.220817 2.900893 2.180717 3.242885 19 H 4.048780 2.659152 2.168985 3.432266 4.594966 6 7 8 9 10 6 C 0.000000 7 H 4.797891 0.000000 8 H 2.159654 5.257266 0.000000 9 H 3.409203 3.369927 2.480701 0.000000 10 C 4.285590 1.110354 4.668806 2.737629 0.000000 11 C 3.811621 3.004702 5.389553 4.663940 2.843846 12 H 2.157869 4.989508 4.306811 4.980424 4.653104 13 H 1.088615 5.866163 2.486538 4.306091 5.374186 14 H 4.079282 4.102711 5.931398 5.566176 3.934179 15 S 5.204231 2.449753 5.943783 4.244061 1.843804 16 O 4.651533 3.146742 5.970855 4.887084 2.729358 17 O 6.459153 2.675183 7.171419 5.258219 2.616949 18 H 4.457662 2.664042 5.918648 4.991822 2.927258 19 H 4.839208 1.752428 4.737324 2.425302 1.104960 11 12 13 14 15 11 C 0.000000 12 H 2.754142 0.000000 13 H 4.689423 2.483779 0.000000 14 H 1.108769 2.459741 4.769806 0.000000 15 S 2.709968 5.016131 6.239045 3.581841 0.000000 16 O 1.431982 3.824624 5.572739 1.994454 1.686995 17 O 3.515206 6.128051 7.510354 4.349913 1.461934 18 H 1.106677 3.458440 5.345636 1.803760 3.016641 19 H 3.931605 5.552408 5.908811 5.008185 2.424393 16 17 18 19 16 O 0.000000 17 O 2.580695 0.000000 18 H 2.082965 3.396889 0.000000 19 H 3.671579 3.032545 4.019186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3910460 0.6960152 0.5721648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0654255662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.783241065373E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.38D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100555 0.000070927 0.000149764 2 6 0.000104816 0.000022519 -0.000165017 3 6 0.000011205 -0.000042100 -0.000241855 4 6 0.000006362 -0.000034473 -0.000084696 5 6 0.000011535 0.000009229 0.000231309 6 6 0.000097107 0.000071889 0.000357003 7 1 0.000013439 -0.000047526 -0.000056542 8 1 0.000009662 0.000009935 0.000020032 9 1 0.000013008 0.000007216 -0.000027629 10 6 -0.000002628 -0.000185069 -0.000375249 11 6 -0.000054551 -0.000064002 -0.000244705 12 1 -0.000003759 -0.000003634 0.000032443 13 1 -0.000005186 0.000003568 0.000055478 14 1 -0.000004307 -0.000006419 -0.000022245 15 16 -0.000660192 -0.000003949 0.000202828 16 8 0.000081626 -0.000206668 -0.000471365 17 8 0.000286152 0.000381831 0.000726042 18 1 -0.000013516 -0.000001864 -0.000027922 19 1 0.000008672 0.000018591 -0.000057674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726042 RMS 0.000192077 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.027899612 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 12.11017 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973672 -1.069736 -0.198279 2 6 0 1.693112 -1.558330 0.069063 3 6 0 0.633883 -0.666176 0.296149 4 6 0 0.872192 0.722662 0.251929 5 6 0 2.157655 1.203932 -0.020541 6 6 0 3.207479 0.309132 -0.242787 7 1 0 -0.992072 -1.019269 1.652572 8 1 0 3.793368 -1.765404 -0.373953 9 1 0 1.518743 -2.631967 0.103624 10 6 0 -0.735354 -1.155972 0.580769 11 6 0 -0.292614 1.653064 0.441779 12 1 0 2.340499 2.277006 -0.064524 13 1 0 4.206850 0.685262 -0.454549 14 1 0 -0.071450 2.701274 0.155994 15 16 0 -1.970222 -0.271151 -0.463957 16 8 0 -1.334223 1.290484 -0.471713 17 8 0 -3.195901 -0.304805 0.332632 18 1 0 -0.683622 1.636445 1.476931 19 1 0 -0.854039 -2.240065 0.402531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396435 0.000000 3 C 2.425270 1.403379 0.000000 4 C 2.798499 2.431105 1.409828 0.000000 5 C 2.422198 2.802485 2.432997 1.399384 0.000000 6 C 1.399258 2.424453 2.804474 2.422667 1.397208 7 H 4.376679 3.163589 2.146692 2.910601 4.202702 8 H 1.089365 2.156437 3.411699 3.887862 3.408433 9 H 2.156045 1.088253 2.164342 3.419584 3.890726 10 C 3.790940 2.514196 1.481795 2.494314 3.781563 11 C 4.300225 3.794084 2.501694 1.502818 2.533628 12 H 3.408736 3.891883 3.421248 2.161493 1.089428 13 H 2.160189 3.409802 3.893074 3.408879 2.157912 14 H 4.859917 4.611448 3.443378 2.194212 2.691115 15 S 5.015019 3.919306 2.741380 3.095072 4.405888 16 O 4.919692 4.192009 2.879508 2.390470 3.521968 17 O 6.239441 5.054033 3.846969 4.196616 5.573292 18 H 4.848252 4.223452 2.903813 2.180868 3.240732 19 H 4.047470 2.657808 2.168492 3.432244 4.594606 6 7 8 9 10 6 C 0.000000 7 H 4.795128 0.000000 8 H 2.159669 5.250139 0.000000 9 H 3.409090 3.362175 2.480510 0.000000 10 C 4.286106 1.110564 4.668214 2.736270 0.000000 11 C 3.811224 3.016061 5.389488 4.664423 2.847107 12 H 2.157767 4.991980 4.306698 4.980117 4.654311 13 H 1.088604 5.862949 2.486609 4.305982 5.374700 14 H 4.078325 4.114574 5.930335 5.565510 3.936946 15 S 5.214808 2.448704 5.954818 4.250703 1.843709 16 O 4.652152 3.156677 5.969941 4.884265 2.729745 17 O 6.458429 2.666377 7.175131 5.262698 2.615407 18 H 4.456439 2.679330 5.919611 4.995570 2.933152 19 H 4.838467 1.752712 4.735676 2.423432 1.105039 11 12 13 14 15 11 C 0.000000 12 H 2.752985 0.000000 13 H 4.688839 2.483754 0.000000 14 H 1.108752 2.458887 4.768743 0.000000 15 S 2.708750 5.023441 6.250682 3.581198 0.000000 16 O 1.432090 3.826566 5.574054 1.994729 1.686196 17 O 3.503462 6.121700 7.510034 4.339344 1.462183 18 H 1.106664 3.454230 5.343414 1.803743 3.010201 19 H 3.933597 5.552219 5.908021 5.008997 2.423487 16 17 18 19 16 O 0.000000 17 O 2.580264 0.000000 18 H 2.083311 3.374822 0.000000 19 H 3.668740 3.038822 4.026252 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3955340 0.6951660 0.5715653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0616015044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.784206000054E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.25D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.30D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=7.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087386 0.000064733 0.000138811 2 6 0.000097155 0.000022017 -0.000150622 3 6 0.000009203 -0.000038321 -0.000221753 4 6 0.000005794 -0.000031346 -0.000079518 5 6 0.000004944 0.000006064 0.000212303 6 6 0.000083832 0.000063968 0.000328549 7 1 0.000013050 -0.000044414 -0.000056087 8 1 0.000008186 0.000009122 0.000018559 9 1 0.000012312 0.000007285 -0.000025265 10 6 -0.000005193 -0.000172144 -0.000346537 11 6 -0.000050039 -0.000057881 -0.000227833 12 1 -0.000004267 -0.000004042 0.000029792 13 1 -0.000006769 0.000002452 0.000051202 14 1 -0.000003926 -0.000006042 -0.000021135 15 16 -0.000604356 -0.000002069 0.000202004 16 8 0.000067699 -0.000190987 -0.000427429 17 8 0.000289001 0.000351733 0.000654109 18 1 -0.000012066 -0.000001162 -0.000025981 19 1 0.000008055 0.000021034 -0.000053168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654109 RMS 0.000176380 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.030874072 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 12.37953 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977410 -1.067623 -0.193585 2 6 0 1.695610 -1.558020 0.064044 3 6 0 0.634079 -0.667669 0.288382 4 6 0 0.871492 0.721386 0.249310 5 6 0 2.158390 1.204581 -0.013337 6 6 0 3.210513 0.311587 -0.231417 7 1 0 -0.989349 -1.036417 1.642299 8 1 0 3.798701 -1.762055 -0.366633 9 1 0 1.521993 -2.631932 0.093690 10 6 0 -0.734702 -1.161715 0.568392 11 6 0 -0.294428 1.651348 0.433949 12 1 0 2.340502 2.277962 -0.052668 13 1 0 4.211013 0.689257 -0.434893 14 1 0 -0.072895 2.699176 0.147114 15 16 0 -1.976888 -0.271166 -0.462516 16 8 0 -1.332267 1.285990 -0.482884 17 8 0 -3.191510 -0.295791 0.351604 18 1 0 -0.688998 1.636288 1.467766 19 1 0 -0.851261 -2.244286 0.379352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396378 0.000000 3 C 2.425584 1.403531 0.000000 4 C 2.798500 2.430881 1.409740 0.000000 5 C 2.422023 2.802163 2.433080 1.399488 0.000000 6 C 1.399282 2.424388 2.804844 2.422819 1.397126 7 H 4.371112 3.157841 2.145829 2.914278 4.203744 8 H 1.089357 2.156410 3.411973 3.887855 3.408279 9 H 2.155883 1.088260 2.164400 3.419373 3.890410 10 C 3.790678 2.513532 1.481907 2.495544 3.782558 11 C 4.300178 3.794354 2.502230 1.502762 2.532979 12 H 3.408585 3.891563 3.421248 2.161506 1.089430 13 H 2.160239 3.409756 3.893434 3.409042 2.157899 14 H 4.858931 4.610664 3.443170 2.194075 2.690389 15 S 5.025111 3.926894 2.745580 3.099214 4.413628 16 O 4.918995 4.189936 2.877178 2.389862 3.523037 17 O 6.240876 5.055676 3.844141 4.189642 5.568279 18 H 4.849100 4.226156 2.906836 2.181011 3.238465 19 H 4.046173 2.656489 2.168002 3.432200 4.594224 6 7 8 9 10 6 C 0.000000 7 H 4.792365 0.000000 8 H 2.159685 5.242879 0.000000 9 H 3.408974 3.354205 2.480319 0.000000 10 C 4.286611 1.110774 4.667593 2.734877 0.000000 11 C 3.810812 3.027722 5.389430 4.664939 2.850480 12 H 2.157662 4.994590 4.306583 4.979803 4.655531 13 H 1.088594 5.859730 2.486682 4.305871 5.375199 14 H 4.077332 4.126757 5.929230 5.564822 3.939790 15 S 5.225145 2.447669 5.965683 4.257317 1.843604 16 O 4.652908 3.166634 5.969165 4.881532 2.730115 17 O 6.457145 2.657806 7.178360 5.266990 2.613949 18 H 4.455137 2.695185 5.920574 4.999427 2.939350 19 H 4.837720 1.753012 4.734046 2.421612 1.105117 11 12 13 14 15 11 C 0.000000 12 H 2.751781 0.000000 13 H 4.688231 2.483726 0.000000 14 H 1.108736 2.458010 4.767638 0.000000 15 S 2.707467 5.030495 6.262052 3.580471 0.000000 16 O 1.432194 3.828619 5.575513 1.994997 1.685433 17 O 3.491592 6.114801 7.509078 4.328673 1.462431 18 H 1.106656 3.449831 5.341075 1.803728 3.003835 19 H 3.935607 5.552001 5.907223 5.009751 2.422598 16 17 18 19 16 O 0.000000 17 O 2.579765 0.000000 18 H 2.083636 3.352807 0.000000 19 H 3.665742 3.045352 4.033587 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3997334 0.6943685 0.5710107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592686977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.785087989953E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.34D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.61D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074996 0.000058421 0.000128512 2 6 0.000089878 0.000021468 -0.000135933 3 6 0.000007439 -0.000034719 -0.000201997 4 6 0.000005739 -0.000028213 -0.000074650 5 6 -0.000000841 0.000002980 0.000192738 6 6 0.000071542 0.000056308 0.000300085 7 1 0.000012690 -0.000041256 -0.000055815 8 1 0.000006750 0.000008320 0.000017215 9 1 0.000011631 0.000007301 -0.000022840 10 6 -0.000007633 -0.000159177 -0.000318044 11 6 -0.000045203 -0.000051898 -0.000210433 12 1 -0.000004684 -0.000004392 0.000027033 13 1 -0.000008243 0.000001384 0.000046930 14 1 -0.000003529 -0.000005671 -0.000019906 15 16 -0.000550495 0.000000200 0.000200246 16 8 0.000054213 -0.000174555 -0.000383742 17 8 0.000288901 0.000320406 0.000583158 18 1 -0.000010604 -0.000000545 -0.000023960 19 1 0.000007452 0.000023638 -0.000048598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583158 RMS 0.000160883 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034492513 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 12.64889 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981060 -1.065539 -0.188806 2 6 0 1.698083 -1.557707 0.059089 3 6 0 0.634245 -0.669160 0.280591 4 6 0 0.870718 0.720099 0.246611 5 6 0 2.158994 1.205185 -0.006175 6 6 0 3.213399 0.313988 -0.220016 7 1 0 -0.986616 -1.053887 1.631775 8 1 0 3.803940 -1.758741 -0.359174 9 1 0 1.525260 -2.631879 0.083865 10 6 0 -0.734066 -1.167504 0.555860 11 6 0 -0.296244 1.649691 0.426014 12 1 0 2.340337 2.278858 -0.040888 13 1 0 4.214967 0.693173 -0.415188 14 1 0 -0.074304 2.697082 0.137949 15 16 0 -1.983463 -0.271146 -0.460997 16 8 0 -1.330492 1.281525 -0.493902 17 8 0 -3.186715 -0.286776 0.370490 18 1 0 -0.694226 1.636368 1.458544 19 1 0 -0.848488 -2.248390 0.355750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396321 0.000000 3 C 2.425900 1.403685 0.000000 4 C 2.798506 2.430658 1.409650 0.000000 5 C 2.421846 2.801833 2.433158 1.399594 0.000000 6 C 1.399304 2.424319 2.805213 2.422977 1.397043 7 H 4.365444 3.151949 2.144972 2.918115 4.204895 8 H 1.089350 2.156383 3.412250 3.887854 3.408124 9 H 2.155719 1.088268 2.164457 3.419161 3.890088 10 C 3.790394 2.512845 1.482024 2.496800 3.783560 11 C 4.300140 3.794651 2.502804 1.502707 2.532305 12 H 3.408431 3.891236 3.421244 2.161519 1.089434 13 H 2.160288 3.409708 3.893794 3.409209 2.157887 14 H 4.857915 4.609859 3.442960 2.193932 2.689637 15 S 5.035042 3.934401 2.749684 3.103164 4.421127 16 O 4.918463 4.187996 2.874926 2.389327 3.524232 17 O 6.241854 5.057024 3.841098 4.182333 5.562771 18 H 4.849927 4.228916 2.909960 2.181142 3.236075 19 H 4.044888 2.655198 2.167514 3.432129 4.593813 6 7 8 9 10 6 C 0.000000 7 H 4.789607 0.000000 8 H 2.159701 5.235467 0.000000 9 H 3.408854 3.345983 2.480128 0.000000 10 C 4.287106 1.110983 4.666941 2.733445 0.000000 11 C 3.810387 3.039705 5.389381 4.665488 2.853968 12 H 2.157554 4.997360 4.306465 4.979483 4.656767 13 H 1.088583 5.856513 2.486758 4.305758 5.375684 14 H 4.076305 4.139275 5.928091 5.564113 3.942710 15 S 5.235249 2.446647 5.976398 4.263926 1.843489 16 O 4.653825 3.176618 5.968564 4.878920 2.730471 17 O 6.455314 2.649479 7.181110 5.271088 2.612572 18 H 4.453738 2.711636 5.921516 5.003378 2.945865 19 H 4.836963 1.753327 4.732437 2.419848 1.105193 11 12 13 14 15 11 C 0.000000 12 H 2.750529 0.000000 13 H 4.687598 2.483694 0.000000 14 H 1.108723 2.457109 4.766493 0.000000 15 S 2.706125 5.037287 6.273161 3.579665 0.000000 16 O 1.432292 3.830781 5.577138 1.995255 1.684709 17 O 3.479628 6.107374 7.507496 4.317938 1.462679 18 H 1.106655 3.445238 5.338601 1.803716 2.997563 19 H 3.937632 5.551748 5.906414 5.010438 2.421722 16 17 18 19 16 O 0.000000 17 O 2.579207 0.000000 18 H 2.083937 3.330893 0.000000 19 H 3.662586 3.052123 4.041200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4036385 0.6936204 0.5704980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582012246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.785887684081E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063272 0.000052061 0.000118582 2 6 0.000082891 0.000020894 -0.000121180 3 6 0.000005870 -0.000031267 -0.000182480 4 6 0.000006136 -0.000025077 -0.000069862 5 6 -0.000005799 0.000000042 0.000172926 6 6 0.000060157 0.000048972 0.000271652 7 1 0.000012356 -0.000038029 -0.000055700 8 1 0.000005345 0.000007533 0.000015940 9 1 0.000010949 0.000007264 -0.000020405 10 6 -0.000009980 -0.000146162 -0.000289592 11 6 -0.000040182 -0.000046091 -0.000192579 12 1 -0.000005008 -0.000004681 0.000024256 13 1 -0.000009611 0.000000370 0.000042657 14 1 -0.000003129 -0.000005310 -0.000018559 15 16 -0.000498351 0.000002532 0.000197537 16 8 0.000041512 -0.000157728 -0.000340809 17 8 0.000285870 0.000288302 0.000513435 18 1 -0.000009159 -0.000000017 -0.000021890 19 1 0.000006864 0.000026391 -0.000043927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513435 RMS 0.000145633 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.038923442 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 12.91825 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984628 -1.063490 -0.183920 2 6 0 1.700534 -1.557395 0.054218 3 6 0 0.634383 -0.670646 0.272770 4 6 0 0.869872 0.718801 0.243818 5 6 0 2.159467 1.205740 0.000924 6 6 0 3.216138 0.316331 -0.208586 7 1 0 -0.983873 -1.071699 1.620973 8 1 0 3.809091 -1.755469 -0.351529 9 1 0 1.528546 -2.631809 0.074182 10 6 0 -0.733446 -1.173339 0.543152 11 6 0 -0.298053 1.648096 0.417977 12 1 0 2.340007 2.279691 -0.029220 13 1 0 4.218715 0.697006 -0.395442 14 1 0 -0.075668 2.694993 0.128501 15 16 0 -1.989952 -0.271083 -0.459402 16 8 0 -1.328910 1.277107 -0.504747 17 8 0 -3.181520 -0.277789 0.389287 18 1 0 -0.699281 1.636688 1.449278 19 1 0 -0.845720 -2.252364 0.331684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396262 0.000000 3 C 2.426220 1.403840 0.000000 4 C 2.798520 2.430436 1.409560 0.000000 5 C 2.421665 2.801495 2.433231 1.399701 0.000000 6 C 1.399325 2.424246 2.805582 2.423142 1.396960 7 H 4.359668 3.145897 2.144120 2.922126 4.206172 8 H 1.089343 2.156357 3.412530 3.887860 3.407967 9 H 2.155554 1.088275 2.164514 3.418949 3.889757 10 C 3.790088 2.512133 1.482147 2.498084 3.784571 11 C 4.300113 3.794976 2.503415 1.502654 2.531604 12 H 3.408274 3.890902 3.421234 2.161533 1.089437 13 H 2.160338 3.409656 3.894152 3.409381 2.157874 14 H 4.856873 4.609037 3.442748 2.193782 2.688862 15 S 5.044823 3.941838 2.753699 3.106925 4.428384 16 O 4.918123 4.186213 2.872768 2.388870 3.525560 17 O 6.242377 5.058074 3.837841 4.174701 5.556782 18 H 4.850719 4.231722 2.913181 2.181259 3.233557 19 H 4.043617 2.653937 2.167027 3.432026 4.593369 6 7 8 9 10 6 C 0.000000 7 H 4.786858 0.000000 8 H 2.159717 5.227888 0.000000 9 H 3.408732 3.337477 2.479937 0.000000 10 C 4.287591 1.111190 4.666259 2.731972 0.000000 11 C 3.809950 3.052022 5.389344 4.666074 2.857574 12 H 2.157444 5.000314 4.306345 4.979156 4.658019 13 H 1.088572 5.853305 2.486836 4.305643 5.376156 14 H 4.075249 4.152142 5.926921 5.563387 3.945707 15 S 5.245125 2.445637 5.986980 4.270546 1.843363 16 O 4.654919 3.186633 5.968170 4.876458 2.730816 17 O 6.452942 2.641400 7.183383 5.274980 2.611274 18 H 4.452231 2.728705 5.922419 5.007411 2.952707 19 H 4.836194 1.753659 4.730851 2.418145 1.105269 11 12 13 14 15 11 C 0.000000 12 H 2.749229 0.000000 13 H 4.686941 2.483658 0.000000 14 H 1.108713 2.456184 4.765312 0.000000 15 S 2.704730 5.043813 6.284014 3.578787 0.000000 16 O 1.432382 3.833048 5.578944 1.995500 1.684020 17 O 3.467598 6.099435 7.505298 4.307175 1.462926 18 H 1.106660 3.440448 5.335980 1.803706 2.991401 19 H 3.939667 5.551453 5.905591 5.011048 2.420859 16 17 18 19 16 O 0.000000 17 O 2.578597 0.000000 18 H 2.084214 3.309125 0.000000 19 H 3.659270 3.059121 4.049096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4072432 0.6929200 0.5700248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582123769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000122 -0.000160 -0.000277 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.786605960000E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.07D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052137 0.000045736 0.000108748 2 6 0.000076112 0.000020307 -0.000106576 3 6 0.000004467 -0.000027966 -0.000163151 4 6 0.000006946 -0.000021917 -0.000064965 5 6 -0.000009978 -0.000002699 0.000153181 6 6 0.000049638 0.000042000 0.000243333 7 1 0.000012043 -0.000034715 -0.000055722 8 1 0.000003969 0.000006765 0.000014693 9 1 0.000010260 0.000007184 -0.000017988 10 6 -0.000012237 -0.000133131 -0.000261047 11 6 -0.000035088 -0.000040503 -0.000174345 12 1 -0.000005242 -0.000004911 0.000021485 13 1 -0.000010865 -0.000000582 0.000038398 14 1 -0.000002739 -0.000004963 -0.000017102 15 16 -0.000447909 0.000004653 0.000193935 16 8 0.000029863 -0.000140817 -0.000299039 17 8 0.000280093 0.000255864 0.000445088 18 1 -0.000007761 0.000000418 -0.000019798 19 1 0.000006292 0.000029278 -0.000039127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447909 RMS 0.000130694 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044435587 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 13.18760 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988115 -1.061480 -0.178908 2 6 0 1.702965 -1.557085 0.049446 3 6 0 0.634493 -0.672128 0.264917 4 6 0 0.868957 0.717494 0.240920 5 6 0 2.159814 1.206247 0.007941 6 6 0 3.218733 0.318611 -0.197132 7 1 0 -0.981123 -1.089871 1.609868 8 1 0 3.814159 -1.752246 -0.343664 9 1 0 1.531853 -2.631725 0.064673 10 6 0 -0.732842 -1.179216 0.530250 11 6 0 -0.299847 1.646568 0.409841 12 1 0 2.339515 2.280460 -0.017696 13 1 0 4.222259 0.700748 -0.375665 14 1 0 -0.076977 2.692914 0.118779 15 16 0 -1.996356 -0.270969 -0.457729 16 8 0 -1.327531 1.272752 -0.515408 17 8 0 -3.175927 -0.268855 0.407995 18 1 0 -0.704145 1.637250 1.439976 19 1 0 -0.842957 -2.256190 0.307121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396202 0.000000 3 C 2.426543 1.403997 0.000000 4 C 2.798542 2.430215 1.409467 0.000000 5 C 2.421483 2.801149 2.433296 1.399811 0.000000 6 C 1.399346 2.424168 2.805949 2.423313 1.396876 7 H 4.353777 3.139671 2.143273 2.926326 4.207590 8 H 1.089335 2.156331 3.412814 3.887875 3.407809 9 H 2.155388 1.088284 2.164572 3.418737 3.889419 10 C 3.789760 2.511396 1.482277 2.499396 3.785590 11 C 4.300099 3.795331 2.504066 1.502603 2.530877 12 H 3.408113 3.890560 3.421219 2.161546 1.089442 13 H 2.160387 3.409600 3.894508 3.409559 2.157860 14 H 4.855809 4.608199 3.442536 2.193626 2.688066 15 S 5.054463 3.949215 2.757628 3.110496 4.435399 16 O 4.917995 4.184608 2.870715 2.388494 3.527023 17 O 6.242446 5.058822 3.834372 4.166760 5.550325 18 H 4.851465 4.234563 2.916495 2.181361 3.230905 19 H 4.042360 2.652709 2.166540 3.431885 4.592887 6 7 8 9 10 6 C 0.000000 7 H 4.784126 0.000000 8 H 2.159735 5.220130 0.000000 9 H 3.408605 3.328661 2.479746 0.000000 10 C 4.288067 1.111396 4.665544 2.730455 0.000000 11 C 3.809501 3.064687 5.389319 4.666697 2.861300 12 H 2.157330 5.003472 4.306222 4.978821 4.659289 13 H 1.088562 5.850115 2.486916 4.305527 5.376613 14 H 4.074165 4.165369 5.925727 5.562647 3.948780 15 S 5.254776 2.444638 5.997439 4.277187 1.843226 16 O 4.656200 3.196684 5.968005 4.874167 2.731154 17 O 6.450037 2.633578 7.185175 5.278657 2.610052 18 H 4.450607 2.746410 5.923270 5.011515 2.959883 19 H 4.835411 1.754006 4.729293 2.416512 1.105344 11 12 13 14 15 11 C 0.000000 12 H 2.747879 0.000000 13 H 4.686261 2.483618 0.000000 14 H 1.108706 2.455234 4.764098 0.000000 15 S 2.703288 5.050068 6.294612 3.577846 0.000000 16 O 1.432465 3.835415 5.580939 1.995730 1.683369 17 O 3.455530 6.091003 7.502494 4.296419 1.463171 18 H 1.106672 3.435461 5.333202 1.803699 2.985363 19 H 3.941706 5.551110 5.904752 5.011570 2.420005 16 17 18 19 16 O 0.000000 17 O 2.577944 0.000000 18 H 2.084466 3.287542 0.000000 19 H 3.655790 3.066337 4.057278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4105409 0.6922661 0.5695891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591531361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000120 -0.000162 -0.000286 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.787243935087E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.87D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041535 0.000039501 0.000098817 2 6 0.000069510 0.000019722 -0.000092312 3 6 0.000003196 -0.000024798 -0.000143983 4 6 0.000008102 -0.000018758 -0.000059817 5 6 -0.000013382 -0.000005209 0.000133751 6 6 0.000039947 0.000035447 0.000215230 7 1 0.000011750 -0.000031304 -0.000055863 8 1 0.000002622 0.000006022 0.000013436 9 1 0.000009562 0.000007065 -0.000015624 10 6 -0.000014401 -0.000120125 -0.000232318 11 6 -0.000030015 -0.000035180 -0.000155826 12 1 -0.000005389 -0.000005085 0.000018757 13 1 -0.000012002 -0.000001470 0.000034167 14 1 -0.000002369 -0.000004636 -0.000015547 15 16 -0.000399137 0.000006347 0.000189471 16 8 0.000019448 -0.000124097 -0.000258756 17 8 0.000271714 0.000223511 0.000378308 18 1 -0.000006429 0.000000761 -0.000017715 19 1 0.000005738 0.000032286 -0.000034178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399137 RMS 0.000116134 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 21 Maximum DWI gradient std dev = 0.051405703 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 13.45696 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991523 -1.059514 -0.173757 2 6 0 1.705376 -1.556779 0.044790 3 6 0 0.634578 -0.673602 0.257029 4 6 0 0.867976 0.716180 0.237911 5 6 0 2.160036 1.206703 0.014861 6 6 0 3.221185 0.320827 -0.185660 7 1 0 -0.978366 -1.108416 1.598434 8 1 0 3.819143 -1.749080 -0.335550 9 1 0 1.535179 -2.631629 0.055365 10 6 0 -0.732253 -1.185132 0.517139 11 6 0 -0.301622 1.645111 0.401610 12 1 0 2.338863 2.281164 -0.006344 13 1 0 4.225598 0.704397 -0.355870 14 1 0 -0.078223 2.690848 0.108786 15 16 0 -2.002676 -0.270800 -0.455978 16 8 0 -1.326359 1.268474 -0.525874 17 8 0 -3.169941 -0.260000 0.426609 18 1 0 -0.708804 1.638055 1.430647 19 1 0 -0.840199 -2.259852 0.282031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396140 0.000000 3 C 2.426869 1.404157 0.000000 4 C 2.798572 2.429995 1.409373 0.000000 5 C 2.421298 2.800794 2.433354 1.399923 0.000000 6 C 1.399366 2.424085 2.806314 2.423491 1.396791 7 H 4.347766 3.133259 2.142432 2.930725 4.209162 8 H 1.089328 2.156305 3.413102 3.887898 3.407650 9 H 2.155221 1.088292 2.164630 3.418524 3.889071 10 C 3.789409 2.510632 1.482412 2.500737 3.786620 11 C 4.300098 3.795717 2.504756 1.502555 2.530126 12 H 3.407949 3.890209 3.421197 2.161561 1.089447 13 H 2.160437 3.409540 3.894863 3.409742 2.157847 14 H 4.854728 4.607349 3.442323 2.193464 2.687250 15 S 5.063965 3.956535 2.761474 3.113881 4.442171 16 O 4.918091 4.183196 2.868775 2.388201 3.528620 17 O 6.242058 5.059263 3.830690 4.158522 5.543411 18 H 4.852155 4.237432 2.919899 2.181446 3.228119 19 H 4.041119 2.651518 2.166052 3.431701 4.592362 6 7 8 9 10 6 C 0.000000 7 H 4.781418 0.000000 8 H 2.159753 5.212182 0.000000 9 H 3.408475 3.319510 2.479556 0.000000 10 C 4.288533 1.111600 4.664796 2.728890 0.000000 11 C 3.809040 3.077707 5.389309 4.667358 2.865147 12 H 2.157213 5.006852 4.306097 4.978478 4.660579 13 H 1.088551 5.846951 2.487000 4.305407 5.377058 14 H 4.073058 4.178961 5.924514 5.561896 3.951928 15 S 5.264202 2.443649 6.007778 4.283854 1.843078 16 O 4.657676 3.206772 5.968086 4.872067 2.731487 17 O 6.446606 2.626021 7.186483 5.282102 2.608905 18 H 4.448860 2.764764 5.924056 5.015682 2.967395 19 H 4.834612 1.754369 4.727765 2.414957 1.105419 11 12 13 14 15 11 C 0.000000 12 H 2.746480 0.000000 13 H 4.685557 2.483573 0.000000 14 H 1.108701 2.454262 4.762854 0.000000 15 S 2.701807 5.056051 6.304954 3.576848 0.000000 16 O 1.432539 3.837878 5.583128 1.995943 1.682752 17 O 3.443447 6.082095 7.499089 4.285702 1.463415 18 H 1.106691 3.430277 5.330261 1.803696 2.979462 19 H 3.943742 5.550713 5.903896 5.011991 2.419160 16 17 18 19 16 O 0.000000 17 O 2.577256 0.000000 18 H 2.084692 3.266176 0.000000 19 H 3.652142 3.073761 4.065743 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4135251 0.6916579 0.5691895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0609083399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000118 -0.000164 -0.000295 Rot= 1.000000 -0.000226 0.000115 -0.000044 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) = -0.787802968799E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.85D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.38D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031457 0.000033429 0.000088651 2 6 0.000063049 0.000019148 -0.000078552 3 6 0.000002042 -0.000021781 -0.000124989 4 6 0.000009563 -0.000015600 -0.000054340 5 6 -0.000016060 -0.000007460 0.000114855 6 6 0.000031068 0.000029330 0.000187454 7 1 0.000011475 -0.000027786 -0.000056105 8 1 0.000001305 0.000005310 0.000012146 9 1 0.000008853 0.000006913 -0.000013343 10 6 -0.000016468 -0.000107202 -0.000203365 11 6 -0.000025049 -0.000030157 -0.000137128 12 1 -0.000005451 -0.000005206 0.000016105 13 1 -0.000013018 -0.000002288 0.000029981 14 1 -0.000002026 -0.000004332 -0.000013903 15 16 -0.000352062 0.000007450 0.000184186 16 8 0.000010398 -0.000107803 -0.000220204 17 8 0.000260902 0.000191629 0.000313276 18 1 -0.000005179 0.000001010 -0.000015660 19 1 0.000005203 0.000035396 -0.000029064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352062 RMS 0.000102033 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060397452 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 13.72632 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994849 -1.057595 -0.168456 2 6 0 1.707766 -1.556479 0.040262 3 6 0 0.634636 -0.675066 0.249110 4 6 0 0.866932 0.714859 0.234787 5 6 0 2.160136 1.207109 0.021674 6 6 0 3.223494 0.322974 -0.174176 7 1 0 -0.975606 -1.127342 1.586650 8 1 0 3.824041 -1.745977 -0.327169 9 1 0 1.538522 -2.631523 0.046281 10 6 0 -0.731681 -1.191081 0.503809 11 6 0 -0.303372 1.643728 0.393289 12 1 0 2.338056 2.281803 0.004817 13 1 0 4.228734 0.707947 -0.336070 14 1 0 -0.079401 2.688798 0.098531 15 16 0 -2.008914 -0.270573 -0.454149 16 8 0 -1.325399 1.264283 -0.536139 17 8 0 -3.163564 -0.251246 0.445127 18 1 0 -0.713248 1.639107 1.421297 19 1 0 -0.837445 -2.263329 0.256393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396077 0.000000 3 C 2.427199 1.404320 0.000000 4 C 2.798612 2.429777 1.409276 0.000000 5 C 2.421112 2.800429 2.433405 1.400037 0.000000 6 C 1.399386 2.423996 2.806678 2.423677 1.396705 7 H 4.341632 3.126653 2.141599 2.935334 4.210901 8 H 1.089320 2.156278 3.413393 3.887931 3.407490 9 H 2.155052 1.088301 2.164688 3.418310 3.888715 10 C 3.789035 2.509839 1.482553 2.502108 3.787661 11 C 4.300113 3.796134 2.505485 1.502509 2.529349 12 H 3.407782 3.889850 3.421169 2.161575 1.089453 13 H 2.160487 3.409476 3.895215 3.409932 2.157833 14 H 4.853633 4.606488 3.442108 2.193296 2.686416 15 S 5.073329 3.963800 2.765239 3.117082 4.448700 16 O 4.918420 4.181988 2.866955 2.387993 3.530351 17 O 6.241213 5.059388 3.826797 4.150000 5.536054 18 H 4.852782 4.240322 2.923390 2.181515 3.225197 19 H 4.039897 2.650368 2.165561 3.431468 4.591789 6 7 8 9 10 6 C 0.000000 7 H 4.778741 0.000000 8 H 2.159773 5.204039 0.000000 9 H 3.408341 3.310005 2.479366 0.000000 10 C 4.288990 1.111803 4.664015 2.727274 0.000000 11 C 3.808569 3.091090 5.389314 4.668058 2.869113 12 H 2.157093 5.010472 4.305970 4.978127 4.661889 13 H 1.088540 5.843825 2.487086 4.305286 5.377491 14 H 4.071929 4.192923 5.923285 5.561135 3.955147 15 S 5.273403 2.442671 6.017999 4.290550 1.842918 16 O 4.659347 3.216902 5.968423 4.870171 2.731814 17 O 6.442653 2.618737 7.187301 5.285302 2.607833 18 H 4.446985 2.783777 5.924771 5.019902 2.975246 19 H 4.833796 1.754747 4.726272 2.413490 1.105494 11 12 13 14 15 11 C 0.000000 12 H 2.745031 0.000000 13 H 4.684830 2.483523 0.000000 14 H 1.108700 2.453269 4.761583 0.000000 15 S 2.700292 5.061761 6.315037 3.575802 0.000000 16 O 1.432604 3.840428 5.585510 1.996137 1.682171 17 O 3.431372 6.072729 7.495091 4.275050 1.463656 18 H 1.106716 3.424899 5.327155 1.803697 2.973706 19 H 3.945767 5.550255 5.903021 5.012297 2.418323 16 17 18 19 16 O 0.000000 17 O 2.576541 0.000000 18 H 2.084893 3.245057 0.000000 19 H 3.648323 3.081385 4.074486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4161895 0.6910951 0.5688250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0633935668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.788284659487E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.32D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.04D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021912 0.000027587 0.000078164 2 6 0.000056712 0.000018596 -0.000065440 3 6 0.000000990 -0.000018935 -0.000106210 4 6 0.000011278 -0.000012455 -0.000048499 5 6 -0.000018056 -0.000009440 0.000096669 6 6 0.000022988 0.000023662 0.000160123 7 1 0.000011219 -0.000024158 -0.000056434 8 1 0.000000024 0.000004636 0.000010808 9 1 0.000008135 0.000006736 -0.000011163 10 6 -0.000018431 -0.000094426 -0.000174188 11 6 -0.000020254 -0.000025474 -0.000118360 12 1 -0.000005435 -0.000005279 0.000013555 13 1 -0.000013912 -0.000003034 0.000025859 14 1 -0.000001716 -0.000004056 -0.000012184 15 16 -0.000306731 0.000007855 0.000178124 16 8 0.000002778 -0.000092124 -0.000183567 17 8 0.000247832 0.000160557 0.000250177 18 1 -0.000004021 0.000001166 -0.000013655 19 1 0.000004687 0.000038585 -0.000023778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306731 RMS 0.000088487 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 = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.072279904 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 13.99568 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998092 -1.055728 -0.162998 2 6 0 1.710132 -1.556185 0.035874 3 6 0 0.634669 -0.676519 0.241160 4 6 0 0.865827 0.713535 0.231546 5 6 0 2.160117 1.207466 0.028371 6 6 0 3.225660 0.325051 -0.162688 7 1 0 -0.972846 -1.146656 1.574494 8 1 0 3.828848 -1.742942 -0.318507 9 1 0 1.541876 -2.631410 0.037443 10 6 0 -0.731125 -1.197058 0.490252 11 6 0 -0.305094 1.642423 0.384882 12 1 0 2.337100 2.282379 0.015769 13 1 0 4.231664 0.711395 -0.316281 14 1 0 -0.080504 2.686767 0.088021 15 16 0 -2.015068 -0.270286 -0.452242 16 8 0 -1.324651 1.260190 -0.546200 17 8 0 -3.156801 -0.242612 0.463544 18 1 0 -0.717471 1.640405 1.411933 19 1 0 -0.834696 -2.266602 0.230191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396011 0.000000 3 C 2.427532 1.404485 0.000000 4 C 2.798662 2.429561 1.409176 0.000000 5 C 2.420923 2.800055 2.433448 1.400155 0.000000 6 C 1.399406 2.423902 2.807040 2.423871 1.396618 7 H 4.335377 3.119846 2.140774 2.940160 4.212819 8 H 1.089313 2.156252 3.413688 3.887973 3.407330 9 H 2.154882 1.088311 2.164746 3.418096 3.888351 10 C 3.788637 2.509017 1.482700 2.503508 3.788713 11 C 4.300143 3.796582 2.506253 1.502465 2.528548 12 H 3.407613 3.889482 3.421133 2.161591 1.089459 13 H 2.160537 3.409407 3.895564 3.410128 2.157818 14 H 4.852528 4.605620 3.441891 2.193122 2.685567 15 S 5.082553 3.971008 2.768923 3.120100 4.454986 16 O 4.918986 4.180991 2.865259 2.387868 3.532211 17 O 6.239905 5.059191 3.822691 4.141205 5.528265 18 H 4.853344 4.243228 2.926965 2.181567 3.222141 19 H 4.038697 2.649264 2.165068 3.431181 4.591164 6 7 8 9 10 6 C 0.000000 7 H 4.776105 0.000000 8 H 2.159794 5.195698 0.000000 9 H 3.408202 3.300129 2.479176 0.000000 10 C 4.289440 1.112003 4.663200 2.725607 0.000000 11 C 3.808087 3.104840 5.389335 4.668797 2.873197 12 H 2.156970 5.014345 4.305841 4.977768 4.663221 13 H 1.088529 5.840745 2.487175 4.305162 5.377914 14 H 4.070783 4.207256 5.922045 5.560367 3.958433 15 S 5.282376 2.441702 6.028097 4.297272 1.842746 16 O 4.661212 3.227076 5.969020 4.868487 2.732138 17 O 6.438184 2.611735 7.187620 5.288240 2.606834 18 H 4.444982 2.803453 5.925409 5.024169 2.983434 19 H 4.832961 1.755140 4.724820 2.412121 1.105569 11 12 13 14 15 11 C 0.000000 12 H 2.743534 0.000000 13 H 4.684081 2.483469 0.000000 14 H 1.108702 2.452257 4.760288 0.000000 15 S 2.698748 5.067199 6.324859 3.574714 0.000000 16 O 1.432659 3.843059 5.588083 1.996311 1.681624 17 O 3.419324 6.062923 7.490505 4.264490 1.463893 18 H 1.106749 3.419329 5.323881 1.803702 2.968105 19 H 3.947770 5.549730 5.902126 5.012473 2.417493 16 17 18 19 16 O 0.000000 17 O 2.575805 0.000000 18 H 2.085070 3.224209 0.000000 19 H 3.644325 3.089201 4.083499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4185287 0.6905775 0.5684952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0665510009 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.788690838819E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.77D-04 Max=9.00D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012905 0.000022022 0.000067331 2 6 0.000050525 0.000018069 -0.000053094 3 6 0.000000027 -0.000016265 -0.000087691 4 6 0.000013193 -0.000009350 -0.000042286 5 6 -0.000019409 -0.000011141 0.000079323 6 6 0.000015707 0.000018459 0.000133348 7 1 0.000010986 -0.000020419 -0.000056834 8 1 -0.000001214 0.000004004 0.000009405 9 1 0.000007410 0.000006537 -0.000009110 10 6 -0.000020303 -0.000081862 -0.000144848 11 6 -0.000015689 -0.000021166 -0.000099644 12 1 -0.000005350 -0.000005307 0.000011117 13 1 -0.000014682 -0.000003707 0.000021845 14 1 -0.000001444 -0.000003809 -0.000010404 15 16 -0.000263146 0.000007543 0.000171329 16 8 -0.000003411 -0.000077255 -0.000148966 17 8 0.000232661 0.000130590 0.000189214 18 1 -0.000002957 0.000001227 -0.000011716 19 1 0.000004190 0.000041830 -0.000018320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263146 RMS 0.000075614 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.088474392 at pt 285 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 14.26504 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001370 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765567 -1.139715 -0.434472 2 6 0 1.614609 -1.555141 0.142487 3 6 0 0.632494 -0.606624 0.668548 4 6 0 0.934471 0.819778 0.535746 5 6 0 2.180681 1.198895 -0.126140 6 6 0 3.057848 0.273236 -0.577062 7 1 0 -1.201808 -0.464656 1.803735 8 1 0 3.504739 -1.848056 -0.808916 9 1 0 1.386075 -2.614266 0.255202 10 6 0 -0.572936 -1.047422 1.138811 11 6 0 0.021372 1.772464 0.885036 12 1 0 2.378302 2.266455 -0.230512 13 1 0 3.994311 0.552768 -1.054647 14 1 0 0.134822 2.813498 0.607167 15 16 0 -1.942498 -0.165311 -0.591500 16 8 0 -1.425055 1.185053 -0.547325 17 8 0 -3.208467 -0.654035 -0.151943 18 1 0 -0.820194 1.596487 1.544948 19 1 0 -0.833890 -2.097717 1.158184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352836 0.000000 3 C 2.459845 1.463207 0.000000 4 C 2.851990 2.501496 1.464052 0.000000 5 C 2.430279 2.824413 2.507650 1.461116 0.000000 6 C 1.449893 2.437961 2.864967 2.458817 1.352626 7 H 4.604925 3.446898 2.161820 2.796651 4.234743 8 H 1.090106 2.136249 3.460324 3.941032 3.391640 9 H 2.133764 1.089348 2.183888 3.474955 3.913696 10 C 3.691793 2.456785 1.366935 2.474348 3.772060 11 C 4.213370 3.763341 2.465845 1.365050 2.452360 12 H 3.434177 3.914966 3.480048 2.182813 1.090703 13 H 2.181497 3.396968 3.951633 3.458795 2.137489 14 H 4.861453 4.635807 3.456686 2.149292 2.707438 15 S 4.810405 3.888878 2.900528 3.243152 4.367862 16 O 4.793599 4.150188 2.986965 2.621799 3.630278 17 O 6.000399 4.915357 3.927905 4.450727 5.698853 18 H 4.925707 4.222313 2.780662 2.168090 3.457725 19 H 4.050977 2.705768 2.147880 3.467897 4.648094 6 7 8 9 10 6 C 0.000000 7 H 4.935316 0.000000 8 H 2.180217 5.557996 0.000000 9 H 3.438773 3.703500 2.491618 0.000000 10 C 4.227404 1.084997 4.589345 2.659604 0.000000 11 C 3.688577 2.710145 5.302026 4.637080 2.892984 12 H 2.134199 4.941085 4.304953 5.004186 4.643989 13 H 1.087745 6.017071 2.462523 4.306821 5.313342 14 H 4.049619 3.736930 5.923827 5.581231 3.961094 15 S 5.019561 2.524951 5.705374 4.218257 2.376509 16 O 4.574791 2.880775 5.794053 4.793885 2.924569 17 O 6.348799 2.808420 6.850141 5.011795 2.960882 18 H 4.614448 2.112087 6.009210 4.925598 2.686324 19 H 4.876282 1.794153 4.770275 2.451622 1.082401 11 12 13 14 15 11 C 0.000000 12 H 2.653977 0.000000 13 H 4.586313 2.495478 0.000000 14 H 1.083436 2.456454 4.771602 0.000000 15 S 3.129204 4.971229 5.997987 3.824312 0.000000 16 O 2.118694 3.966779 5.479661 2.533358 1.446783 17 O 4.170741 6.304556 7.358753 4.876229 1.426442 18 H 1.083829 3.719072 5.570162 1.809034 2.987961 19 H 3.972956 5.593984 5.935758 5.036075 2.832772 16 17 18 19 16 O 0.000000 17 O 2.592128 0.000000 18 H 2.216470 3.694338 0.000000 19 H 3.746307 3.072338 3.714420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9964537 0.6881474 0.5905035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9490726328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= -0.008542 0.007179 0.006233 Rot= 0.999979 0.005732 -0.002455 0.001785 Ang= 0.74 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) = -0.387633871441E-02 A.U. after 19 cycles NFock= 18 Conv=0.62D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.24D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.73D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=3.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062800 -0.000001794 -0.000114553 2 6 -0.000034388 -0.000053851 -0.000017576 3 6 0.000361269 0.000075658 0.000118332 4 6 0.000465373 -0.000051517 0.000189815 5 6 0.000148805 0.000067775 0.000063940 6 6 0.000081962 -0.000112485 -0.000112989 7 1 0.000090728 -0.000061000 -0.000006795 8 1 0.000004165 -0.000001915 -0.000001646 9 1 -0.000009768 -0.000007190 -0.000039663 10 6 0.000565086 -0.000317348 0.001410754 11 6 0.000953997 0.000626123 0.001436083 12 1 0.000011534 0.000001484 -0.000034070 13 1 -0.000002815 -0.000011031 -0.000027060 14 1 0.000211137 0.000054654 0.000286498 15 16 -0.001786436 -0.000043098 -0.001595470 16 8 -0.001231250 0.000211749 -0.001511119 17 8 -0.000135068 -0.000419982 -0.000105327 18 1 0.000154520 0.000076113 -0.000092138 19 1 0.000088349 -0.000032345 0.000152985 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786436 RMS 0.000534254 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 = 0.000000889 at pt 34 Maximum DWI gradient std dev = 0.100043294 at pt 1 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.26926 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765493 -1.140815 -0.435290 2 6 0 1.615278 -1.555844 0.141161 3 6 0 0.633114 -0.607390 0.671375 4 6 0 0.936646 0.822394 0.539078 5 6 0 2.183660 1.199193 -0.126402 6 6 0 3.058511 0.273298 -0.578152 7 1 0 -1.201227 -0.462155 1.803550 8 1 0 3.504837 -1.848579 -0.810341 9 1 0 1.385544 -2.614930 0.252463 10 6 0 -0.562751 -1.050579 1.153647 11 6 0 0.036635 1.777565 0.900499 12 1 0 2.381061 2.266712 -0.232091 13 1 0 3.994460 0.551296 -1.057794 14 1 0 0.157533 2.820942 0.635831 15 16 0 -1.949274 -0.163808 -0.598113 16 8 0 -1.436789 1.183521 -0.559938 17 8 0 -3.209804 -0.657746 -0.152820 18 1 0 -0.819319 1.599150 1.540143 19 1 0 -0.824850 -2.100374 1.174773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351865 0.000000 3 C 2.460952 1.464697 0.000000 4 C 2.854516 2.504975 1.467623 0.000000 5 C 2.430963 2.825753 2.510854 1.462834 0.000000 6 C 1.451201 2.438461 2.866963 2.460085 1.351563 7 H 4.605198 3.448535 2.160491 2.796329 4.235830 8 H 1.090056 2.135762 3.461621 3.943429 3.391489 9 H 2.133138 1.089417 2.184457 3.478341 3.915108 10 C 3.689183 2.454431 1.363486 2.476674 3.773960 11 C 4.212830 3.765677 2.469068 1.361248 2.449236 12 H 3.435159 3.916334 3.483107 2.183366 1.090748 13 H 2.181997 3.396769 3.953635 3.460306 2.136880 14 H 4.862538 4.639610 3.461344 2.147224 2.704859 15 S 4.817684 3.897477 2.911544 3.254894 4.377377 16 O 4.803878 4.160622 3.001332 2.640349 3.646348 17 O 6.001443 4.916750 3.930630 4.456747 5.704242 18 H 4.925506 4.223553 2.780852 2.165385 3.457632 19 H 4.050138 2.705382 2.146641 3.471246 4.650950 6 7 8 9 10 6 C 0.000000 7 H 4.935459 0.000000 8 H 2.180707 5.558923 0.000000 9 H 3.439564 3.705630 2.491636 0.000000 10 C 4.226738 1.084559 4.586864 2.656159 0.000000 11 C 3.685235 2.713696 5.301350 4.640422 2.902024 12 H 2.133634 4.941997 4.304981 5.005624 4.646581 13 H 1.087815 6.017436 2.461781 4.306763 5.312687 14 H 4.047211 3.740123 5.924550 5.586026 3.971853 15 S 5.026865 2.533095 5.712339 4.225220 2.403637 16 O 4.586563 2.889605 5.803103 4.801436 2.948138 17 O 6.351340 2.810698 6.851045 5.011192 2.977930 18 H 4.613309 2.112869 6.009154 4.927272 2.690031 19 H 4.877248 1.794654 4.769723 2.449748 1.082225 11 12 13 14 15 11 C 0.000000 12 H 2.649218 0.000000 13 H 4.582906 2.495494 0.000000 14 H 1.083190 2.450416 4.768823 0.000000 15 S 3.155725 4.979277 6.004220 3.856162 0.000000 16 O 2.157949 3.982055 5.490541 2.579317 1.442010 17 O 4.192802 6.310032 7.360855 4.905324 1.425201 18 H 1.083344 3.718721 5.569537 1.806874 2.992817 19 H 3.981933 5.597193 5.936452 5.047265 2.856175 16 17 18 19 16 O 0.000000 17 O 2.588357 0.000000 18 H 2.228084 3.697854 0.000000 19 H 3.763994 3.087342 3.717526 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9820784 0.6852805 0.5889760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5696653602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000375 0.000090 0.000338 Rot= 1.000000 -0.000052 -0.000036 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) = -0.423686855117E-02 A.U. after 15 cycles NFock= 14 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=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.74D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.82D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047839 -0.000073776 -0.000176014 2 6 0.000012799 -0.000080414 -0.000099204 3 6 0.000346204 0.000027217 0.000328928 4 6 0.000533196 0.000124324 0.000419131 5 6 0.000328422 0.000068994 0.000052920 6 6 0.000123761 -0.000101423 -0.000181428 7 1 0.000064887 -0.000026306 0.000001952 8 1 -0.000003251 -0.000005316 -0.000026126 9 1 -0.000002045 -0.000007215 -0.000025578 10 6 0.001170550 -0.000414292 0.002069450 11 6 0.001757717 0.000806307 0.002107098 12 1 0.000037496 0.000001617 -0.000011470 13 1 -0.000000647 -0.000018731 -0.000038096 14 1 0.000287209 0.000043088 0.000375315 15 16 -0.002654486 0.000330779 -0.002465009 16 8 -0.002056202 -0.000006818 -0.002313932 17 8 -0.000255051 -0.000719125 -0.000179537 18 1 0.000135542 0.000088977 -0.000065094 19 1 0.000126061 -0.000037886 0.000226693 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654486 RMS 0.000823985 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 = 0.000002055 at pt 14 Maximum DWI gradient std dev = 0.037847500 at pt 24 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 0.53852 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765397 -1.141872 -0.436526 2 6 0 1.616030 -1.556423 0.140109 3 6 0 0.634271 -0.607902 0.674451 4 6 0 0.939324 0.824722 0.542664 5 6 0 2.186867 1.199392 -0.126230 6 6 0 3.059272 0.273154 -0.579439 7 1 0 -1.199804 -0.459849 1.804470 8 1 0 3.504410 -1.849235 -0.812847 9 1 0 1.385280 -2.615449 0.250431 10 6 0 -0.552651 -1.053292 1.168522 11 6 0 0.051363 1.782387 0.915568 12 1 0 2.384506 2.266835 -0.232598 13 1 0 3.994590 0.549755 -1.061256 14 1 0 0.180581 2.827841 0.664290 15 16 0 -1.956413 -0.162329 -0.604911 16 8 0 -1.448441 1.182508 -0.572502 17 8 0 -3.211345 -0.661932 -0.153820 18 1 0 -0.817023 1.602616 1.537118 19 1 0 -0.814991 -2.102799 1.192543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351076 0.000000 3 C 2.461928 1.465968 0.000000 4 C 2.856720 2.507954 1.470659 0.000000 5 C 2.431563 2.826890 2.513555 1.464295 0.000000 6 C 1.452269 2.438862 2.868646 2.461203 1.350707 7 H 4.605436 3.449854 2.159327 2.796095 4.236770 8 H 1.090009 2.135379 3.462753 3.945519 3.391385 9 H 2.132618 1.089474 2.184960 3.481243 3.916303 10 C 3.686933 2.452336 1.360611 2.478835 3.775702 11 C 4.212533 3.767913 2.472125 1.358181 2.446549 12 H 3.435978 3.917495 3.485710 2.183866 1.090783 13 H 2.182385 3.396588 3.955325 3.461620 2.136391 14 H 4.863300 4.642957 3.465583 2.145453 2.702211 15 S 4.825283 3.906520 2.923517 3.267491 4.387504 16 O 4.814319 4.171395 3.016314 2.659517 3.662637 17 O 6.002642 4.918339 3.934173 4.463551 5.710164 18 H 4.925567 4.225033 2.781517 2.163056 3.457263 19 H 4.049250 2.704812 2.145576 3.474240 4.653469 6 7 8 9 10 6 C 0.000000 7 H 4.935590 0.000000 8 H 2.181091 5.559709 0.000000 9 H 3.440198 3.707332 2.491657 0.000000 10 C 4.226206 1.084163 4.584659 2.653075 0.000000 11 C 3.682438 2.717203 5.300908 4.643566 2.910308 12 H 2.133160 4.942846 4.304986 5.006842 4.649007 13 H 1.087876 6.017758 2.461124 4.306685 5.312163 14 H 4.044768 3.743578 5.924931 5.590347 3.981842 15 S 5.034620 2.542851 5.719220 4.232768 2.430931 16 O 4.598527 2.899854 5.812053 4.809540 2.971936 17 O 6.354225 2.814611 6.851669 5.010850 2.995063 18 H 4.612260 2.114654 6.009358 4.929277 2.694364 19 H 4.878010 1.794943 4.768973 2.447770 1.082065 11 12 13 14 15 11 C 0.000000 12 H 2.645096 0.000000 13 H 4.579984 2.495478 0.000000 14 H 1.082964 2.444672 4.765905 0.000000 15 S 3.181972 4.988290 6.010803 3.888282 0.000000 16 O 2.196274 3.997847 5.501440 2.624974 1.437941 17 O 4.214682 6.316441 7.363228 4.934874 1.424057 18 H 1.082929 3.717911 5.568813 1.805053 3.000255 19 H 3.990232 5.600134 5.936979 5.057808 2.880817 16 17 18 19 16 O 0.000000 17 O 2.585553 0.000000 18 H 2.241802 3.704082 0.000000 19 H 3.782841 3.103434 3.721402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9676807 0.6822854 0.5873823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1803316319 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000415 0.000092 0.000384 Rot= 1.000000 -0.000053 -0.000043 0.000036 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) = -0.471574380367E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.40D-08 Max=8.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.94D-09 Max=2.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033330 -0.000112982 -0.000246450 2 6 0.000052210 -0.000075189 -0.000117239 3 6 0.000392105 0.000034839 0.000449667 4 6 0.000625886 0.000193810 0.000553358 5 6 0.000468946 0.000048911 0.000102640 6 6 0.000157269 -0.000113846 -0.000232217 7 1 0.000072448 -0.000011737 0.000023443 8 1 -0.000008475 -0.000008986 -0.000039219 9 1 -0.000004172 -0.000006101 -0.000029032 10 6 0.001458930 -0.000388414 0.002448423 11 6 0.002125821 0.000857386 0.002434427 12 1 0.000050688 0.000000212 -0.000005359 13 1 -0.000000822 -0.000022939 -0.000049611 14 1 0.000330616 0.000043938 0.000430214 15 16 -0.003263565 0.000463739 -0.003003241 16 8 -0.002436665 0.000009418 -0.002725986 17 8 -0.000335864 -0.000966191 -0.000226907 18 1 0.000129001 0.000088458 -0.000040879 19 1 0.000152313 -0.000034327 0.000273968 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263565 RMS 0.000989030 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001372 at pt 14 Maximum DWI gradient std dev = 0.021587218 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 0.80781 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765302 -1.142910 -0.438055 2 6 0 1.616773 -1.556858 0.139185 3 6 0 0.635874 -0.608133 0.677681 4 6 0 0.942491 0.826825 0.546444 5 6 0 2.190334 1.199489 -0.125683 6 6 0 3.060174 0.272808 -0.580859 7 1 0 -1.197330 -0.457456 1.806735 8 1 0 3.503629 -1.850059 -0.815989 9 1 0 1.384884 -2.615797 0.248422 10 6 0 -0.542688 -1.055374 1.183452 11 6 0 0.065549 1.786829 0.930328 12 1 0 2.388413 2.266824 -0.232585 13 1 0 3.994707 0.548114 -1.065057 14 1 0 0.203634 2.834186 0.692861 15 16 0 -1.963908 -0.160882 -0.611900 16 8 0 -1.459908 1.181977 -0.584978 17 8 0 -3.213012 -0.666655 -0.154883 18 1 0 -0.813609 1.606247 1.535669 19 1 0 -0.804615 -2.104735 1.211316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350436 0.000000 3 C 2.462786 1.467045 0.000000 4 C 2.858624 2.510470 1.473207 0.000000 5 C 2.432077 2.827822 2.515797 1.465518 0.000000 6 C 1.453135 2.439169 2.870054 2.462179 1.350017 7 H 4.605582 3.450882 2.158264 2.795809 4.237449 8 H 1.089963 2.135076 3.463733 3.947322 3.391314 9 H 2.132182 1.089521 2.185405 3.483701 3.917284 10 C 3.685071 2.450562 1.358248 2.480768 3.777254 11 C 4.212424 3.769940 2.474863 1.355730 2.444348 12 H 3.436649 3.918442 3.487887 2.184302 1.090811 13 H 2.182689 3.396421 3.956741 3.462749 2.135995 14 H 4.863991 4.645943 3.469383 2.144026 2.699856 15 S 4.833221 3.915885 2.936311 3.280927 4.398266 16 O 4.824841 4.182296 3.031683 2.679136 3.679066 17 O 6.003935 4.919935 3.938338 4.471079 5.716598 18 H 4.925653 4.226365 2.782198 2.161008 3.456763 19 H 4.048436 2.704210 2.144666 3.476848 4.655661 6 7 8 9 10 6 C 0.000000 7 H 4.935608 0.000000 8 H 2.181399 5.560309 0.000000 9 H 3.440689 3.708721 2.491667 0.000000 10 C 4.225811 1.083764 4.582791 2.650422 0.000000 11 C 3.680180 2.720251 5.300658 4.646371 2.917558 12 H 2.132759 4.943489 4.304973 5.007837 4.651185 13 H 1.087931 6.017941 2.460574 4.306592 5.311772 14 H 4.042628 3.746775 5.925263 5.594210 3.990784 15 S 5.042862 2.554485 5.726162 4.240421 2.458306 16 O 4.610613 2.911525 5.820937 4.817726 2.995726 17 O 6.357429 2.820405 6.852063 5.010235 3.012120 18 H 4.611284 2.116504 6.009566 4.931129 2.698459 19 H 4.878646 1.795070 4.768206 2.445865 1.081915 11 12 13 14 15 11 C 0.000000 12 H 2.641678 0.000000 13 H 4.577582 2.495427 0.000000 14 H 1.082781 2.439592 4.763258 0.000000 15 S 3.207919 4.998034 6.017734 3.920596 0.000000 16 O 2.233611 4.013808 5.512267 2.670214 1.434577 17 O 4.236299 6.323551 7.365819 4.964678 1.423001 18 H 1.082574 3.716992 5.568062 1.803591 3.009649 19 H 3.997550 5.602750 5.937421 5.067376 2.906311 16 17 18 19 16 O 0.000000 17 O 2.583756 0.000000 18 H 2.257178 3.712302 0.000000 19 H 3.802440 3.120088 3.725141 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9533855 0.6791806 0.5857402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7850329930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000443 0.000092 0.000424 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.525293631767E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.93D-08 Max=7.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.47D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018534 -0.000135028 -0.000308362 2 6 0.000072968 -0.000057053 -0.000115812 3 6 0.000438583 0.000057872 0.000529917 4 6 0.000702534 0.000222428 0.000639845 5 6 0.000569122 0.000025764 0.000161948 6 6 0.000185097 -0.000132671 -0.000265675 7 1 0.000079613 0.000001902 0.000046392 8 1 -0.000014523 -0.000012217 -0.000050884 9 1 -0.000006674 -0.000003528 -0.000029921 10 6 0.001586088 -0.000297728 0.002596601 11 6 0.002248351 0.000823948 0.002530366 12 1 0.000061002 -0.000001752 0.000003124 13 1 -0.000000847 -0.000025714 -0.000057025 14 1 0.000342194 0.000033387 0.000446875 15 16 -0.003614150 0.000536313 -0.003275262 16 8 -0.002581107 0.000055492 -0.002878545 17 8 -0.000380514 -0.001151261 -0.000257795 18 1 0.000127965 0.000085231 -0.000014211 19 1 0.000165764 -0.000025386 0.000298423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614150 RMS 0.001064294 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 = 0.000000922 at pt 33 Maximum DWI gradient std dev = 0.014987564 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 1.07713 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765167 -1.143950 -0.439890 2 6 0 1.617504 -1.557159 0.138378 3 6 0 0.637892 -0.608100 0.681106 4 6 0 0.946135 0.828753 0.550440 5 6 0 2.194096 1.199489 -0.124766 6 6 0 3.061215 0.272278 -0.582395 7 1 0 -1.193928 -0.454809 1.810167 8 1 0 3.502458 -1.851055 -0.819794 9 1 0 1.384340 -2.615977 0.246460 10 6 0 -0.532854 -1.056787 1.198357 11 6 0 0.079249 1.790872 0.944764 12 1 0 2.392835 2.266692 -0.231984 13 1 0 3.994842 0.546358 -1.069137 14 1 0 0.226314 2.839874 0.721083 15 16 0 -1.971736 -0.159433 -0.619047 16 8 0 -1.471245 1.181819 -0.597334 17 8 0 -3.214757 -0.671912 -0.156017 18 1 0 -0.809186 1.609885 1.535716 19 1 0 -0.793938 -2.106082 1.230777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349913 0.000000 3 C 2.463548 1.467960 0.000000 4 C 2.860278 2.512589 1.475341 0.000000 5 C 2.432516 2.828571 2.517654 1.466546 0.000000 6 C 1.453842 2.439396 2.871236 2.463036 1.349459 7 H 4.605661 3.451696 2.157277 2.795409 4.237851 8 H 1.089919 2.134835 3.464589 3.948886 3.391268 9 H 2.131812 1.089561 2.185789 3.485770 3.918074 10 C 3.683530 2.449075 1.356287 2.482431 3.778584 11 C 4.212435 3.771710 2.477229 1.353756 2.442582 12 H 3.437199 3.919201 3.489697 2.184673 1.090832 13 H 2.182932 3.396264 3.957933 3.463725 2.135673 14 H 4.864616 4.648532 3.472682 2.142865 2.697868 15 S 4.841448 3.925554 2.949891 3.295175 4.409665 16 O 4.835410 4.193286 3.047406 2.699217 3.695722 17 O 6.005239 4.921492 3.943064 4.479297 5.723532 18 H 4.925711 4.227475 2.782777 2.159186 3.456202 19 H 4.047722 2.703646 2.143881 3.479075 4.657537 6 7 8 9 10 6 C 0.000000 7 H 4.935510 0.000000 8 H 2.181650 5.560777 0.000000 9 H 3.441065 3.709891 2.491672 0.000000 10 C 4.225497 1.083378 4.581216 2.648172 0.000000 11 C 3.678378 2.722680 5.300534 4.648786 2.923721 12 H 2.132418 4.943867 4.304953 5.008635 4.653068 13 H 1.087978 6.017978 2.460123 4.306493 5.311462 14 H 4.040825 3.749417 5.925558 5.597553 3.998512 15 S 5.051565 2.567745 5.733122 4.248171 2.485675 16 O 4.622844 2.924299 5.829712 4.825932 3.019345 17 O 6.360905 2.827855 6.852150 5.009299 3.029037 18 H 4.610379 2.118091 6.009726 4.932712 2.702093 19 H 4.879179 1.795101 4.767484 2.444129 1.081774 11 12 13 14 15 11 C 0.000000 12 H 2.638905 0.000000 13 H 4.575639 2.495355 0.000000 14 H 1.082620 2.435300 4.760977 0.000000 15 S 3.233533 5.008530 6.025012 3.952621 0.000000 16 O 2.270032 4.030080 5.523089 2.714605 1.431754 17 O 4.257640 6.331370 7.368601 4.994288 1.422017 18 H 1.082265 3.716059 5.567318 1.802432 3.020763 19 H 4.003812 5.605028 5.937799 5.075745 2.932319 16 17 18 19 16 O 0.000000 17 O 2.582811 0.000000 18 H 2.274086 3.722275 0.000000 19 H 3.822438 3.136942 3.728489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392806 0.6759803 0.5840582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3869165582 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000462 0.000092 0.000453 Rot= 1.000000 -0.000055 -0.000054 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.580899889371E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.74D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.31D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.22D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.59D-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 6 0.000000558 -0.000146811 -0.000360963 2 6 0.000082213 -0.000035411 -0.000102898 3 6 0.000480769 0.000085381 0.000583344 4 6 0.000761745 0.000227293 0.000692092 5 6 0.000639714 0.000004241 0.000220011 6 6 0.000205883 -0.000150907 -0.000284170 7 1 0.000085584 0.000013732 0.000064906 8 1 -0.000020852 -0.000014721 -0.000060878 9 1 -0.000009048 -0.000000792 -0.000028872 10 6 0.001605759 -0.000180171 0.002592058 11 6 0.002226050 0.000746779 0.002482362 12 1 0.000069228 -0.000003577 0.000012600 13 1 -0.000000484 -0.000027481 -0.000060748 14 1 0.000332155 0.000021710 0.000435132 15 16 -0.003773844 0.000571511 -0.003357373 16 8 -0.002586383 0.000103551 -0.002864526 17 8 -0.000394404 -0.001278987 -0.000278498 18 1 0.000126930 0.000078568 0.000012022 19 1 0.000168428 -0.000013910 0.000304398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773844 RMS 0.001080559 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 = 0.000000606 at pt 67 Maximum DWI gradient std dev = 0.011722074 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.34644 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764957 -1.145007 -0.442042 2 6 0 1.618222 -1.557339 0.137688 3 6 0 0.640309 -0.607824 0.684769 4 6 0 0.950251 0.830548 0.554676 5 6 0 2.198185 1.199404 -0.123482 6 6 0 3.062392 0.271579 -0.584034 7 1 0 -1.189710 -0.451798 1.814594 8 1 0 3.500861 -1.852221 -0.824298 9 1 0 1.383647 -2.616002 0.244578 10 6 0 -0.523154 -1.057520 1.213160 11 6 0 0.092516 1.794526 0.958855 12 1 0 2.397822 2.266449 -0.230741 13 1 0 3.995023 0.544469 -1.073438 14 1 0 0.248323 2.844881 0.748552 15 16 0 -1.979869 -0.157965 -0.626318 16 8 0 -1.482516 1.181959 -0.609544 17 8 0 -3.216542 -0.677689 -0.157235 18 1 0 -0.803848 1.613407 1.537173 19 1 0 -0.783168 -2.106777 1.250606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349484 0.000000 3 C 2.464223 1.468738 0.000000 4 C 2.861716 2.514372 1.477126 0.000000 5 C 2.432894 2.829170 2.519190 1.467410 0.000000 6 C 1.454423 2.439561 2.872228 2.463787 1.349007 7 H 4.605685 3.452349 2.156343 2.794859 4.237975 8 H 1.089875 2.134644 3.465338 3.950245 3.391243 9 H 2.131500 1.089595 2.186115 3.487506 3.918707 10 C 3.682257 2.447846 1.354647 2.483812 3.779682 11 C 4.212517 3.773207 2.479210 1.352155 2.441201 12 H 3.437654 3.919805 3.491197 2.184984 1.090846 13 H 2.183129 3.396117 3.958936 3.464568 2.135412 14 H 4.865199 4.650733 3.475470 2.141922 2.696293 15 S 4.849906 3.935507 2.964229 3.310213 4.421700 16 O 4.846014 4.204365 3.063487 2.719789 3.712697 17 O 6.006482 4.922977 3.948310 4.488180 5.730958 18 H 4.925698 4.228310 2.783172 2.157552 3.455629 19 H 4.047129 2.703172 2.143203 3.480939 4.659122 6 7 8 9 10 6 C 0.000000 7 H 4.935287 0.000000 8 H 2.181860 5.561151 0.000000 9 H 3.441353 3.710915 2.491677 0.000000 10 C 4.225228 1.083013 4.579900 2.646300 0.000000 11 C 3.676960 2.724401 5.300492 4.650802 2.928802 12 H 2.132129 4.943950 4.304933 5.009272 4.654645 13 H 1.088019 6.017868 2.459755 4.306394 5.311198 14 H 4.039387 3.751330 5.925844 5.600374 4.004968 15 S 5.060701 2.582390 5.740044 4.256012 2.512946 16 O 4.635259 2.937915 5.838358 4.834141 3.042679 17 O 6.364611 2.836756 6.851861 5.008018 3.045750 18 H 4.609537 2.119180 6.009796 4.933947 2.705110 19 H 4.879633 1.795080 4.766858 2.442640 1.081643 11 12 13 14 15 11 C 0.000000 12 H 2.636719 0.000000 13 H 4.574103 2.495276 0.000000 14 H 1.082474 2.431860 4.759128 0.000000 15 S 3.258799 5.019805 6.032634 3.983992 0.000000 16 O 2.305610 4.046805 5.533989 2.757814 1.429349 17 O 4.278710 6.339908 7.371551 5.023369 1.421094 18 H 1.082000 3.715195 5.566604 1.801532 3.033393 19 H 4.009003 5.606977 5.938131 5.082809 2.958514 16 17 18 19 16 O 0.000000 17 O 2.582580 0.000000 18 H 2.292407 3.733795 0.000000 19 H 3.842529 3.153668 3.731262 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9254206 0.6726973 0.5823410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9881161074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000474 0.000092 0.000474 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.635895318942E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-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 6 -0.000020492 -0.000152351 -0.000403354 2 6 0.000084652 -0.000015300 -0.000083892 3 6 0.000514529 0.000110828 0.000618150 4 6 0.000803001 0.000220344 0.000719974 5 6 0.000687783 -0.000013716 0.000271100 6 6 0.000219552 -0.000165397 -0.000290440 7 1 0.000089256 0.000023824 0.000078046 8 1 -0.000027040 -0.000016415 -0.000069090 9 1 -0.000011014 0.000001675 -0.000026481 10 6 0.001558122 -0.000060131 0.002489212 11 6 0.002123150 0.000652910 0.002349066 12 1 0.000075661 -0.000005121 0.000021990 13 1 0.000000200 -0.000028524 -0.000061524 14 1 0.000309028 0.000011863 0.000405002 15 16 -0.003794475 0.000581171 -0.003309373 16 8 -0.002514348 0.000142839 -0.002747577 17 8 -0.000385174 -0.001356252 -0.000292170 18 1 0.000124640 0.000069857 0.000034890 19 1 0.000162967 -0.000002106 0.000296470 ------------------------------------------------------------------- Cartesian Forces: Max 0.003794475 RMS 0.001059114 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= -0.0000056462 Current lowest Hessian eigenvalue = 0.0000444191 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000386 at pt 33 Maximum DWI gradient std dev = 0.009872896 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.61577 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764638 -1.146089 -0.444521 2 6 0 1.618927 -1.557417 0.137121 3 6 0 0.643114 -0.607325 0.688703 4 6 0 0.954836 0.832244 0.559167 5 6 0 2.202622 1.199244 -0.121834 6 6 0 3.063701 0.270724 -0.585760 7 1 0 -1.184778 -0.448360 1.819859 8 1 0 3.498803 -1.853551 -0.829538 9 1 0 1.382809 -2.615886 0.242806 10 6 0 -0.513599 -1.057585 1.227786 11 6 0 0.105399 1.797820 0.972577 12 1 0 2.403420 2.266108 -0.228813 13 1 0 3.995277 0.542434 -1.077903 14 1 0 0.269462 2.849236 0.774937 15 16 0 -1.988278 -0.156473 -0.633681 16 8 0 -1.493788 1.182342 -0.621580 17 8 0 -3.218331 -0.683964 -0.158547 18 1 0 -0.797682 1.616744 1.539932 19 1 0 -0.772491 -2.106791 1.270499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349130 0.000000 3 C 2.464818 1.469397 0.000000 4 C 2.862966 2.515873 1.478617 0.000000 5 C 2.433223 2.829653 2.520462 1.468136 0.000000 6 C 1.454905 2.439678 2.873059 2.464442 1.348641 7 H 4.605663 3.452879 2.155452 2.794143 4.237835 8 H 1.089834 2.134492 3.465991 3.951426 3.391237 9 H 2.131237 1.089623 2.186387 3.488960 3.919218 10 C 3.681207 2.446846 1.353266 2.484915 3.780557 11 C 4.212638 3.774436 2.480816 1.350847 2.440158 12 H 3.438037 3.920290 3.492439 2.185240 1.090854 13 H 2.183290 3.395982 3.959778 3.465295 2.135200 14 H 4.865759 4.652575 3.477768 2.141157 2.695141 15 S 4.858532 3.945719 2.979293 3.326013 4.434366 16 O 4.856659 4.215554 3.079951 2.740893 3.730078 17 O 6.007600 4.924368 3.954044 4.497702 5.738864 18 H 4.925589 4.228850 2.783338 2.156075 3.455083 19 H 4.046669 2.702821 2.142620 3.482467 4.660446 6 7 8 9 10 6 C 0.000000 7 H 4.934942 0.000000 8 H 2.182037 5.561456 0.000000 9 H 3.441574 3.711841 2.491687 0.000000 10 C 4.224977 1.082675 4.578812 2.644779 0.000000 11 C 3.675865 2.725394 5.300502 4.652434 2.932853 12 H 2.131886 4.943739 4.304919 5.009783 4.655922 13 H 1.088055 6.017613 2.459454 4.306303 5.310954 14 H 4.038316 3.752442 5.926145 5.602701 4.010175 15 S 5.070235 2.598205 5.746867 4.263938 2.540027 16 O 4.647907 2.952169 5.846867 4.842366 3.065648 17 O 6.368506 2.846918 6.851135 5.006386 3.062203 18 H 4.608754 2.119636 6.009752 4.934798 2.707429 19 H 4.880025 1.795040 4.766365 2.441444 1.081519 11 12 13 14 15 11 C 0.000000 12 H 2.635058 0.000000 13 H 4.572921 2.495198 0.000000 14 H 1.082337 2.429265 4.757736 0.000000 15 S 3.283719 5.031880 6.040590 4.014459 0.000000 16 O 2.340417 4.064116 5.545047 2.799615 1.427267 17 O 4.299521 6.349169 7.374646 5.051693 1.420222 18 H 1.081774 3.714456 5.565937 1.800847 3.047361 19 H 4.013158 5.608617 5.938434 5.088561 2.984589 16 17 18 19 16 O 0.000000 17 O 2.582934 0.000000 18 H 2.312013 3.746683 0.000000 19 H 3.862463 3.169975 3.733355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9118379 0.6693439 0.5805910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5901040161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000481 0.000092 0.000485 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.688768410691E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.02D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.74D-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 6 -0.000043040 -0.000153878 -0.000434973 2 6 0.000083186 0.000001276 -0.000062373 3 6 0.000538305 0.000131370 0.000638360 4 6 0.000827322 0.000208005 0.000729980 5 6 0.000717939 -0.000027826 0.000312736 6 6 0.000226744 -0.000175262 -0.000287206 7 1 0.000090475 0.000031991 0.000086189 8 1 -0.000032758 -0.000017303 -0.000075387 9 1 -0.000012481 0.000003707 -0.000023293 10 6 0.001470332 0.000047871 0.002327493 11 6 0.001980115 0.000559451 0.002169753 12 1 0.000080453 -0.000006401 0.000030526 13 1 0.000001048 -0.000029016 -0.000060141 14 1 0.000279573 0.000005127 0.000364870 15 16 -0.003716410 0.000570972 -0.003176795 16 8 -0.002403365 0.000171764 -0.002571311 17 8 -0.000360362 -0.001390928 -0.000300404 18 1 0.000120880 0.000060579 0.000052985 19 1 0.000152042 0.000008499 0.000278992 ------------------------------------------------------------------- Cartesian Forces: Max 0.003716410 RMS 0.001014577 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 = 0.000000233 at pt 33 Maximum DWI gradient std dev = 0.008537601 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 = 0.26932 NET REACTION COORDINATE UP TO THIS POINT = 1.88509 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764184 -1.147206 -0.447330 2 6 0 1.619620 -1.557407 0.136680 3 6 0 0.646291 -0.606625 0.692929 4 6 0 0.959880 0.833868 0.563925 5 6 0 2.207425 1.199017 -0.119825 6 6 0 3.065137 0.269722 -0.587555 7 1 0 -1.179230 -0.444478 1.825823 8 1 0 3.496257 -1.855036 -0.835529 9 1 0 1.381835 -2.615644 0.241174 10 6 0 -0.504210 -1.057016 1.242164 11 6 0 0.117951 1.800806 0.985907 12 1 0 2.409659 2.265676 -0.226177 13 1 0 3.995620 0.540241 -1.082484 14 1 0 0.289630 2.853013 0.800002 15 16 0 -1.996925 -0.154963 -0.641106 16 8 0 -1.505131 1.182930 -0.633414 17 8 0 -3.220098 -0.690709 -0.159960 18 1 0 -0.790773 1.619879 1.543862 19 1 0 -0.762065 -2.106128 1.290176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348837 0.000000 3 C 2.465338 1.469955 0.000000 4 C 2.864054 2.517139 1.479865 0.000000 5 C 2.433517 2.830049 2.521517 1.468746 0.000000 6 C 1.455308 2.439761 2.873749 2.465009 1.348343 7 H 4.605603 3.453314 2.154593 2.793269 4.237459 8 H 1.089794 2.134371 3.466557 3.952453 3.391247 9 H 2.131018 1.089646 2.186611 3.490179 3.919638 10 C 3.680343 2.446045 1.352096 2.485761 3.781225 11 C 4.212778 3.775419 2.482076 1.349771 2.439405 12 H 3.438366 3.920687 3.493470 2.185450 1.090858 13 H 2.183422 3.395859 3.960479 3.465919 2.135026 14 H 4.866314 4.654103 3.479622 2.140541 2.694388 15 S 4.867264 3.956159 2.995036 3.342541 4.447646 16 O 4.867363 4.226885 3.096823 2.762562 3.747947 17 O 6.008545 4.925650 3.960235 4.507834 5.747233 18 H 4.925376 4.229102 2.783264 2.154733 3.454587 19 H 4.046343 2.702605 2.142121 3.483693 4.661540 6 7 8 9 10 6 C 0.000000 7 H 4.934484 0.000000 8 H 2.182189 5.561713 0.000000 9 H 3.441749 3.712700 2.491705 0.000000 10 C 4.224729 1.082365 4.577923 2.643572 0.000000 11 C 3.675038 2.725699 5.300543 4.653715 2.935966 12 H 2.131684 4.943254 4.304912 5.010202 4.656923 13 H 1.088087 6.017225 2.459207 4.306222 5.310714 14 H 4.037592 3.752773 5.926478 5.604589 4.014227 15 S 5.080127 2.614992 5.753529 4.271930 2.566827 16 O 4.660837 2.966903 5.855252 4.850634 3.088202 17 O 6.372554 2.858165 6.849926 5.004406 3.078341 18 H 4.608026 2.119427 6.009589 4.935269 2.709042 19 H 4.880370 1.795000 4.766023 2.440558 1.081402 11 12 13 14 15 11 C 0.000000 12 H 2.633852 0.000000 13 H 4.572043 2.495127 0.000000 14 H 1.082209 2.427454 4.756788 0.000000 15 S 3.308308 5.044763 6.048860 4.043889 0.000000 16 O 2.374524 4.082127 5.556346 2.839898 1.425440 17 O 4.320096 6.359148 7.377864 5.079142 1.419394 18 H 1.081585 3.713873 5.565327 1.800338 3.062508 19 H 4.016359 5.609976 5.938716 5.093075 3.010277 16 17 18 19 16 O 0.000000 17 O 2.583756 0.000000 18 H 2.332759 3.760778 0.000000 19 H 3.882042 3.185629 3.734744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8985496 0.6659325 0.5788093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1938560901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000483 0.000093 0.000489 Rot= 1.000000 -0.000053 -0.000064 0.000045 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) = -0.738675876983E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065137 -0.000152611 -0.000455470 2 6 0.000079545 0.000014021 -0.000040941 3 6 0.000551584 0.000146304 0.000645891 4 6 0.000836346 0.000193723 0.000726431 5 6 0.000733528 -0.000038637 0.000344254 6 6 0.000228462 -0.000180708 -0.000276962 7 1 0.000089544 0.000038059 0.000090169 8 1 -0.000037754 -0.000017459 -0.000079659 9 1 -0.000013464 0.000005283 -0.000019762 10 6 0.001360915 0.000136489 0.002135071 11 6 0.001822284 0.000476125 0.001970724 12 1 0.000083713 -0.000007501 0.000037736 13 1 0.000001916 -0.000029069 -0.000057318 14 1 0.000248596 0.000001485 0.000321088 15 16 -0.003571004 0.000544850 -0.002993493 16 8 -0.002276725 0.000191723 -0.002365368 17 8 -0.000326250 -0.001391085 -0.000304059 18 1 0.000115910 0.000051941 0.000065903 19 1 0.000137990 0.000017067 0.000255765 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571004 RMS 0.000956959 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 = 0.000000128 at pt 33 Maximum DWI gradient std dev = 0.007514729 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.15442 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763578 -1.148362 -0.450459 2 6 0 1.620299 -1.557322 0.136368 3 6 0 0.649820 -0.605740 0.697450 4 6 0 0.965367 0.835444 0.568950 5 6 0 2.212601 1.198729 -0.117463 6 6 0 3.066693 0.268582 -0.589403 7 1 0 -1.173160 -0.440169 1.832365 8 1 0 3.493215 -1.856664 -0.842258 9 1 0 1.380734 -2.615292 0.239701 10 6 0 -0.495004 -1.055865 1.256229 11 6 0 0.130223 1.803545 0.998824 12 1 0 2.416557 2.265157 -0.222829 13 1 0 3.996063 0.537883 -1.087140 14 1 0 0.308820 2.856309 0.823606 15 16 0 -2.005770 -0.153448 -0.648565 16 8 0 -1.516614 1.183701 -0.645018 17 8 0 -3.221820 -0.697883 -0.161476 18 1 0 -0.783204 1.622840 1.548810 19 1 0 -0.752011 -2.104823 1.309399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348592 0.000000 3 C 2.465787 1.470426 0.000000 4 C 2.865002 2.518212 1.480910 0.000000 5 C 2.433783 2.830383 2.522395 1.469261 0.000000 6 C 1.455648 2.439820 2.874318 2.465498 1.348101 7 H 4.605511 3.453673 2.153765 2.792258 4.236884 8 H 1.089756 2.134274 3.467046 3.953349 3.391272 9 H 2.130836 1.089665 2.186794 3.491205 3.919990 10 C 3.679632 2.445415 1.351099 2.486380 3.781712 11 C 4.212924 3.776186 2.483035 1.348880 2.438892 12 H 3.438655 3.921020 3.494328 2.185623 1.090857 13 H 2.183531 3.395749 3.961058 3.466453 2.134884 14 H 4.866874 4.655364 3.481089 2.140047 2.693986 15 S 4.876042 3.966782 3.011393 3.359748 4.461514 16 O 4.878157 4.238396 3.114122 2.784822 3.766376 17 O 6.009279 4.926811 3.966843 4.518534 5.756041 18 H 4.925068 4.229096 2.782973 2.153514 3.454154 19 H 4.046145 2.702521 2.141697 3.484656 4.662437 6 7 8 9 10 6 C 0.000000 7 H 4.933927 0.000000 8 H 2.182321 5.561935 0.000000 9 H 3.441889 3.713504 2.491732 0.000000 10 C 4.224476 1.082086 4.577206 2.642637 0.000000 11 C 3.674429 2.725408 5.300606 4.654692 2.938263 12 H 2.131517 4.942538 4.304915 5.010554 4.657681 13 H 1.088116 6.016724 2.459000 4.306155 5.310470 14 H 4.037176 3.752416 5.926853 5.606100 4.017263 15 S 5.090333 2.632577 5.759974 4.279965 2.593263 16 O 4.674103 2.982003 5.863541 4.858981 3.110319 17 O 6.376721 2.870336 6.848207 5.002090 3.094118 18 H 4.607350 2.118602 6.009319 4.935398 2.710004 19 H 4.880676 1.794975 4.765832 2.439966 1.081293 11 12 13 14 15 11 C 0.000000 12 H 2.633030 0.000000 13 H 4.571418 2.495064 0.000000 14 H 1.082087 2.426323 4.756239 0.000000 15 S 3.332594 5.058447 6.057416 4.072255 0.000000 16 O 2.408007 4.100931 5.567959 2.878661 1.423816 17 O 4.340464 6.369825 7.381180 5.105692 1.418606 18 H 1.081429 3.713455 5.564778 1.799968 3.078689 19 H 4.018723 5.611086 5.938983 5.096489 3.035359 16 17 18 19 16 O 0.000000 17 O 2.584937 0.000000 18 H 2.354489 3.775935 0.000000 19 H 3.901123 3.200455 3.735474 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8855620 0.6624757 0.5769961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.7999873487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.785219501245E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.95D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085002 -0.000149322 -0.000464949 2 6 0.000074595 0.000023456 -0.000021492 3 6 0.000554522 0.000156022 0.000641832 4 6 0.000832042 0.000179328 0.000712293 5 6 0.000737190 -0.000046935 0.000365898 6 6 0.000225931 -0.000182359 -0.000261760 7 1 0.000086871 0.000042041 0.000090956 8 1 -0.000041835 -0.000017002 -0.000081834 9 1 -0.000014042 0.000006459 -0.000016251 10 6 0.001242565 0.000203445 0.001931647 11 6 0.001665085 0.000407245 0.001769396 12 1 0.000085557 -0.000008510 0.000043385 13 1 0.000002705 -0.000028770 -0.000053619 14 1 0.000219131 0.000000271 0.000278020 15 16 -0.003382653 0.000506463 -0.002784011 16 8 -0.002147902 0.000204724 -0.002149600 17 8 -0.000287595 -0.001364546 -0.000303721 18 1 0.000110168 0.000044669 0.000073960 19 1 0.000122667 0.000023320 0.000229851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382653 RMS 0.000893071 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 = 0.000000057 at pt 33 Maximum DWI gradient std dev = 0.006713573 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.42375 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762811 -1.149557 -0.453883 2 6 0 1.620962 -1.557173 0.136181 3 6 0 0.653668 -0.604688 0.702250 4 6 0 0.971272 0.836989 0.574231 5 6 0 2.218146 1.198384 -0.114760 6 6 0 3.068363 0.267311 -0.591286 7 1 0 -1.166655 -0.435479 1.839378 8 1 0 3.489684 -1.858424 -0.849679 9 1 0 1.379510 -2.614839 0.238398 10 6 0 -0.486000 -1.054196 1.269929 11 6 0 0.142273 1.806107 1.011316 12 1 0 2.424116 2.264552 -0.218787 13 1 0 3.996616 0.535359 -1.091835 14 1 0 0.327104 2.859232 0.845701 15 16 0 -2.014772 -0.151947 -0.656034 16 8 0 -1.528302 1.184637 -0.656369 17 8 0 -3.223478 -0.705445 -0.163096 18 1 0 -0.775052 1.625688 1.554616 19 1 0 -0.742413 -2.102935 1.327983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348386 0.000000 3 C 2.466173 1.470822 0.000000 4 C 2.865832 2.519126 1.481787 0.000000 5 C 2.434027 2.830670 2.523126 1.469697 0.000000 6 C 1.455938 2.439861 2.874782 2.465918 1.347903 7 H 4.605394 3.453966 2.152967 2.791147 4.236158 8 H 1.089721 2.134196 3.467466 3.954133 3.391311 9 H 2.130687 1.089681 2.186941 3.492071 3.920293 10 C 3.679048 2.444925 1.350244 2.486808 3.782047 11 C 4.213072 3.776776 2.483743 1.348137 2.438570 12 H 3.438913 3.921306 3.495044 2.185765 1.090853 13 H 2.183620 3.395651 3.961533 3.466909 2.134767 14 H 4.867440 4.656406 3.482235 2.139653 2.693871 15 S 4.884813 3.977541 3.028281 3.377574 4.475932 16 O 4.889082 4.250121 3.131857 2.807687 3.785420 17 O 6.009779 4.927840 3.973819 4.529755 5.765255 18 H 4.924685 4.228882 2.782507 2.152405 3.453786 19 H 4.046057 2.702553 2.141338 3.485400 4.663166 6 7 8 9 10 6 C 0.000000 7 H 4.933296 0.000000 8 H 2.182436 5.562130 0.000000 9 H 3.442004 3.714256 2.491769 0.000000 10 C 4.224216 1.081838 4.576634 2.641929 0.000000 11 C 3.673994 2.724644 5.300684 4.655419 2.939888 12 H 2.131380 4.941644 4.304926 5.010856 4.658233 13 H 1.088141 6.016136 2.458824 4.306102 5.310222 14 H 4.037014 3.751510 5.927267 5.607301 4.019455 15 S 5.100807 2.650806 5.766160 4.288006 2.619262 16 O 4.687756 2.997385 5.871778 4.867443 3.131995 17 O 6.380977 2.883280 6.845969 4.999448 3.109497 18 H 4.606726 2.117274 6.008963 4.935244 2.710419 19 H 4.880950 1.794969 4.765779 2.439631 1.081190 11 12 13 14 15 11 C 0.000000 12 H 2.632515 0.000000 13 H 4.570995 2.495010 0.000000 14 H 1.081972 2.425745 4.756022 0.000000 15 S 3.356617 5.072907 6.066226 4.099609 0.000000 16 O 2.440947 4.120595 5.579956 2.915993 1.422361 17 O 4.360667 6.381167 7.384572 5.131396 1.417857 18 H 1.081301 3.713190 5.564291 1.799706 3.095782 19 H 4.020392 5.611982 5.939235 5.098976 3.059669 16 17 18 19 16 O 0.000000 17 O 2.586378 0.000000 18 H 2.377050 3.792031 0.000000 19 H 3.919618 3.214339 3.735646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8728745 0.6589855 0.5751512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4088544565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.828289550594E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.60D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101342 -0.000144550 -0.000463947 2 6 0.000068682 0.000030348 -0.000005348 3 6 0.000547844 0.000161388 0.000627264 4 6 0.000816608 0.000165764 0.000689773 5 6 0.000731149 -0.000053407 0.000378290 6 6 0.000220439 -0.000180990 -0.000243170 7 1 0.000082982 0.000044132 0.000089445 8 1 -0.000044883 -0.000016076 -0.000081962 9 1 -0.000014335 0.000007317 -0.000013038 10 6 0.001123745 0.000249831 0.001730480 11 6 0.001517269 0.000353349 0.001576916 12 1 0.000086119 -0.000009486 0.000047403 13 1 0.000003381 -0.000028197 -0.000049445 14 1 0.000192783 0.000000626 0.000238321 15 16 -0.003170178 0.000459576 -0.002565592 16 8 -0.002024015 0.000212545 -0.001936943 17 8 -0.000247763 -0.001318586 -0.000299896 18 1 0.000104092 0.000039034 0.000077926 19 1 0.000107422 0.000027384 0.000203524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170178 RMS 0.000827474 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 = 0.000000013 at pt 23 Maximum DWI gradient std dev = 0.006099926 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 2.69308 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761886 -1.150791 -0.457565 2 6 0 1.621601 -1.556966 0.136110 3 6 0 0.657796 -0.603483 0.707296 4 6 0 0.977562 0.838518 0.579748 5 6 0 2.224050 1.197982 -0.111738 6 6 0 3.070145 0.265919 -0.593182 7 1 0 -1.159795 -0.430469 1.846771 8 1 0 3.485692 -1.860302 -0.857709 9 1 0 1.378164 -2.614295 0.237260 10 6 0 -0.477213 -1.052076 1.283224 11 6 0 0.154159 1.808562 1.023385 12 1 0 2.432319 2.263859 -0.214090 13 1 0 3.997284 0.532669 -1.096530 14 1 0 0.344603 2.861886 0.866316 15 16 0 -2.023889 -0.150481 -0.663492 16 8 0 -1.540254 1.185729 -0.667445 17 8 0 -3.225055 -0.713349 -0.164814 18 1 0 -0.766386 1.628502 1.561123 19 1 0 -0.733320 -2.100532 1.345795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348213 0.000000 3 C 2.466504 1.471157 0.000000 4 C 2.866563 2.519910 1.482527 0.000000 5 C 2.434255 2.830921 2.523736 1.470068 0.000000 6 C 1.456187 2.439888 2.875157 2.466280 1.347741 7 H 4.605258 3.454203 2.152201 2.789976 4.235329 8 H 1.089687 2.134133 3.467828 3.954824 3.391358 9 H 2.130565 1.089695 2.187059 3.492807 3.920558 10 C 3.678566 2.444546 1.349509 2.487086 3.782262 11 C 4.213220 3.777224 2.484255 1.347513 2.438393 12 H 3.439146 3.921557 3.495645 2.185884 1.090846 13 H 2.183695 3.395563 3.961920 3.467301 2.134670 14 H 4.868007 4.657271 3.483125 2.139339 2.693972 15 S 4.893533 3.988378 3.045604 3.395949 4.490854 16 O 4.900182 4.262090 3.150019 2.831156 3.805121 17 O 6.010035 4.928724 3.981103 4.541438 5.774838 18 H 4.924253 4.228516 2.781919 2.151401 3.453480 19 H 4.046056 2.702674 2.141036 3.485966 4.663757 6 7 8 9 10 6 C 0.000000 7 H 4.932617 0.000000 8 H 2.182537 5.562300 0.000000 9 H 3.442101 3.714950 2.491813 0.000000 10 C 4.223950 1.081618 4.576182 2.641400 0.000000 11 C 3.673691 2.723545 5.300773 4.655947 2.940986 12 H 2.131266 4.940630 4.304944 5.011121 4.658621 13 H 1.088165 6.015489 2.458672 4.306061 5.309969 14 H 4.037048 3.750213 5.927711 5.608254 4.020981 15 S 5.111507 2.669545 5.772061 4.296009 2.644765 16 O 4.701845 3.012993 5.880021 4.876048 3.153242 17 O 6.385296 2.896860 6.843225 4.996488 3.124449 18 H 4.606151 2.115591 6.008550 4.934879 2.710414 19 H 4.881194 1.794984 4.765836 2.439501 1.081094 11 12 13 14 15 11 C 0.000000 12 H 2.632233 0.000000 13 H 4.570728 2.494962 0.000000 14 H 1.081864 2.425587 4.756059 0.000000 15 S 3.380428 5.088102 6.075256 4.126066 0.000000 16 O 2.473432 4.141163 5.592399 2.952052 1.421047 17 O 4.380747 6.393127 7.388020 5.156355 1.417146 18 H 1.081197 3.713055 5.563859 1.799525 3.113680 19 H 4.021515 5.612701 5.939470 5.100726 3.083099 16 17 18 19 16 O 0.000000 17 O 2.587990 0.000000 18 H 2.400299 3.808960 0.000000 19 H 3.937485 3.227222 3.735391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8604829 0.6554730 0.5732744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0206418973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.867955446904E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.08D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113417 -0.000138716 -0.000453512 2 6 0.000061876 0.000035389 0.000006716 3 6 0.000532818 0.000163368 0.000603615 4 6 0.000792367 0.000153450 0.000660699 5 6 0.000717314 -0.000058516 0.000382229 6 6 0.000213223 -0.000177386 -0.000222326 7 1 0.000078355 0.000044669 0.000086404 8 1 -0.000046851 -0.000014840 -0.000080222 9 1 -0.000014468 0.000007936 -0.000010325 10 6 0.001009866 0.000278696 0.001539941 11 6 0.001383077 0.000312672 0.001399885 12 1 0.000085545 -0.000010451 0.000049827 13 1 0.000003963 -0.000027426 -0.000045048 14 1 0.000170134 0.000001779 0.000203319 15 16 -0.002947816 0.000407956 -0.002349787 16 8 -0.001908203 0.000216506 -0.001735413 17 8 -0.000208931 -0.001259660 -0.000293108 18 1 0.000098032 0.000034945 0.000078782 19 1 0.000093116 0.000029630 0.000178324 ------------------------------------------------------------------- Cartesian Forces: Max 0.002947816 RMS 0.000763134 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 = 0.000000020 at pt 70 Maximum DWI gradient std dev = 0.005660344 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 2.96242 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760812 -1.152063 -0.461456 2 6 0 1.622204 -1.556706 0.136136 3 6 0 0.662156 -0.602137 0.712541 4 6 0 0.984199 0.840044 0.585468 5 6 0 2.230296 1.197522 -0.108426 6 6 0 3.072036 0.264410 -0.595067 7 1 0 -1.152649 -0.425201 1.854471 8 1 0 3.481282 -1.862287 -0.866240 9 1 0 1.376691 -2.613664 0.236264 10 6 0 -0.468654 -1.049572 1.296088 11 6 0 0.165941 1.810973 1.035046 12 1 0 2.441134 2.263073 -0.208801 13 1 0 3.998077 0.529814 -1.101189 14 1 0 0.361468 2.864363 0.885541 15 16 0 -2.033081 -0.149069 -0.670922 16 8 0 -1.552520 1.186970 -0.678233 17 8 0 -3.226541 -0.721552 -0.166624 18 1 0 -0.757260 1.631363 1.568198 19 1 0 -0.724749 -2.097687 1.362754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348065 0.000000 3 C 2.466788 1.471441 0.000000 4 C 2.867210 2.520588 1.483154 0.000000 5 C 2.434466 2.831141 2.524247 1.470387 0.000000 6 C 1.456402 2.439904 2.875459 2.466593 1.347607 7 H 4.605108 3.454388 2.151471 2.788787 4.234443 8 H 1.089654 2.134082 3.468141 3.955436 3.391413 9 H 2.130465 1.089707 2.187154 3.493436 3.920789 10 C 3.678167 2.444251 1.348872 2.487250 3.782383 11 C 4.213366 3.777566 2.484620 1.346985 2.438322 12 H 3.439357 3.921777 3.496150 2.185986 1.090837 13 H 2.183756 3.395483 3.962234 3.467638 2.134587 14 H 4.868565 4.657995 3.483814 2.139090 2.694225 15 S 4.902171 3.999237 3.063257 3.414797 4.506228 16 O 4.911507 4.274322 3.168588 2.855214 3.825505 17 O 6.010046 4.929450 3.988628 4.553521 5.784747 18 H 4.923797 4.228054 2.781261 2.150494 3.453227 19 H 4.046119 2.702859 2.140784 3.486394 4.664233 6 7 8 9 10 6 C 0.000000 7 H 4.931913 0.000000 8 H 2.182627 5.562446 0.000000 9 H 3.442182 3.715579 2.491864 0.000000 10 C 4.223683 1.081426 4.575824 2.641005 0.000000 11 C 3.673488 2.722243 5.300869 4.656327 2.941695 12 H 2.131171 4.939553 4.304965 5.011355 4.658881 13 H 1.088187 6.014812 2.458541 4.306030 5.309716 14 H 4.037218 3.748680 5.928170 5.609012 4.022007 15 S 5.122395 2.688683 5.777670 4.303924 2.669731 16 O 4.716413 3.028792 5.888334 4.884813 3.174087 17 O 6.389660 2.910957 6.840002 4.993210 3.138958 18 H 4.605625 2.113703 6.008104 4.934374 2.710120 19 H 4.881408 1.795020 4.765976 2.439521 1.081006 11 12 13 14 15 11 C 0.000000 12 H 2.632120 0.000000 13 H 4.570573 2.494917 0.000000 14 H 1.081764 2.425726 4.756274 0.000000 15 S 3.404083 5.103977 6.084478 4.151772 0.000000 16 O 2.505557 4.162648 5.605343 2.987036 1.419856 17 O 4.400752 6.405646 7.391510 5.180698 1.416474 18 H 1.081115 3.713019 5.563476 1.799406 3.132301 19 H 4.022231 5.613273 5.939685 5.101915 3.105589 16 17 18 19 16 O 0.000000 17 O 2.589699 0.000000 18 H 2.424123 3.826638 0.000000 19 H 3.954719 3.239090 3.734847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8483819 0.6519483 0.5713659 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6354343550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.904390815583E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121005 -0.000132181 -0.000435134 2 6 0.000054187 0.000039089 0.000014475 3 6 0.000511105 0.000162840 0.000572707 4 6 0.000761598 0.000142504 0.000626727 5 6 0.000697328 -0.000062516 0.000378641 6 6 0.000205339 -0.000172255 -0.000200058 7 1 0.000073388 0.000044054 0.000082439 8 1 -0.000047763 -0.000013443 -0.000076913 9 1 -0.000014553 0.000008385 -0.000008228 10 6 0.000904095 0.000293880 0.001364757 11 6 0.001263817 0.000282380 0.001241592 12 1 0.000083988 -0.000011385 0.000050770 13 1 0.000004497 -0.000026527 -0.000040583 14 1 0.000151116 0.000003167 0.000173410 15 16 -0.002725984 0.000355069 -0.002143832 16 8 -0.001801278 0.000217495 -0.001549538 17 8 -0.000172315 -0.001193167 -0.000283930 18 1 0.000092233 0.000032096 0.000077523 19 1 0.000080207 0.000030516 0.000155175 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725984 RMS 0.000701879 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005383562 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 3.23176 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759608 -1.153369 -0.465498 2 6 0 1.622759 -1.556394 0.136232 3 6 0 0.666700 -0.600660 0.717930 4 6 0 0.991144 0.841575 0.591354 5 6 0 2.236857 1.197005 -0.104862 6 6 0 3.074040 0.262793 -0.596915 7 1 0 -1.145276 -0.419732 1.862420 8 1 0 3.476512 -1.864367 -0.875143 9 1 0 1.375077 -2.612950 0.235375 10 6 0 -0.460327 -1.046744 1.308509 11 6 0 0.177672 1.813389 1.046330 12 1 0 2.450515 2.262192 -0.203005 13 1 0 3.999007 0.526798 -1.105769 14 1 0 0.377853 2.866738 0.903507 15 16 0 -2.042315 -0.147727 -0.678309 16 8 0 -1.565140 1.188353 -0.688725 17 8 0 -3.227922 -0.730012 -0.168514 18 1 0 -0.747713 1.634341 1.575736 19 1 0 -0.716701 -2.094469 1.378827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347937 0.000000 3 C 2.467033 1.471682 0.000000 4 C 2.867787 2.521176 1.483687 0.000000 5 C 2.434663 2.831333 2.524674 1.470662 0.000000 6 C 1.456589 2.439910 2.875700 2.466866 1.347495 7 H 4.604948 3.454525 2.150779 2.787615 4.233540 8 H 1.089624 2.134041 3.468412 3.955982 3.391472 9 H 2.130382 1.089718 2.187229 3.493976 3.920993 10 C 3.677832 2.444017 1.348319 2.487333 3.782437 11 C 4.213510 3.777829 2.484880 1.346537 2.438322 12 H 3.439549 3.921971 3.496575 2.186074 1.090827 13 H 2.183808 3.395410 3.962487 3.467932 2.134517 14 H 4.869106 4.658605 3.484353 2.138890 2.694571 15 S 4.910710 4.010061 3.081135 3.434041 4.521997 16 O 4.923102 4.286828 3.187531 2.879834 3.846577 17 O 6.009820 4.929998 3.996323 4.565939 5.794933 18 H 4.923339 4.227540 2.780580 2.149677 3.453018 19 H 4.046223 2.703079 2.140572 3.486718 4.664615 6 7 8 9 10 6 C 0.000000 7 H 4.931206 0.000000 8 H 2.182706 5.562567 0.000000 9 H 3.442249 3.716136 2.491918 0.000000 10 C 4.223420 1.081257 4.575538 2.640705 0.000000 11 C 3.673357 2.720850 5.300972 4.656598 2.942132 12 H 2.131090 4.938462 4.304989 5.011562 4.659048 13 H 1.088207 6.014126 2.458426 4.306006 5.309466 14 H 4.037477 3.747041 5.928629 5.609620 4.022675 15 S 5.133443 2.708131 5.782997 4.311695 2.694136 16 O 4.731499 3.044760 5.896789 4.893745 3.194561 17 O 6.394052 2.925471 6.836338 4.989607 3.153015 18 H 4.605144 2.111743 6.007649 4.933790 2.709653 19 H 4.881593 1.795072 4.766168 2.439639 1.080925 11 12 13 14 15 11 C 0.000000 12 H 2.632124 0.000000 13 H 4.570497 2.494875 0.000000 14 H 1.081672 2.426061 4.756602 0.000000 15 S 3.427638 5.120463 6.093872 4.176883 0.000000 16 O 2.537417 4.185038 5.618836 3.021159 1.418772 17 O 4.420725 6.418654 7.395033 5.204561 1.415842 18 H 1.081049 3.713055 5.563135 1.799331 3.151584 19 H 4.022662 5.613727 5.939878 5.102700 3.127118 16 17 18 19 16 O 0.000000 17 O 2.591445 0.000000 18 H 2.448444 3.844998 0.000000 19 H 3.971340 3.249960 3.734134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8365665 0.6484200 0.5694262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2532751217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000473 0.000108 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.937823451960E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124313 -0.000125246 -0.000410607 2 6 0.000045675 0.000041785 0.000018192 3 6 0.000484540 0.000160499 0.000536590 4 6 0.000726388 0.000132889 0.000589460 5 6 0.000672590 -0.000065518 0.000368606 6 6 0.000197561 -0.000166210 -0.000177051 7 1 0.000068399 0.000042666 0.000077978 8 1 -0.000047696 -0.000012014 -0.000072406 9 1 -0.000014659 0.000008717 -0.000006770 10 6 0.000807975 0.000299158 0.001207072 11 6 0.001159065 0.000259473 0.001102965 12 1 0.000081611 -0.000012246 0.000050405 13 1 0.000005033 -0.000025558 -0.000036149 14 1 0.000135315 0.000004442 0.000148393 15 16 -0.002511870 0.000303756 -0.001951846 16 8 -0.001702802 0.000216191 -0.001381416 17 8 -0.000138511 -0.001123378 -0.000272929 18 1 0.000086835 0.000030113 0.000074996 19 1 0.000068865 0.000030481 0.000134518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511870 RMS 0.000644737 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005250932 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 3.50110 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758297 -1.154707 -0.469632 2 6 0 1.623249 -1.556032 0.136371 3 6 0 0.671379 -0.599061 0.723402 4 6 0 0.998355 0.843118 0.597361 5 6 0 2.243702 1.196429 -0.101094 6 6 0 3.076160 0.261072 -0.598699 7 1 0 -1.137719 -0.414107 1.870574 8 1 0 3.471449 -1.866534 -0.884280 9 1 0 1.373302 -2.612156 0.234542 10 6 0 -0.452231 -1.043641 1.320489 11 6 0 0.189404 1.815849 1.057277 12 1 0 2.460401 2.261212 -0.196801 13 1 0 4.000091 0.523624 -1.110221 14 1 0 0.393902 2.869066 0.920367 15 16 0 -2.051564 -0.146468 -0.685645 16 8 0 -1.578142 1.189873 -0.698920 17 8 0 -3.229188 -0.738697 -0.170475 18 1 0 -0.737771 1.637485 1.583669 19 1 0 -0.709158 -2.090934 1.394017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347826 0.000000 3 C 2.467245 1.471888 0.000000 4 C 2.868305 2.521691 1.484143 0.000000 5 C 2.434845 2.831501 2.525031 1.470904 0.000000 6 C 1.456752 2.439907 2.875892 2.467106 1.347401 7 H 4.604779 3.454620 2.150127 2.786485 4.232648 8 H 1.089594 2.134006 3.468648 3.956472 3.391532 9 H 2.130312 1.089729 2.187289 3.494444 3.921170 10 C 3.677547 2.443828 1.347836 2.487362 3.782442 11 C 4.213652 3.778036 2.485068 1.346154 2.438369 12 H 3.439722 3.922140 3.496933 2.186153 1.090817 13 H 2.183851 3.395341 3.962691 3.468189 2.134457 14 H 4.869621 4.659124 3.484780 2.138729 2.694969 15 S 4.919144 4.020800 3.099141 3.453606 4.538104 16 O 4.935011 4.299605 3.206810 2.904982 3.868324 17 O 6.009371 4.930348 4.004115 4.578627 5.805347 18 H 4.922893 4.227013 2.779910 2.148943 3.452845 19 H 4.046350 2.703315 2.140395 3.486964 4.664922 6 7 8 9 10 6 C 0.000000 7 H 4.930513 0.000000 8 H 2.182778 5.562661 0.000000 9 H 3.442304 3.716618 2.491974 0.000000 10 C 4.223162 1.081111 4.575305 2.640471 0.000000 11 C 3.673275 2.719450 5.301076 4.656794 2.942389 12 H 2.131019 4.937392 4.305013 5.011742 4.659147 13 H 1.088226 6.013449 2.458327 4.305987 5.309222 14 H 4.037784 3.745394 5.929077 5.610113 4.023097 15 S 5.144629 2.727820 5.788070 4.319267 2.717970 16 O 4.747130 3.060886 5.905451 4.902835 3.214696 17 O 6.398463 2.940321 6.832281 4.985660 3.166616 18 H 4.604705 2.109811 6.007200 4.933175 2.709102 19 H 4.881750 1.795139 4.766388 2.439814 1.080852 11 12 13 14 15 11 C 0.000000 12 H 2.632202 0.000000 13 H 4.570474 2.494834 0.000000 14 H 1.081587 2.426514 4.756993 0.000000 15 S 3.451145 5.137482 6.103427 4.201551 0.000000 16 O 2.569104 4.208292 5.632916 3.054626 1.417784 17 O 4.440704 6.432074 7.398585 5.228066 1.415250 18 H 1.080997 3.713140 5.562829 1.799290 3.171487 19 H 4.022904 5.614088 5.940046 5.103203 3.147697 16 17 18 19 16 O 0.000000 17 O 2.593181 0.000000 18 H 2.473216 3.863991 0.000000 19 H 3.987382 3.259867 3.733349 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8250322 0.6448953 0.5674562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8742035149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000473 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.968502966737E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123846 -0.000118167 -0.000381825 2 6 0.000036560 0.000043676 0.000018530 3 6 0.000454904 0.000156883 0.000497359 4 6 0.000688539 0.000124445 0.000550378 5 6 0.000644323 -0.000067572 0.000353365 6 6 0.000190337 -0.000159728 -0.000153965 7 1 0.000063590 0.000040828 0.000073365 8 1 -0.000046787 -0.000010646 -0.000067101 9 1 -0.000014822 0.000008970 -0.000005905 10 6 0.000721960 0.000297705 0.001067208 11 6 0.001067437 0.000241385 0.000983330 12 1 0.000078577 -0.000012983 0.000048952 13 1 0.000005599 -0.000024564 -0.000031828 14 1 0.000122204 0.000005433 0.000127764 15 16 -0.002310081 0.000256158 -0.001775765 16 8 -0.001611849 0.000213017 -0.001231489 17 8 -0.000107608 -0.001053378 -0.000260683 18 1 0.000081900 0.000028656 0.000071848 19 1 0.000059064 0.000029883 0.000116461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002310081 RMS 0.000592181 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005239181 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 3.77045 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.756906 -1.156075 -0.473796 2 6 0 1.623658 -1.555621 0.136521 3 6 0 0.676148 -0.597349 0.728903 4 6 0 1.005793 0.844677 0.603446 5 6 0 2.250797 1.195796 -0.097172 6 6 0 3.078405 0.259254 -0.600390 7 1 0 -1.130010 -0.408357 1.878899 8 1 0 3.466160 -1.868779 -0.893519 9 1 0 1.371345 -2.611283 0.233713 10 6 0 -0.444363 -1.040302 1.332035 11 6 0 0.201176 1.818373 1.067935 12 1 0 2.470723 2.260135 -0.190300 13 1 0 4.001347 0.520298 -1.114500 14 1 0 0.409739 2.871383 0.936283 15 16 0 -2.060807 -0.145299 -0.692923 16 8 0 -1.591541 1.191523 -0.708825 17 8 0 -3.230329 -0.747576 -0.172494 18 1 0 -0.727448 1.640824 1.591956 19 1 0 -0.702097 -2.087129 1.408352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347729 0.000000 3 C 2.467431 1.472066 0.000000 4 C 2.868772 2.522143 1.484534 0.000000 5 C 2.435014 2.831645 2.525330 1.471117 0.000000 6 C 1.456895 2.439896 2.876043 2.467318 1.347321 7 H 4.604603 3.454676 2.149515 2.785413 4.231787 8 H 1.089566 2.133978 3.468855 3.956912 3.391592 9 H 2.130253 1.089739 2.187337 3.494851 3.921323 10 C 3.677302 2.443669 1.347412 2.487356 3.782414 11 C 4.213790 3.778204 2.485207 1.345824 2.438446 12 H 3.439878 3.922285 3.497234 2.186224 1.090805 13 H 2.183887 3.395275 3.962855 3.468415 2.134404 14 H 4.870106 4.659569 3.485123 2.138598 2.695387 15 S 4.927478 4.031410 3.117187 3.473421 4.554490 16 O 4.947267 4.312646 3.226381 2.930614 3.890719 17 O 6.008713 4.930479 4.011938 4.591523 5.815936 18 H 4.922469 4.226495 2.779273 2.148285 3.452701 19 H 4.046485 2.703552 2.140247 3.487155 4.665167 6 7 8 9 10 6 C 0.000000 7 H 4.929841 0.000000 8 H 2.182843 5.562725 0.000000 9 H 3.442348 3.717027 2.492030 0.000000 10 C 4.222914 1.080984 4.575112 2.640281 0.000000 11 C 3.673228 2.718096 5.301180 4.656938 2.942532 12 H 2.130956 4.936366 4.305036 5.011898 4.659196 13 H 1.088245 6.012792 2.458241 4.305971 5.308987 14 H 4.038113 3.743801 5.929504 5.610518 4.023356 15 S 5.155940 2.747699 5.792925 4.326592 2.741236 16 O 4.763326 3.077165 5.914381 4.912067 3.234528 17 O 6.402884 2.955439 6.827879 4.981346 3.179765 18 H 4.604306 2.107970 6.006767 4.932562 2.708530 19 H 4.881880 1.795216 4.766618 2.440015 1.080786 11 12 13 14 15 11 C 0.000000 12 H 2.632328 0.000000 13 H 4.570483 2.494792 0.000000 14 H 1.081509 2.427028 4.757411 0.000000 15 S 3.474650 5.154949 6.113138 4.225905 0.000000 16 O 2.600702 4.232350 5.647611 3.087626 1.416882 17 O 4.460716 6.445823 7.402163 5.251319 1.414697 18 H 1.080956 3.713257 5.562552 1.799271 3.191983 19 H 4.023026 5.614372 5.940189 5.103516 3.167358 16 17 18 19 16 O 0.000000 17 O 2.594876 0.000000 18 H 2.498424 3.883575 0.000000 19 H 4.002888 3.268859 3.732558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8137751 0.6413800 0.5654576 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4982762933 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.996680659222E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120310 -0.000111131 -0.000350619 2 6 0.000027146 0.000044903 0.000016379 3 6 0.000423800 0.000152360 0.000456944 4 6 0.000649523 0.000116976 0.000510855 5 6 0.000613593 -0.000068726 0.000334251 6 6 0.000183802 -0.000153168 -0.000131467 7 1 0.000059092 0.000038765 0.000068783 8 1 -0.000045197 -0.000009400 -0.000061371 9 1 -0.000015030 0.000009172 -0.000005517 10 6 0.000645772 0.000291925 0.000944433 11 6 0.000987188 0.000226193 0.000881034 12 1 0.000075051 -0.000013550 0.000046658 13 1 0.000006192 -0.000023574 -0.000027703 14 1 0.000111252 0.000006085 0.000110877 15 16 -0.002123136 0.000213627 -0.001616107 16 8 -0.001527389 0.000208332 -0.001099120 17 8 -0.000079474 -0.000985227 -0.000247712 18 1 0.000077434 0.000027463 0.000068505 19 1 0.000050690 0.000028975 0.000100897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002123136 RMS 0.000544308 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005318905 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 4.03980 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755460 -1.157471 -0.477936 2 6 0 1.623974 -1.555162 0.136655 3 6 0 0.680967 -0.595531 0.734381 4 6 0 1.013420 0.846253 0.609568 5 6 0 2.258103 1.195107 -0.093147 6 6 0 3.080777 0.257342 -0.601965 7 1 0 -1.122174 -0.402505 1.887369 8 1 0 3.460713 -1.871095 -0.902738 9 1 0 1.369185 -2.610331 0.232838 10 6 0 -0.436715 -1.036760 1.343165 11 6 0 0.213022 1.820973 1.078353 12 1 0 2.481407 2.258960 -0.183612 13 1 0 4.002791 0.516823 -1.118564 14 1 0 0.425462 2.873712 0.951406 15 16 0 -2.070027 -0.144219 -0.700139 16 8 0 -1.605342 1.193299 -0.718450 17 8 0 -3.231334 -0.756625 -0.174558 18 1 0 -0.716754 1.644368 1.600582 19 1 0 -0.695490 -2.083091 1.421881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347643 0.000000 3 C 2.467593 1.472220 0.000000 4 C 2.869195 2.522542 1.484873 0.000000 5 C 2.435170 2.831768 2.525579 1.471307 0.000000 6 C 1.457021 2.439878 2.876161 2.467508 1.347253 7 H 4.604421 3.454700 2.148943 2.784409 4.230968 8 H 1.089539 2.133954 3.469036 3.957309 3.391652 9 H 2.130203 1.089748 2.187375 3.495207 3.921455 10 C 3.677087 2.443532 1.347039 2.487327 3.782363 11 C 4.213924 3.778342 2.485313 1.345539 2.438540 12 H 3.440019 3.922408 3.497487 2.186289 1.090793 13 H 2.183918 3.395212 3.962985 3.468617 2.134358 14 H 4.870559 4.659955 3.485403 2.138489 2.695808 15 S 4.935725 4.041860 3.135203 3.493424 4.571099 16 O 4.959895 4.325936 3.246204 2.956685 3.913721 17 O 6.007863 4.930369 4.019729 4.604564 5.826646 18 H 4.922074 4.226001 2.778682 2.147696 3.452583 19 H 4.046620 2.703781 2.140122 3.487303 4.665363 6 7 8 9 10 6 C 0.000000 7 H 4.929197 0.000000 8 H 2.182902 5.562760 0.000000 9 H 3.442383 3.717370 2.492086 0.000000 10 C 4.222675 1.080875 4.574947 2.640119 0.000000 11 C 3.673204 2.716820 5.301281 4.657045 2.942605 12 H 2.130900 4.935398 4.305059 5.012032 4.659212 13 H 1.088262 6.012160 2.458166 4.305957 5.308761 14 H 4.038447 3.742299 5.929906 5.610854 4.023508 15 S 5.167366 2.767730 5.797605 4.333628 2.763951 16 O 4.780094 3.093595 5.923629 4.921418 3.254091 17 O 6.407305 2.970774 6.823179 4.976643 3.192468 18 H 4.603944 2.106253 6.006356 4.931971 2.707976 19 H 4.881985 1.795301 4.766845 2.440223 1.080727 11 12 13 14 15 11 C 0.000000 12 H 2.632481 0.000000 13 H 4.570514 2.494751 0.000000 14 H 1.081437 2.427570 4.757834 0.000000 15 S 3.498189 5.172777 6.123004 4.250056 0.000000 16 O 2.632285 4.257136 5.662938 3.120316 1.416058 17 O 4.480780 6.459818 7.405767 5.274401 1.414182 18 H 1.080924 3.713396 5.562303 1.799270 3.213052 19 H 4.023074 5.614596 5.940308 5.103702 3.186149 16 17 18 19 16 O 0.000000 17 O 2.596511 0.000000 18 H 2.524076 3.903717 0.000000 19 H 4.017907 3.276985 3.731801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8027904 0.6378790 0.5634326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1255745245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.102259753762E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114524 -0.000104301 -0.000318601 2 6 0.000017867 0.000045549 0.000012723 3 6 0.000392501 0.000147207 0.000416989 4 6 0.000610466 0.000110285 0.000472032 5 6 0.000581350 -0.000069056 0.000312623 6 6 0.000177846 -0.000146721 -0.000110242 7 1 0.000054965 0.000036612 0.000064338 8 1 -0.000043104 -0.000008307 -0.000055529 9 1 -0.000015250 0.000009338 -0.000005464 10 6 0.000578746 0.000283473 0.000837397 11 6 0.000916520 0.000212608 0.000793922 12 1 0.000071194 -0.000013920 0.000043782 13 1 0.000006790 -0.000022607 -0.000023843 14 1 0.000102004 0.000006417 0.000097077 15 16 -0.001952058 0.000176816 -0.001472540 16 8 -0.001448455 0.000202438 -0.000983003 17 8 -0.000053833 -0.000920117 -0.000234457 18 1 0.000073398 0.000026362 0.000065196 19 1 0.000043578 0.000027923 0.000087601 ------------------------------------------------------------------- Cartesian Forces: Max 0.001952058 RMS 0.000500978 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005460664 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 4.30915 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.753986 -1.158892 -0.482006 2 6 0 1.624187 -1.554657 0.136752 3 6 0 0.685803 -0.593617 0.739797 4 6 0 1.021202 0.847848 0.615692 5 6 0 2.265584 1.194364 -0.089069 6 6 0 3.083281 0.255344 -0.603406 7 1 0 -1.114229 -0.396567 1.895964 8 1 0 3.455169 -1.873475 -0.911834 9 1 0 1.366809 -2.609304 0.231874 10 6 0 -0.429279 -1.033039 1.353900 11 6 0 0.224963 1.823650 1.088580 12 1 0 2.492380 2.257691 -0.176841 13 1 0 4.004433 0.513206 -1.122381 14 1 0 0.441144 2.876062 0.965878 15 16 0 -2.079215 -0.143226 -0.707293 16 8 0 -1.619539 1.195192 -0.727809 17 8 0 -3.232191 -0.765823 -0.176657 18 1 0 -0.705696 1.648110 1.609542 19 1 0 -0.689309 -2.078849 1.434658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347567 0.000000 3 C 2.467735 1.472354 0.000000 4 C 2.869579 2.522896 1.485166 0.000000 5 C 2.435313 2.831873 2.525787 1.471477 0.000000 6 C 1.457133 2.439854 2.876252 2.467677 1.347194 7 H 4.604233 3.454696 2.148410 2.783475 4.230195 8 H 1.089513 2.133934 3.469194 3.957667 3.391709 9 H 2.130160 1.089758 2.187406 3.495520 3.921568 10 C 3.676896 2.443411 1.346708 2.487284 3.782297 11 C 4.214054 3.778460 2.485398 1.345291 2.438645 12 H 3.440145 3.922511 3.497699 2.186350 1.090781 13 H 2.183944 3.395150 3.963088 3.468797 2.134317 14 H 4.870981 4.660291 3.485634 2.138399 2.696219 15 S 4.943901 4.052127 3.153132 3.513560 4.587878 16 O 4.972912 4.339458 3.266238 2.983146 3.937279 17 O 6.006833 4.929999 4.027433 4.617695 5.837425 18 H 4.921710 4.225540 2.778141 2.147169 3.452487 19 H 4.046751 2.703997 2.140018 3.487422 4.665518 6 7 8 9 10 6 C 0.000000 7 H 4.928582 0.000000 8 H 2.182956 5.562768 0.000000 9 H 3.442408 3.717653 2.492141 0.000000 10 C 4.222446 1.080781 4.574803 2.639977 0.000000 11 C 3.673198 2.715634 5.301379 4.657127 2.942635 12 H 2.130849 4.934494 4.305079 5.012145 4.659201 13 H 1.088278 6.011555 2.458102 4.305942 5.308544 14 H 4.038775 3.740902 5.930283 5.611137 4.023589 15 S 5.178901 2.787889 5.802155 4.340352 2.786139 16 O 4.797427 3.110180 5.933233 4.930868 3.273415 17 O 6.411714 2.986280 6.818222 4.971530 3.204734 18 H 4.603616 2.104671 6.005972 4.931411 2.707457 19 H 4.882068 1.795392 4.767064 2.440428 1.080674 11 12 13 14 15 11 C 0.000000 12 H 2.632652 0.000000 13 H 4.570559 2.494711 0.000000 14 H 1.081371 2.428118 4.758250 0.000000 15 S 3.521788 5.190882 6.133023 4.274086 0.000000 16 O 2.663910 4.282563 5.678896 3.152826 1.415304 17 O 4.500901 6.473974 7.409388 5.297368 1.413703 18 H 1.080899 3.713548 5.562080 1.799281 3.234681 19 H 4.023078 5.614770 5.940405 5.103805 3.204126 16 17 18 19 16 O 0.000000 17 O 2.598075 0.000000 18 H 2.550187 3.924380 0.000000 19 H 4.032485 3.284299 3.731096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7920720 0.6343964 0.5613836 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7562023128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.104647757969E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.49D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107263 -0.000097763 -0.000287080 2 6 0.000009107 0.000045701 0.000008456 3 6 0.000362038 0.000141594 0.000378800 4 6 0.000572207 0.000104188 0.000434858 5 6 0.000548403 -0.000068674 0.000289698 6 6 0.000172202 -0.000140499 -0.000090843 7 1 0.000051216 0.000034452 0.000060095 8 1 -0.000040684 -0.000007366 -0.000049828 9 1 -0.000015430 0.000009475 -0.000005596 10 6 0.000519997 0.000273397 0.000744471 11 6 0.000853769 0.000199850 0.000719670 12 1 0.000067146 -0.000014089 0.000040552 13 1 0.000007336 -0.000021666 -0.000020333 14 1 0.000094070 0.000006474 0.000085751 15 16 -0.001796744 0.000145840 -0.001344230 16 8 -0.001374267 0.000195604 -0.000881471 17 8 -0.000030407 -0.000858598 -0.000221292 18 1 0.000069740 0.000025264 0.000062019 19 1 0.000037564 0.000026816 0.000076304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001796744 RMS 0.000461903 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005646353 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 4.57850 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752503 -1.160337 -0.485967 2 6 0 1.624293 -1.554108 0.136799 3 6 0 0.690632 -0.591616 0.745121 4 6 0 1.029109 0.849459 0.621790 5 6 0 2.273200 1.193570 -0.084980 6 6 0 3.085913 0.253262 -0.604704 7 1 0 -1.106188 -0.390555 1.904668 8 1 0 3.449581 -1.875913 -0.920729 9 1 0 1.364210 -2.608202 0.230798 10 6 0 -0.422042 -1.029163 1.364264 11 6 0 0.237012 1.826397 1.098658 12 1 0 2.503569 2.256333 -0.170077 13 1 0 4.006277 0.509453 -1.125935 14 1 0 0.456835 2.878435 0.979815 15 16 0 -2.088363 -0.142313 -0.714387 16 8 0 -1.634120 1.197197 -0.736917 17 8 0 -3.232887 -0.775152 -0.178779 18 1 0 -0.694282 1.652035 1.618839 19 1 0 -0.683521 -2.074428 1.446744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347498 0.000000 3 C 2.467860 1.472470 0.000000 4 C 2.869929 2.523212 1.485421 0.000000 5 C 2.435446 2.831961 2.525961 1.471631 0.000000 6 C 1.457232 2.439826 2.876320 2.467829 1.347142 7 H 4.604041 3.454670 2.147915 2.782608 4.229470 8 H 1.089488 2.133917 3.469333 3.957992 3.391765 9 H 2.130123 1.089767 2.187431 3.495796 3.921664 10 C 3.676724 2.443302 1.346414 2.487233 3.782219 11 C 4.214179 3.778562 2.485467 1.345075 2.438756 12 H 3.440260 3.922596 3.497876 2.186407 1.090769 13 H 2.183966 3.395089 3.963168 3.468958 2.134281 14 H 4.871374 4.660587 3.485828 2.138322 2.696616 15 S 4.952023 4.062204 3.170939 3.533782 4.604777 16 O 4.986322 4.353196 3.286451 3.009950 3.961337 17 O 6.005632 4.929357 4.035007 4.630862 5.848219 18 H 4.921379 4.225113 2.777650 2.146698 3.452411 19 H 4.046875 2.704199 2.139931 3.487516 4.665639 6 7 8 9 10 6 C 0.000000 7 H 4.927998 0.000000 8 H 2.183006 5.562750 0.000000 9 H 3.442427 3.717885 2.492195 0.000000 10 C 4.222227 1.080700 4.574674 2.639850 0.000000 11 C 3.673204 2.714538 5.301473 4.657191 2.942638 12 H 2.130802 4.933653 4.305099 5.012239 4.659172 13 H 1.088294 6.010979 2.458046 4.305928 5.308336 14 H 4.039094 3.739611 5.930634 5.611376 4.023624 15 S 5.190534 2.808156 5.806615 4.346752 2.807832 16 O 4.815310 3.126921 5.943216 4.940397 3.292533 17 O 6.416096 3.001918 6.813042 4.965997 3.216575 18 H 4.603323 2.103221 6.005616 4.930889 2.706980 19 H 4.882132 1.795486 4.767271 2.440623 1.080627 11 12 13 14 15 11 C 0.000000 12 H 2.632833 0.000000 13 H 4.570614 2.494671 0.000000 14 H 1.081310 2.428658 4.758654 0.000000 15 S 3.545465 5.209185 6.143192 4.298055 0.000000 16 O 2.695619 4.308543 5.695472 3.185251 1.414613 17 O 4.521073 6.488212 7.413016 5.320253 1.413258 18 H 1.080879 3.713711 5.561882 1.799300 3.256853 19 H 4.023056 5.614904 5.940482 5.103851 3.221357 16 17 18 19 16 O 0.000000 17 O 2.599564 0.000000 18 H 2.576773 3.945527 0.000000 19 H 4.046671 3.290853 3.730450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7816114 0.6309355 0.5593140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3902762081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.106852428269E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099263 -0.000091566 -0.000257044 2 6 0.000001246 0.000045424 0.000004346 3 6 0.000333110 0.000135638 0.000343273 4 6 0.000535313 0.000098517 0.000399991 5 6 0.000515427 -0.000067713 0.000266485 6 6 0.000166555 -0.000134517 -0.000073700 7 1 0.000047829 0.000032323 0.000056083 8 1 -0.000038094 -0.000006567 -0.000044438 9 1 -0.000015518 0.000009586 -0.000005781 10 6 0.000468615 0.000262327 0.000664015 11 6 0.000797458 0.000187505 0.000656018 12 1 0.000063032 -0.000014072 0.000037179 13 1 0.000007781 -0.000020750 -0.000017222 14 1 0.000087149 0.000006314 0.000076381 15 16 -0.001656436 0.000120426 -0.001230091 16 8 -0.001304160 0.000188090 -0.000792697 17 8 -0.000008925 -0.000800785 -0.000208508 18 1 0.000066389 0.000024121 0.000058980 19 1 0.000032490 0.000025697 0.000066731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001656436 RMS 0.000426712 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005864100 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 4.84785 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751027 -1.161804 -0.489795 2 6 0 1.624291 -1.553519 0.136792 3 6 0 0.695436 -0.589537 0.750337 4 6 0 1.037115 0.851083 0.627844 5 6 0 2.280918 1.192727 -0.080917 6 6 0 3.088666 0.251105 -0.605858 7 1 0 -1.098065 -0.384482 1.913468 8 1 0 3.443989 -1.878403 -0.929364 9 1 0 1.361394 -2.607030 0.229599 10 6 0 -0.414992 -1.025152 1.374287 11 6 0 0.249174 1.829203 1.108623 12 1 0 2.514909 2.254892 -0.163395 13 1 0 4.008313 0.505574 -1.129224 14 1 0 0.472566 2.880825 0.993314 15 16 0 -2.097469 -0.141468 -0.721430 16 8 0 -1.649066 1.199307 -0.745788 17 8 0 -3.233411 -0.784593 -0.180915 18 1 0 -0.682526 1.656118 1.628472 19 1 0 -0.678095 -2.069852 1.458204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347437 0.000000 3 C 2.467969 1.472572 0.000000 4 C 2.870248 2.523493 1.485643 0.000000 5 C 2.435569 2.832035 2.526104 1.471771 0.000000 6 C 1.457320 2.439793 2.876368 2.467966 1.347098 7 H 4.603847 3.454626 2.147455 2.781805 4.228792 8 H 1.089464 2.133903 3.469455 3.958287 3.391819 9 H 2.130091 1.089776 2.187452 3.496040 3.921747 10 C 3.676568 2.443202 1.346151 2.487176 3.782133 11 C 4.214301 3.778652 2.485523 1.344887 2.438871 12 H 3.440363 3.922666 3.498023 2.186462 1.090756 13 H 2.183985 3.395030 3.963228 3.469104 2.134249 14 H 4.871740 4.660849 3.485990 2.138256 2.696996 15 S 4.960106 4.072091 3.188601 3.554056 4.621754 16 O 5.000119 4.367134 3.306817 3.037053 3.985834 17 O 6.004264 4.928433 4.042414 4.644020 5.858978 18 H 4.921080 4.224723 2.777205 2.146277 3.452353 19 H 4.046990 2.704387 2.139858 3.487593 4.665734 6 7 8 9 10 6 C 0.000000 7 H 4.927442 0.000000 8 H 2.183052 5.562711 0.000000 9 H 3.442440 3.718073 2.492247 0.000000 10 C 4.222016 1.080631 4.574558 2.639734 0.000000 11 C 3.673222 2.713527 5.301565 4.657240 2.942624 12 H 2.130759 4.932872 4.305117 5.012317 4.659128 13 H 1.088310 6.010430 2.457998 4.305913 5.308137 14 H 4.039401 3.738421 5.930962 5.611580 4.023625 15 S 5.202256 2.828524 5.811019 4.352836 2.829073 16 O 4.833712 3.143824 5.953588 4.949995 3.311476 17 O 6.420428 3.017654 6.807663 4.960043 3.228004 18 H 4.603062 2.101890 6.005289 4.930404 2.706546 19 H 4.882180 1.795582 4.767464 2.440808 1.080585 11 12 13 14 15 11 C 0.000000 12 H 2.633020 0.000000 13 H 4.570676 2.494633 0.000000 14 H 1.081253 2.429184 4.759044 0.000000 15 S 3.569226 5.227616 6.153498 4.321999 0.000000 16 O 2.727439 4.334988 5.712637 3.217654 1.413979 17 O 4.541281 6.502458 7.416629 5.343067 1.412844 18 H 1.080864 3.713880 5.561709 1.799325 3.279545 19 H 4.023017 5.615004 5.940541 5.103856 3.237914 16 17 18 19 16 O 0.000000 17 O 2.600979 0.000000 18 H 2.603840 3.967110 0.000000 19 H 4.060513 3.296702 3.729861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7713975 0.6274993 0.5572270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0279168113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000067 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) = -0.108891929667E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.79D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091112 -0.000085745 -0.000229138 2 6 -0.000005427 0.000044769 0.000000934 3 6 0.000306186 0.000129416 0.000310992 4 6 0.000500132 0.000093137 0.000367799 5 6 0.000482977 -0.000066323 0.000243773 6 6 0.000160599 -0.000128712 -0.000059069 7 1 0.000044768 0.000030242 0.000052312 8 1 -0.000035470 -0.000005884 -0.000039471 9 1 -0.000015479 0.000009662 -0.000005918 10 6 0.000423706 0.000250630 0.000594473 11 6 0.000746318 0.000175382 0.000600925 12 1 0.000058946 -0.000013897 0.000033813 13 1 0.000008080 -0.000019852 -0.000014541 14 1 0.000081005 0.000005994 0.000068526 15 16 -0.001529970 0.000100084 -0.001128918 16 8 -0.001237591 0.000180129 -0.000714843 17 8 0.000010833 -0.000746534 -0.000196327 18 1 0.000063278 0.000022919 0.000056045 19 1 0.000028219 0.000024583 0.000058630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529970 RMS 0.000395002 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006113791 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 5.11721 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749571 -1.163291 -0.493473 2 6 0 1.624188 -1.552894 0.136735 3 6 0 0.700204 -0.587393 0.755440 4 6 0 1.045197 0.852713 0.633842 5 6 0 2.288706 1.191838 -0.076907 6 6 0 3.091527 0.248876 -0.606876 7 1 0 -1.089867 -0.378360 1.922354 8 1 0 3.438424 -1.880940 -0.937707 9 1 0 1.358375 -2.605792 0.228287 10 6 0 -0.408112 -1.021027 1.383999 11 6 0 0.261445 1.832056 1.118501 12 1 0 2.526343 2.253374 -0.156851 13 1 0 4.010526 0.501580 -1.132265 14 1 0 0.488347 2.883224 1.006449 15 16 0 -2.106531 -0.140680 -0.728429 16 8 0 -1.664352 1.201516 -0.754435 17 8 0 -3.233749 -0.794129 -0.183059 18 1 0 -0.670449 1.660333 1.638430 19 1 0 -0.672996 -2.065143 1.469100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347383 0.000000 3 C 2.468066 1.472662 0.000000 4 C 2.870540 2.523745 1.485837 0.000000 5 C 2.435684 2.832098 2.526223 1.471898 0.000000 6 C 1.457399 2.439758 2.876401 2.468090 1.347058 7 H 4.603652 3.454570 2.147029 2.781062 4.228158 8 H 1.089441 2.133892 3.469562 3.958556 3.391871 9 H 2.130064 1.089786 2.187468 3.496257 3.921817 10 C 3.676425 2.443111 1.345915 2.487116 3.782042 11 C 4.214420 3.778732 2.485569 1.344721 2.438989 12 H 3.440457 3.922723 3.498145 2.186513 1.090744 13 H 2.184000 3.394972 3.963272 3.469237 2.134221 14 H 4.872082 4.661081 3.486125 2.138198 2.697358 15 S 4.968165 4.081803 3.206116 3.574354 4.638771 16 O 5.014292 4.381261 3.327318 3.064414 4.010711 17 O 6.002729 4.927224 4.049630 4.657123 5.869654 18 H 4.920813 4.224366 2.776802 2.145900 3.452313 19 H 4.047097 2.704561 2.139798 3.487654 4.665805 6 7 8 9 10 6 C 0.000000 7 H 4.926915 0.000000 8 H 2.183095 5.562653 0.000000 9 H 3.442447 3.718226 2.492299 0.000000 10 C 4.221814 1.080572 4.574452 2.639626 0.000000 11 C 3.673248 2.712593 5.301654 4.657278 2.942597 12 H 2.130720 4.932149 4.305134 5.012382 4.659072 13 H 1.088324 6.009908 2.457957 4.305899 5.307944 14 H 4.039697 3.737322 5.931269 5.611754 4.023600 15 S 5.214052 2.848990 5.815396 4.358630 2.849911 16 O 4.852595 3.160893 5.964348 4.959659 3.330276 17 O 6.424687 3.033456 6.802099 4.953679 3.239040 18 H 4.602833 2.100665 6.004992 4.929955 2.706150 19 H 4.882213 1.795677 4.767644 2.440981 1.080548 11 12 13 14 15 11 C 0.000000 12 H 2.633211 0.000000 13 H 4.570747 2.494597 0.000000 14 H 1.081201 2.429693 4.759419 0.000000 15 S 3.593069 5.246115 6.163925 4.345940 0.000000 16 O 2.759377 4.361816 5.730349 3.250072 1.413397 17 O 4.561500 6.516642 7.420200 5.365804 1.412460 18 H 1.080852 3.714056 5.561563 1.799353 3.302727 19 H 4.022967 5.615076 5.940584 5.103832 3.253877 16 17 18 19 16 O 0.000000 17 O 2.602322 0.000000 18 H 2.631380 3.989075 0.000000 19 H 4.074059 3.301903 3.729323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614160 0.6240902 0.5551264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6692333952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.110782245822E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.77D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083242 -0.000080291 -0.000203727 2 6 -0.000010770 0.000043783 -0.000001451 3 6 0.000281509 0.000122974 0.000282195 4 6 0.000466846 0.000087924 0.000338422 5 6 0.000451422 -0.000064637 0.000222070 6 6 0.000154141 -0.000123035 -0.000046994 7 1 0.000042001 0.000028211 0.000048793 8 1 -0.000032913 -0.000005292 -0.000034976 9 1 -0.000015286 0.000009696 -0.000005941 10 6 0.000384486 0.000238517 0.000534469 11 6 0.000699293 0.000163428 0.000552618 12 1 0.000054962 -0.000013601 0.000030572 13 1 0.000008205 -0.000018965 -0.000012292 14 1 0.000075453 0.000005567 0.000061837 15 16 -0.001416037 0.000084222 -0.001039464 16 8 -0.001174111 0.000171925 -0.000646152 17 8 0.000029063 -0.000695566 -0.000184926 18 1 0.000060342 0.000021664 0.000053167 19 1 0.000024635 0.000023476 0.000051777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416037 RMS 0.000366368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006397654 at pt 95 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 5.38656 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748139 -1.164797 -0.496995 2 6 0 1.623994 -1.552237 0.136641 3 6 0 0.704932 -0.585194 0.760437 4 6 0 1.053336 0.854345 0.639779 5 6 0 2.296534 1.190905 -0.072970 6 6 0 3.094480 0.246584 -0.607773 7 1 0 -1.081602 -0.372206 1.931321 8 1 0 3.432904 -1.883516 -0.945742 9 1 0 1.355177 -2.604495 0.226883 10 6 0 -0.401385 -1.016809 1.393437 11 6 0 0.273813 1.834940 1.128308 12 1 0 2.537823 2.251785 -0.150484 13 1 0 4.012888 0.497481 -1.135084 14 1 0 0.504178 2.885622 1.019271 15 16 0 -2.115552 -0.139934 -0.735399 16 8 0 -1.679953 1.203819 -0.762868 17 8 0 -3.233889 -0.803744 -0.185206 18 1 0 -0.658076 1.664651 1.648696 19 1 0 -0.668188 -2.060323 1.479499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347333 0.000000 3 C 2.468151 1.472742 0.000000 4 C 2.870809 2.523972 1.486007 0.000000 5 C 2.435790 2.832150 2.526320 1.472014 0.000000 6 C 1.457470 2.439720 2.876420 2.468203 1.347024 7 H 4.603459 3.454504 2.146634 2.780373 4.227565 8 H 1.089419 2.133883 3.469657 3.958801 3.391921 9 H 2.130040 1.089795 2.187481 3.496450 3.921877 10 C 3.676294 2.443026 1.345703 2.487053 3.781947 11 C 4.214537 3.778804 2.485607 1.344575 2.439109 12 H 3.440543 3.922768 3.498245 2.186562 1.090731 13 H 2.184014 3.394915 3.963302 3.469357 2.134196 14 H 4.872403 4.661289 3.486239 2.138147 2.697702 15 S 4.976210 4.091363 3.223493 3.594657 4.655797 16 O 5.028820 4.395569 3.347940 3.091993 4.035911 17 O 6.001019 4.925733 4.056638 4.670135 5.880204 18 H 4.920576 4.224041 2.776437 2.145564 3.452288 19 H 4.047195 2.704722 2.139747 3.487703 4.665858 6 7 8 9 10 6 C 0.000000 7 H 4.926414 0.000000 8 H 2.183135 5.562582 0.000000 9 H 3.442451 3.718348 2.492351 0.000000 10 C 4.221619 1.080522 4.574354 2.639527 0.000000 11 C 3.673284 2.711729 5.301741 4.657305 2.942560 12 H 2.130684 4.931478 4.305150 5.012435 4.659006 13 H 1.088339 6.009412 2.457921 4.305884 5.307759 14 H 4.039982 3.736305 5.931559 5.611903 4.023557 15 S 5.225907 2.869564 5.819767 4.364173 2.870404 16 O 4.871916 3.178133 5.975483 4.969394 3.348967 17 O 6.428841 3.049303 6.796356 4.946923 3.249706 18 H 4.602634 2.099533 6.004725 4.929538 2.705786 19 H 4.882233 1.795771 4.767811 2.441143 1.080515 11 12 13 14 15 11 C 0.000000 12 H 2.633402 0.000000 13 H 4.570823 2.494562 0.000000 14 H 1.081152 2.430182 4.759781 0.000000 15 S 3.616987 5.264631 6.174449 4.369878 0.000000 16 O 2.791427 4.388950 5.748557 3.282515 1.412860 17 O 4.581697 6.530706 7.423694 5.388444 1.412102 18 H 1.080842 3.714235 5.561441 1.799383 3.326361 19 H 4.022907 5.615126 5.940614 5.103786 3.269332 16 17 18 19 16 O 0.000000 17 O 2.603597 0.000000 18 H 2.659368 4.011357 0.000000 19 H 4.087359 3.306517 3.728829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7516503 0.6207102 0.5530157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3143143923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000485 0.000131 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.112537286203E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.74D-08 Max=5.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075933 -0.000075201 -0.000180921 2 6 -0.000014727 0.000042504 -0.000002692 3 6 0.000259143 0.000116329 0.000256917 4 6 0.000435501 0.000082803 0.000311789 5 6 0.000421044 -0.000062779 0.000201704 6 6 0.000147055 -0.000117417 -0.000037386 7 1 0.000039495 0.000026232 0.000045529 8 1 -0.000030492 -0.000004766 -0.000030967 9 1 -0.000014933 0.000009675 -0.000005814 10 6 0.000350272 0.000226121 0.000482784 11 6 0.000655526 0.000151652 0.000509605 12 1 0.000051124 -0.000013218 0.000027522 13 1 0.000008144 -0.000018079 -0.000010456 14 1 0.000070355 0.000005077 0.000056042 15 16 -0.001313312 0.000072246 -0.000960503 16 8 -0.001113344 0.000163641 -0.000585012 17 8 0.000045924 -0.000647560 -0.000174429 18 1 0.000057514 0.000020367 0.000050292 19 1 0.000021642 0.000022375 0.000045996 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313312 RMS 0.000340426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006725512 at pt 95 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 5.65592 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746735 -1.166319 -0.500361 2 6 0 1.623723 -1.551554 0.136526 3 6 0 0.709622 -0.582954 0.765340 4 6 0 1.061517 0.855971 0.645654 5 6 0 2.304379 1.189931 -0.069122 6 6 0 3.097502 0.244233 -0.608568 7 1 0 -1.073273 -0.366035 1.940371 8 1 0 3.427440 -1.886125 -0.953472 9 1 0 1.351830 -2.603145 0.225421 10 6 0 -0.394789 -1.012519 1.402640 11 6 0 0.286264 1.837839 1.138052 12 1 0 2.549306 2.250131 -0.144320 13 1 0 4.015369 0.493291 -1.137721 14 1 0 0.520045 2.888006 1.031813 15 16 0 -2.124534 -0.139215 -0.742357 16 8 0 -1.695844 1.206213 -0.771088 17 8 0 -3.233818 -0.813421 -0.187355 18 1 0 -0.645443 1.669044 1.659237 19 1 0 -0.663632 -2.055416 1.489471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347289 0.000000 3 C 2.468227 1.472811 0.000000 4 C 2.871057 2.524176 1.486156 0.000000 5 C 2.435890 2.832194 2.526400 1.472120 0.000000 6 C 1.457534 2.439681 2.876428 2.468306 1.346994 7 H 4.603269 3.454432 2.146268 2.779734 4.227011 8 H 1.089398 2.133876 3.469741 3.959025 3.391970 9 H 2.130020 1.089804 2.187491 3.496622 3.921929 10 C 3.676172 2.442948 1.345511 2.486988 3.781848 11 C 4.214651 3.778867 2.485636 1.344447 2.439229 12 H 3.440621 3.922804 3.498327 2.186608 1.090719 13 H 2.184025 3.394859 3.963320 3.469468 2.134174 14 H 4.872705 4.661474 3.486332 2.138101 2.698029 15 S 4.984252 4.100801 3.240756 3.614954 4.672809 16 O 5.043680 4.410052 3.368679 3.119754 4.061379 17 O 5.999126 4.923966 4.063430 4.683020 5.890587 18 H 4.920368 4.223744 2.776103 2.145262 3.452277 19 H 4.047286 2.704871 2.139705 3.487742 4.665895 6 7 8 9 10 6 C 0.000000 7 H 4.925940 0.000000 8 H 2.183172 5.562501 0.000000 9 H 3.442452 3.718446 2.492401 0.000000 10 C 4.221432 1.080480 4.574263 2.639435 0.000000 11 C 3.673326 2.710926 5.301826 4.657324 2.942513 12 H 2.130651 4.930856 4.305166 5.012479 4.658934 13 H 1.088353 6.008941 2.457890 4.305869 5.307579 14 H 4.040257 3.735361 5.931831 5.612030 4.023497 15 S 5.237805 2.890264 5.824146 4.369515 2.890621 16 O 4.891624 3.195555 5.986973 4.979212 3.367582 17 O 6.432858 3.065179 6.790433 4.939804 3.260032 18 H 4.602463 2.098481 6.004485 4.929151 2.705448 19 H 4.882242 1.795864 4.767965 2.441294 1.080487 11 12 13 14 15 11 C 0.000000 12 H 2.633595 0.000000 13 H 4.570906 2.494529 0.000000 14 H 1.081106 2.430653 4.760129 0.000000 15 S 3.640965 5.283124 6.185046 4.393807 0.000000 16 O 2.823565 4.416322 5.767203 3.314973 1.412365 17 O 4.601832 6.544595 7.427072 5.410953 1.411769 18 H 1.080834 3.714417 5.561343 1.799413 3.350398 19 H 4.022839 5.615156 5.940631 5.103721 3.284376 16 17 18 19 16 O 0.000000 17 O 2.604809 0.000000 18 H 2.687757 4.033884 0.000000 19 H 4.100465 3.310612 3.728372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7420817 0.6173607 0.5508986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9632197749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000487 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.114169069872E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.70D-08 Max=5.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069340 -0.000070454 -0.000160690 2 6 -0.000017343 0.000040952 -0.000002800 3 6 0.000239040 0.000109516 0.000234979 4 6 0.000406051 0.000077698 0.000287705 5 6 0.000391993 -0.000060843 0.000182814 6 6 0.000139354 -0.000111815 -0.000030011 7 1 0.000037227 0.000024308 0.000042529 8 1 -0.000028249 -0.000004284 -0.000027420 9 1 -0.000014433 0.000009592 -0.000005536 10 6 0.000320488 0.000213518 0.000438380 11 6 0.000614326 0.000140117 0.000470679 12 1 0.000047459 -0.000012781 0.000024702 13 1 0.000007909 -0.000017195 -0.000008988 14 1 0.000065607 0.000004555 0.000050925 15 16 -0.001220578 0.000063543 -0.000890815 16 8 -0.001054979 0.000155462 -0.000530024 17 8 0.000061559 -0.000602208 -0.000164947 18 1 0.000054750 0.000019048 0.000047391 19 1 0.000019160 0.000021272 0.000041128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220578 RMS 0.000316826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007108925 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 5.92528 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745357 -1.167857 -0.503577 2 6 0 1.623391 -1.550853 0.136411 3 6 0 0.714281 -0.580687 0.770171 4 6 0 1.069726 0.857582 0.651470 5 6 0 2.312217 1.188917 -0.065369 6 6 0 3.100574 0.241831 -0.609284 7 1 0 -1.064877 -0.359866 1.949514 8 1 0 3.422033 -1.888760 -0.960908 9 1 0 1.348368 -2.601753 0.223938 10 6 0 -0.388299 -1.008179 1.411654 11 6 0 0.298775 1.840738 1.147729 12 1 0 2.560759 2.248416 -0.138372 13 1 0 4.017934 0.489021 -1.140216 14 1 0 0.535925 2.890365 1.044090 15 16 0 -2.133485 -0.138505 -0.749322 16 8 0 -1.711996 1.208694 -0.779095 17 8 0 -3.233523 -0.823147 -0.189505 18 1 0 -0.632589 1.673484 1.670010 19 1 0 -0.659282 -2.050445 1.499089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347248 0.000000 3 C 2.468294 1.472873 0.000000 4 C 2.871285 2.524360 1.486287 0.000000 5 C 2.435984 2.832231 2.526465 1.472218 0.000000 6 C 1.457592 2.439641 2.876426 2.468400 1.346967 7 H 4.603084 3.454356 2.145929 2.779141 4.226493 8 H 1.089378 2.133871 3.469815 3.959231 3.392016 9 H 2.130003 1.089812 2.187498 3.496774 3.921974 10 C 3.676059 2.442875 1.345337 2.486922 3.781747 11 C 4.214762 3.778923 2.485657 1.344334 2.439350 12 H 3.440693 3.922831 3.498393 2.186652 1.090707 13 H 2.184035 3.394804 3.963329 3.469569 2.134155 14 H 4.872990 4.661639 3.486408 2.138060 2.698340 15 S 4.992299 4.110154 3.257937 3.635240 4.689787 16 O 5.058844 4.424710 3.389533 3.147662 4.087064 17 O 5.997039 4.921930 4.070002 4.695747 5.900766 18 H 4.920184 4.223472 2.775798 2.144993 3.452278 19 H 4.047369 2.705010 2.139670 3.487772 4.665919 6 7 8 9 10 6 C 0.000000 7 H 4.925491 0.000000 8 H 2.183207 5.562412 0.000000 9 H 3.442449 3.718524 2.492450 0.000000 10 C 4.221250 1.080444 4.574178 2.639349 0.000000 11 C 3.673374 2.710177 5.301910 4.657335 2.942457 12 H 2.130620 4.930277 4.305181 5.012515 4.658855 13 H 1.088366 6.008494 2.457863 4.305855 5.307404 14 H 4.040520 3.734482 5.932089 5.612137 4.023424 15 S 5.249728 2.911123 5.828545 4.374715 2.910640 16 O 4.911669 3.213168 5.998795 4.989130 3.386160 17 O 6.436705 3.081080 6.784322 4.932353 3.270053 18 H 4.602316 2.097500 6.004271 4.928790 2.705133 19 H 4.882242 1.795953 4.768108 2.441436 1.080461 11 12 13 14 15 11 C 0.000000 12 H 2.633786 0.000000 13 H 4.570993 2.494498 0.000000 14 H 1.081063 2.431104 4.760465 0.000000 15 S 3.664982 5.301564 6.195687 4.417707 0.000000 16 O 2.855755 4.443871 5.786228 3.347413 1.411908 17 O 4.621862 6.558263 7.430293 5.433292 1.411458 18 H 1.080828 3.714601 5.561266 1.799444 3.374783 19 H 4.022765 5.615171 5.940637 5.103641 3.299112 16 17 18 19 16 O 0.000000 17 O 2.605961 0.000000 18 H 2.716481 4.056577 0.000000 19 H 4.113432 3.314262 3.727946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7326899 0.6140428 0.5487781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6159758522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000488 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.115687963952E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.66D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063490 -0.000066030 -0.000142867 2 6 -0.000018752 0.000039159 -0.000001897 3 6 0.000221066 0.000102543 0.000216105 4 6 0.000378400 0.000072576 0.000265881 5 6 0.000364339 -0.000058899 0.000165417 6 6 0.000131117 -0.000106221 -0.000024558 7 1 0.000035176 0.000022441 0.000039801 8 1 -0.000026201 -0.000003832 -0.000024302 9 1 -0.000013802 0.000009440 -0.000005115 10 6 0.000294658 0.000200778 0.000400355 11 6 0.000575168 0.000128890 0.000434883 12 1 0.000043978 -0.000012316 0.000022122 13 1 0.000007520 -0.000016307 -0.000007840 14 1 0.000061129 0.000004030 0.000046326 15 16 -0.001136709 0.000057637 -0.000829281 16 8 -0.000998797 0.000147488 -0.000480000 17 8 0.000076065 -0.000559266 -0.000156532 18 1 0.000052011 0.000017729 0.000044450 19 1 0.000017124 0.000020160 0.000037054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001136709 RMS 0.000295265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007566519 at pt 95 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 6.19463 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744003 -1.169408 -0.506652 2 6 0 1.623016 -1.550140 0.136318 3 6 0 0.718917 -0.578405 0.774954 4 6 0 1.077951 0.859171 0.657232 5 6 0 2.320030 1.187863 -0.061719 6 6 0 3.103672 0.239383 -0.609944 7 1 0 -1.056404 -0.353718 1.958766 8 1 0 3.416683 -1.891416 -0.968072 9 1 0 1.344827 -2.600329 0.222476 10 6 0 -0.381886 -1.003811 1.420528 11 6 0 0.311321 1.843622 1.157330 12 1 0 2.572153 2.246644 -0.132647 13 1 0 4.020545 0.484687 -1.142615 14 1 0 0.551788 2.892688 1.056103 15 16 0 -2.142412 -0.137788 -0.756317 16 8 0 -1.728386 1.211263 -0.786881 17 8 0 -3.232991 -0.832906 -0.191662 18 1 0 -0.619559 1.677945 1.680962 19 1 0 -0.655090 -2.045435 1.508430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468354 1.472929 0.000000 4 C 2.871496 2.524525 1.486401 0.000000 5 C 2.436072 2.832262 2.526517 1.472307 0.000000 6 C 1.457644 2.439599 2.876418 2.468485 1.346944 7 H 4.602905 3.454277 2.145614 2.778590 4.226007 8 H 1.089358 2.133867 3.469881 3.959420 3.392061 9 H 2.129989 1.089821 2.187504 3.496910 3.922013 10 C 3.675953 2.442807 1.345178 2.486855 3.781646 11 C 4.214870 3.778972 2.485671 1.344234 2.439470 12 H 3.440760 3.922853 3.498446 2.186694 1.090695 13 H 2.184042 3.394751 3.963330 3.469662 2.134138 14 H 4.873257 4.661786 3.486469 2.138021 2.698636 15 S 5.000362 4.119464 3.275078 3.655514 4.706719 16 O 5.074287 4.439542 3.410504 3.175682 4.112917 17 O 5.994741 4.919634 4.076359 4.708287 5.910706 18 H 4.920023 4.223222 2.775515 2.144750 3.452290 19 H 4.047445 2.705139 2.139640 3.487794 4.665932 6 7 8 9 10 6 C 0.000000 7 H 4.925066 0.000000 8 H 2.183240 5.562320 0.000000 9 H 3.442445 3.718585 2.492498 0.000000 10 C 4.221075 1.080414 4.574099 2.639269 0.000000 11 C 3.673427 2.709479 5.301991 4.657337 2.942395 12 H 2.130592 4.929738 4.305195 5.012543 4.658773 13 H 1.088379 6.008070 2.457840 4.305841 5.307234 14 H 4.040774 3.733662 5.932331 5.612226 4.023339 15 S 5.261662 2.932186 5.832974 4.379838 2.930546 16 O 4.932002 3.230991 6.010921 4.999167 3.404742 17 O 6.440347 3.097014 6.778010 4.924603 3.279811 18 H 4.602191 2.096584 6.004079 4.928451 2.704835 19 H 4.882233 1.796040 4.768241 2.441568 1.080438 11 12 13 14 15 11 C 0.000000 12 H 2.633976 0.000000 13 H 4.571083 2.494468 0.000000 14 H 1.081023 2.431537 4.760789 0.000000 15 S 3.689015 5.319925 6.206347 4.441549 0.000000 16 O 2.887947 4.471540 5.805573 3.379789 1.411485 17 O 4.641738 6.571668 7.433314 5.455412 1.411166 18 H 1.080822 3.714784 5.561207 1.799473 3.399455 19 H 4.022684 5.615174 5.940633 5.103549 3.313657 16 17 18 19 16 O 0.000000 17 O 2.607058 0.000000 18 H 2.745458 4.079353 0.000000 19 H 4.126317 3.317546 3.727544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7234538 0.6107571 0.5466575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2725759643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.117102952819E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.37D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.62D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058355 -0.000061912 -0.000127222 2 6 -0.000019117 0.000037146 -0.000000164 3 6 0.000205044 0.000095432 0.000199980 4 6 0.000352428 0.000067408 0.000245988 5 6 0.000338113 -0.000056997 0.000149473 6 6 0.000122484 -0.000100643 -0.000020692 7 1 0.000033328 0.000020627 0.000037337 8 1 -0.000024351 -0.000003399 -0.000021570 9 1 -0.000013069 0.000009221 -0.000004586 10 6 0.000272383 0.000187963 0.000367957 11 6 0.000537660 0.000118053 0.000401477 12 1 0.000040689 -0.000011837 0.000019780 13 1 0.000007008 -0.000015420 -0.000006955 14 1 0.000056867 0.000003528 0.000042126 15 16 -0.001060793 0.000054023 -0.000774821 16 8 -0.000944645 0.000139865 -0.000433994 17 8 0.000089572 -0.000518516 -0.000149249 18 1 0.000049267 0.000016420 0.000041471 19 1 0.000015485 0.000019037 0.000033664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060793 RMS 0.000275493 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008102823 at pt 95 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 6.46399 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742669 -1.170973 -0.509597 2 6 0 1.622615 -1.549424 0.136269 3 6 0 0.723544 -0.576125 0.779716 4 6 0 1.086180 0.860728 0.662941 5 6 0 2.327802 1.186769 -0.058172 6 6 0 3.106776 0.236896 -0.610570 7 1 0 -1.047840 -0.347613 1.968156 8 1 0 3.411383 -1.894086 -0.974988 9 1 0 1.341243 -2.598884 0.221075 10 6 0 -0.375517 -0.999439 1.429318 11 6 0 0.323871 1.846477 1.166836 12 1 0 2.583464 2.244819 -0.127145 13 1 0 4.023171 0.480298 -1.144958 14 1 0 0.567595 2.894964 1.067835 15 16 0 -2.151324 -0.137043 -0.763364 16 8 0 -1.744989 1.213922 -0.794430 17 8 0 -3.232210 -0.842689 -0.193832 18 1 0 -0.606405 1.682403 1.692032 19 1 0 -0.651003 -2.040410 1.517579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347178 0.000000 3 C 2.468408 1.472978 0.000000 4 C 2.871691 2.524674 1.486502 0.000000 5 C 2.436155 2.832287 2.526558 1.472390 0.000000 6 C 1.457692 2.439558 2.876403 2.468564 1.346924 7 H 4.602731 3.454198 2.145322 2.778078 4.225552 8 H 1.089339 2.133864 3.469940 3.959593 3.392104 9 H 2.129977 1.089829 2.187507 3.497030 3.922046 10 C 3.675854 2.442742 1.345033 2.486788 3.781543 11 C 4.214975 3.779014 2.485679 1.344145 2.439589 12 H 3.440821 3.922868 3.498488 2.186733 1.090683 13 H 2.184048 3.394700 3.963324 3.469747 2.134123 14 H 4.873508 4.661917 3.486516 2.137986 2.698916 15 S 5.008451 4.128774 3.292227 3.675776 4.723595 16 O 5.089983 4.454552 3.431596 3.203777 4.138893 17 O 5.992216 4.917089 4.082504 4.720612 5.920375 18 H 4.919880 4.222988 2.775253 2.144532 3.452309 19 H 4.047514 2.705258 2.139615 3.487809 4.665936 6 7 8 9 10 6 C 0.000000 7 H 4.924664 0.000000 8 H 2.183270 5.562224 0.000000 9 H 3.442439 3.718633 2.492546 0.000000 10 C 4.220904 1.080389 4.574023 2.639193 0.000000 11 C 3.673484 2.708826 5.302070 4.657332 2.942326 12 H 2.130566 4.929235 4.305208 5.012566 4.658686 13 H 1.088391 6.007667 2.457819 4.305827 5.307069 14 H 4.041016 3.732897 5.932559 5.612299 4.023246 15 S 5.273594 2.953510 5.837439 4.384952 2.950436 16 O 4.952576 3.249044 6.023328 5.009347 3.423371 17 O 6.443751 3.112999 6.771482 4.916589 3.289359 18 H 4.602084 2.095727 6.003905 4.928129 2.704552 19 H 4.882217 1.796124 4.768362 2.441692 1.080418 11 12 13 14 15 11 C 0.000000 12 H 2.634164 0.000000 13 H 4.571176 2.494440 0.000000 14 H 1.080985 2.431953 4.761100 0.000000 15 S 3.713034 5.338189 6.217002 4.465298 0.000000 16 O 2.920081 4.499280 5.825181 3.412035 1.411092 17 O 4.661410 6.584772 7.436094 5.477260 1.410892 18 H 1.080817 3.714967 5.561164 1.799501 3.424344 19 H 4.022598 5.615165 5.940621 5.103447 3.328133 16 17 18 19 16 O 0.000000 17 O 2.608101 0.000000 18 H 2.774588 4.102124 0.000000 19 H 4.139186 3.320556 3.727165 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7143524 0.6075039 0.5445392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9329846886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.118421916122E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053858 -0.000058096 -0.000113506 2 6 -0.000018625 0.000034950 0.000002183 3 6 0.000190785 0.000088195 0.000186255 4 6 0.000328018 0.000062195 0.000227717 5 6 0.000313308 -0.000055169 0.000134895 6 6 0.000113629 -0.000095108 -0.000018064 7 1 0.000031683 0.000018872 0.000035148 8 1 -0.000022685 -0.000002979 -0.000019175 9 1 -0.000012259 0.000008935 -0.000003974 10 6 0.000253314 0.000175136 0.000340498 11 6 0.000501540 0.000107683 0.000369936 12 1 0.000037588 -0.000011358 0.000017664 13 1 0.000006407 -0.000014538 -0.000006276 14 1 0.000052784 0.000003065 0.000038236 15 16 -0.000992001 0.000052300 -0.000726487 16 8 -0.000892475 0.000132686 -0.000391279 17 8 0.000102149 -0.000479810 -0.000143111 18 1 0.000046507 0.000015142 0.000038468 19 1 0.000014191 0.000017898 0.000030873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992001 RMS 0.000257307 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008730092 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 6.73335 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741351 -1.172551 -0.512423 2 6 0 1.622205 -1.548714 0.136285 3 6 0 0.728174 -0.573860 0.784484 4 6 0 1.094401 0.862245 0.668599 5 6 0 2.335516 1.185636 -0.054732 6 6 0 3.109866 0.234372 -0.611182 7 1 0 -1.039161 -0.341574 1.977720 8 1 0 3.406126 -1.896766 -0.981682 9 1 0 1.337650 -2.597429 0.219772 10 6 0 -0.369155 -0.995086 1.438083 11 6 0 0.336394 1.849290 1.176218 12 1 0 2.594672 2.242941 -0.121863 13 1 0 4.025779 0.475868 -1.147282 14 1 0 0.583304 2.897185 1.079261 15 16 0 -2.160234 -0.136251 -0.770488 16 8 0 -1.761781 1.216674 -0.801723 17 8 0 -3.231166 -0.852482 -0.196025 18 1 0 -0.593179 1.686836 1.703150 19 1 0 -0.646963 -2.035397 1.526622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468456 1.473021 0.000000 4 C 2.871872 2.524808 1.486590 0.000000 5 C 2.436233 2.832308 2.526590 1.472466 0.000000 6 C 1.457735 2.439516 2.876383 2.468635 1.346906 7 H 4.602565 3.454119 2.145051 2.777601 4.225124 8 H 1.089320 2.133862 3.469993 3.959752 3.392145 9 H 2.129968 1.089838 2.187508 3.497136 3.922075 10 C 3.675760 2.442682 1.344899 2.486721 3.781440 11 C 4.215074 3.779048 2.485680 1.344066 2.439706 12 H 3.440878 3.922879 3.498521 2.186770 1.090671 13 H 2.184053 3.394649 3.963313 3.469825 2.134110 14 H 4.873743 4.662031 3.486551 2.137954 2.699183 15 S 5.016577 4.138132 3.309432 3.696027 4.740407 16 O 5.105907 4.469742 3.452816 3.231910 4.164949 17 O 5.989450 4.914304 4.088447 4.732695 5.929742 18 H 4.919751 4.222769 2.775008 2.144336 3.452334 19 H 4.047577 2.705369 2.139594 3.487819 4.665932 6 7 8 9 10 6 C 0.000000 7 H 4.924282 0.000000 8 H 2.183298 5.562128 0.000000 9 H 3.442431 3.718669 2.492592 0.000000 10 C 4.220739 1.080368 4.573952 2.639123 0.000000 11 C 3.673542 2.708217 5.302144 4.657319 2.942253 12 H 2.130541 4.928763 4.305220 5.012585 4.658597 13 H 1.088403 6.007285 2.457800 4.305813 5.306907 14 H 4.041248 3.732182 5.932772 5.612357 4.023147 15 S 5.285517 2.975165 5.841950 4.390126 2.970412 16 O 4.973346 3.267356 6.035989 5.019692 3.442096 17 O 6.446883 3.129070 6.764720 4.908341 3.298750 18 H 4.601992 2.094930 6.003746 4.927823 2.704284 19 H 4.882195 1.796204 4.768474 2.441808 1.080400 11 12 13 14 15 11 C 0.000000 12 H 2.634349 0.000000 13 H 4.571270 2.494414 0.000000 14 H 1.080948 2.432351 4.761397 0.000000 15 S 3.737003 5.356342 6.227634 4.488910 0.000000 16 O 2.952082 4.527042 5.845003 3.444073 1.410726 17 O 4.680824 6.597540 7.438593 5.498776 1.410635 18 H 1.080812 3.715148 5.561132 1.799527 3.449375 19 H 4.022508 5.615147 5.940600 5.103338 3.342672 16 17 18 19 16 O 0.000000 17 O 2.609094 0.000000 18 H 2.803759 4.124800 0.000000 19 H 4.152105 3.323387 3.726805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7053651 0.6042832 0.5424254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5971450743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000488 0.000124 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.119651895419E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.53D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049907 -0.000054569 -0.000101473 2 6 -0.000017455 0.000032588 0.000004948 3 6 0.000178082 0.000080872 0.000174595 4 6 0.000305058 0.000056947 0.000210805 5 6 0.000289905 -0.000053432 0.000121577 6 6 0.000104743 -0.000089666 -0.000016362 7 1 0.000030231 0.000017172 0.000033221 8 1 -0.000021189 -0.000002572 -0.000017070 9 1 -0.000011402 0.000008594 -0.000003310 10 6 0.000237163 0.000162369 0.000317386 11 6 0.000466645 0.000097846 0.000339887 12 1 0.000034671 -0.000010885 0.000015759 13 1 0.000005751 -0.000013667 -0.000005754 14 1 0.000048860 0.000002652 0.000034600 15 16 -0.000929681 0.000052139 -0.000683406 16 8 -0.000842302 0.000126008 -0.000351348 17 8 0.000113892 -0.000443049 -0.000138125 18 1 0.000043727 0.000013910 0.000035466 19 1 0.000013207 0.000016744 0.000028604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929681 RMS 0.000240552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009458090 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 7.00271 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740046 -1.174143 -0.515140 2 6 0 1.621804 -1.548019 0.136384 3 6 0 0.732823 -0.571628 0.789286 4 6 0 1.102603 0.863711 0.674204 5 6 0 2.343159 1.184462 -0.051399 6 6 0 3.112925 0.231818 -0.611796 7 1 0 -1.030339 -0.335626 1.987503 8 1 0 3.400908 -1.899451 -0.988180 9 1 0 1.334081 -2.595979 0.218599 10 6 0 -0.362758 -0.990779 1.446886 11 6 0 0.348850 1.852049 1.185444 12 1 0 2.605755 2.241014 -0.116800 13 1 0 4.028344 0.471406 -1.149616 14 1 0 0.598864 2.899342 1.090342 15 16 0 -2.169152 -0.135392 -0.777713 16 8 0 -1.778742 1.219527 -0.808734 17 8 0 -3.229845 -0.862278 -0.198254 18 1 0 -0.579942 1.691224 1.714241 19 1 0 -0.642906 -2.030426 1.535651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347120 0.000000 3 C 2.468500 1.473061 0.000000 4 C 2.872038 2.524928 1.486667 0.000000 5 C 2.436306 2.832325 2.526615 1.472535 0.000000 6 C 1.457774 2.439474 2.876359 2.468700 1.346891 7 H 4.602405 3.454041 2.144798 2.777157 4.224722 8 H 1.089302 2.133861 3.470040 3.959898 3.392184 9 H 2.129960 1.089846 2.187508 3.497229 3.922100 10 C 3.675671 2.442625 1.344776 2.486655 3.781337 11 C 4.215168 3.779075 2.485677 1.343995 2.439820 12 H 3.440930 3.922886 3.498545 2.186805 1.090659 13 H 2.184056 3.394600 3.963296 3.469896 2.134098 14 H 4.873962 4.662131 3.486576 2.137923 2.699435 15 S 5.024755 4.147582 3.326746 3.716268 4.757152 16 O 5.122040 4.485117 3.474170 3.260039 4.191044 17 O 5.986424 4.911286 4.094197 4.744505 5.938778 18 H 4.919632 4.222560 2.774778 2.144157 3.452363 19 H 4.047632 2.705471 2.139575 3.487824 4.665920 6 7 8 9 10 6 C 0.000000 7 H 4.923919 0.000000 8 H 2.183324 5.562031 0.000000 9 H 3.442423 3.718696 2.492637 0.000000 10 C 4.220578 1.080351 4.573884 2.639056 0.000000 11 C 3.673600 2.707652 5.302213 4.657298 2.942178 12 H 2.130519 4.928320 4.305232 5.012599 4.658504 13 H 1.088414 6.006919 2.457784 4.305800 5.306748 14 H 4.041467 3.731516 5.932969 5.612400 4.023044 15 S 5.297424 2.997233 5.846518 4.395426 2.990582 16 O 4.994272 3.285962 6.048884 5.030225 3.460965 17 O 6.449713 3.145270 6.757707 4.899889 3.308049 18 H 4.601910 2.094194 6.003598 4.927528 2.704031 19 H 4.882166 1.796280 4.768576 2.441916 1.080383 11 12 13 14 15 11 C 0.000000 12 H 2.634531 0.000000 13 H 4.571363 2.494389 0.000000 14 H 1.080913 2.432735 4.761682 0.000000 15 S 3.760883 5.374369 6.238226 4.512333 0.000000 16 O 2.983869 4.554780 5.864992 3.475813 1.410386 17 O 4.699920 6.609938 7.440773 5.519898 1.410392 18 H 1.080807 3.715325 5.561108 1.799551 3.474471 19 H 4.022417 5.615121 5.940572 5.103225 3.357414 16 17 18 19 16 O 0.000000 17 O 2.610038 0.000000 18 H 2.832847 4.147288 0.000000 19 H 4.165148 3.326146 3.726464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6964725 0.6010952 0.5403183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2649897047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000487 0.000121 0.000392 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.120799332644E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.67D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.49D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046405 -0.000051328 -0.000090891 2 6 -0.000015774 0.000030104 0.000007954 3 6 0.000166754 0.000073495 0.000164702 4 6 0.000283472 0.000051676 0.000195032 5 6 0.000267885 -0.000051795 0.000109429 6 6 0.000096001 -0.000084372 -0.000015309 7 1 0.000028971 0.000015533 0.000031544 8 1 -0.000019845 -0.000002178 -0.000015218 9 1 -0.000010524 0.000008206 -0.000002633 10 6 0.000223672 0.000149737 0.000298096 11 6 0.000432890 0.000088600 0.000311111 12 1 0.000031935 -0.000010423 0.000014042 13 1 0.000005070 -0.000012815 -0.000005344 14 1 0.000045079 0.000002303 0.000031172 15 16 -0.000873273 0.000053216 -0.000644827 16 8 -0.000794216 0.000119883 -0.000313869 17 8 0.000124881 -0.000408150 -0.000134273 18 1 0.000040934 0.000012734 0.000032493 19 1 0.000012495 0.000015574 0.000026790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873273 RMS 0.000225115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010297161 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 7.27207 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738751 -1.175749 -0.517758 2 6 0 1.621428 -1.547351 0.136584 3 6 0 0.737505 -0.569444 0.794148 4 6 0 1.110770 0.865117 0.679753 5 6 0 2.350716 1.183244 -0.048173 6 6 0 3.115937 0.229235 -0.612426 7 1 0 -1.021337 -0.329796 1.997558 8 1 0 3.395723 -1.902137 -0.994505 9 1 0 1.330566 -2.594547 0.217585 10 6 0 -0.356283 -0.986543 1.455791 11 6 0 0.361198 1.854742 1.194473 12 1 0 2.616695 2.239037 -0.111950 13 1 0 4.030842 0.466924 -1.151982 14 1 0 0.614218 2.901427 1.101029 15 16 0 -2.178090 -0.134443 -0.785059 16 8 0 -1.795850 1.222488 -0.815434 17 8 0 -3.228233 -0.872066 -0.200533 18 1 0 -0.566752 1.695548 1.725227 19 1 0 -0.638765 -2.025526 1.544762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347094 0.000000 3 C 2.468540 1.473096 0.000000 4 C 2.872192 2.525035 1.486734 0.000000 5 C 2.436376 2.832339 2.526633 1.472599 0.000000 6 C 1.457810 2.439433 2.876331 2.468758 1.346877 7 H 4.602251 3.453965 2.144563 2.776744 4.224341 8 H 1.089284 2.133860 3.470083 3.960030 3.392220 9 H 2.129953 1.089854 2.187507 3.497310 3.922122 10 C 3.675586 2.442571 1.344661 2.486589 3.781234 11 C 4.215255 3.779093 2.485668 1.343932 2.439931 12 H 3.440979 3.922889 3.498562 2.186838 1.090647 13 H 2.184059 3.394552 3.963275 3.469961 2.134088 14 H 4.874164 4.662215 3.486592 2.137896 2.699675 15 S 5.033001 4.157171 3.344221 3.736495 4.773824 16 O 5.138361 4.500681 3.495663 3.288120 4.217136 17 O 5.983123 4.908041 4.099762 4.756013 5.947453 18 H 4.919520 4.222359 2.774560 2.143995 3.452395 19 H 4.047681 2.705566 2.139559 3.487825 4.665902 6 7 8 9 10 6 C 0.000000 7 H 4.923573 0.000000 8 H 2.183349 5.561935 0.000000 9 H 3.442414 3.718716 2.492682 0.000000 10 C 4.220421 1.080336 4.573818 2.638994 0.000000 11 C 3.673656 2.707131 5.302274 4.657270 2.942103 12 H 2.130498 4.927900 4.305242 5.012609 4.658409 13 H 1.088424 6.006570 2.457768 4.305787 5.306592 14 H 4.041675 3.730899 5.933149 5.612429 4.022940 15 S 5.309312 3.019801 5.851154 4.400917 3.011058 16 O 5.015318 3.304902 6.061994 5.040968 3.480034 17 O 6.452211 3.161653 6.750424 4.891259 3.317320 18 H 4.601837 2.093521 6.003456 4.927242 2.703795 19 H 4.882130 1.796353 4.768668 2.442017 1.080368 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571453 2.494366 0.000000 14 H 1.080879 2.433103 4.761951 0.000000 15 S 3.784626 5.392258 6.248769 4.535507 0.000000 16 O 3.015349 4.582446 5.885106 3.507149 1.410068 17 O 4.718638 6.621933 7.442602 5.540555 1.410162 18 H 1.080803 3.715499 5.561090 1.799572 3.499545 19 H 4.022326 5.615087 5.940535 5.103110 3.372504 16 17 18 19 16 O 0.000000 17 O 2.610935 0.000000 18 H 2.861717 4.169494 0.000000 19 H 4.178392 3.328944 3.726143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6876567 0.5979400 0.5382195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9364536129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.121870267655E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.31D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043278 -0.000048372 -0.000081562 2 6 -0.000013733 0.000027522 0.000011044 3 6 0.000156622 0.000066104 0.000156331 4 6 0.000263190 0.000046420 0.000180233 5 6 0.000247234 -0.000050258 0.000098358 6 6 0.000087554 -0.000079275 -0.000014692 7 1 0.000027899 0.000013951 0.000030103 8 1 -0.000018635 -0.000001800 -0.000013584 9 1 -0.000009641 0.000007779 -0.000001957 10 6 0.000212597 0.000137337 0.000282125 11 6 0.000400273 0.000079984 0.000283495 12 1 0.000029375 -0.000009970 0.000012500 13 1 0.000004394 -0.000011990 -0.000005008 14 1 0.000041443 0.000002021 0.000027931 15 16 -0.000822310 0.000055291 -0.000610051 16 8 -0.000748349 0.000114313 -0.000278682 17 8 0.000135197 -0.000375073 -0.000131534 18 1 0.000038144 0.000011625 0.000029582 19 1 0.000012024 0.000014392 0.000025369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822310 RMS 0.000210912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011259257 at pt 95 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 = 0.26936 NET REACTION COORDINATE UP TO THIS POINT = 7.54143 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737467 -1.177370 -0.520283 2 6 0 1.621091 -1.546719 0.136897 3 6 0 0.742234 -0.567326 0.799096 4 6 0 1.118887 0.866453 0.685237 5 6 0 2.358174 1.181983 -0.045058 6 6 0 3.118891 0.226628 -0.613082 7 1 0 -1.012118 -0.324114 2.007941 8 1 0 3.390566 -1.904820 -1.000678 9 1 0 1.327133 -2.593146 0.216751 10 6 0 -0.349685 -0.982408 1.464865 11 6 0 0.373393 1.857359 1.203260 12 1 0 2.627472 2.237012 -0.107311 13 1 0 4.033257 0.462430 -1.154396 14 1 0 0.629306 2.903435 1.111266 15 16 0 -2.187061 -0.133383 -0.792548 16 8 0 -1.813084 1.225565 -0.821794 17 8 0 -3.226316 -0.881838 -0.202880 18 1 0 -0.553676 1.699792 1.736026 19 1 0 -0.634469 -2.020728 1.554049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468576 1.473128 0.000000 4 C 2.872333 2.525130 1.486792 0.000000 5 C 2.436442 2.832350 2.526645 1.472658 0.000000 6 C 1.457843 2.439392 2.876301 2.468811 1.346865 7 H 4.602103 3.453890 2.144344 2.776360 4.223979 8 H 1.089266 2.133860 3.470121 3.960150 3.392255 9 H 2.129949 1.089861 2.187505 3.497380 3.922140 10 C 3.675504 2.442520 1.344555 2.486525 3.781131 11 C 4.215333 3.779104 2.485656 1.343876 2.440038 12 H 3.441024 3.922889 3.498572 2.186869 1.090634 13 H 2.184060 3.394505 3.963251 3.470020 2.134078 14 H 4.874348 4.662285 3.486601 2.137870 2.699901 15 S 5.041330 4.166942 3.361905 3.756702 4.790416 16 O 5.154854 4.516437 3.517299 3.316105 4.243184 17 O 5.979531 4.904576 4.105151 4.767186 5.955736 18 H 4.919413 4.222163 2.774355 2.143847 3.452428 19 H 4.047723 2.705653 2.139543 3.487822 4.665877 6 7 8 9 10 6 C 0.000000 7 H 4.923242 0.000000 8 H 2.183371 5.561839 0.000000 9 H 3.442404 3.718731 2.492726 0.000000 10 C 4.220267 1.080324 4.573754 2.638936 0.000000 11 C 3.673710 2.706654 5.302327 4.657232 2.942032 12 H 2.130479 4.927501 4.305251 5.012616 4.658311 13 H 1.088434 6.006233 2.457754 4.305775 5.306436 14 H 4.041870 3.730331 5.933311 5.612443 4.022838 15 S 5.321179 3.042961 5.855871 4.406662 3.031948 16 O 5.036449 3.324222 6.075301 5.051939 3.499356 17 O 6.454349 3.178280 6.742856 4.882475 3.326635 18 H 4.601769 2.092917 6.003318 4.926962 2.703579 19 H 4.882088 1.796423 4.768750 2.442112 1.080354 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571539 2.494345 0.000000 14 H 1.080847 2.433458 4.762207 0.000000 15 S 3.808179 5.409995 6.259255 4.558365 0.000000 16 O 3.046422 4.609994 5.905311 3.537970 1.409771 17 O 4.736912 6.633490 7.444047 5.560674 1.409945 18 H 1.080798 3.715669 5.561075 1.799591 3.524509 19 H 4.022238 5.615045 5.940489 5.102996 3.388086 16 17 18 19 16 O 0.000000 17 O 2.611787 0.000000 18 H 2.890232 4.191321 0.000000 19 H 4.191918 3.331897 3.725844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6789019 0.5948181 0.5361309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6114868403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.122870485816E-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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.29D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040453 -0.000045707 -0.000073299 2 6 -0.000011444 0.000024880 0.000014100 3 6 0.000147530 0.000058754 0.000149267 4 6 0.000244181 0.000041209 0.000166307 5 6 0.000227933 -0.000048816 0.000088300 6 6 0.000079520 -0.000074425 -0.000014350 7 1 0.000027009 0.000012435 0.000028867 8 1 -0.000017546 -0.000001441 -0.000012141 9 1 -0.000008781 0.000007325 -0.000001316 10 6 0.000203709 0.000125253 0.000269017 11 6 0.000368836 0.000072027 0.000257015 12 1 0.000026989 -0.000009529 0.000011121 13 1 0.000003744 -0.000011200 -0.000004721 14 1 0.000037952 0.000001808 0.000024859 15 16 -0.000776347 0.000058107 -0.000578514 16 8 -0.000704868 0.000109297 -0.000245720 17 8 0.000144897 -0.000343774 -0.000129840 18 1 0.000035377 0.000010589 0.000026764 19 1 0.000011761 0.000013208 0.000024285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776347 RMS 0.000197883 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012355472 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 7.81078 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736192 -1.179010 -0.522723 2 6 0 1.620808 -1.546134 0.137336 3 6 0 0.747026 -0.565290 0.804151 4 6 0 1.126935 0.867709 0.690646 5 6 0 2.365517 1.180674 -0.042053 6 6 0 3.121776 0.223998 -0.613770 7 1 0 -1.002637 -0.318610 2.018713 8 1 0 3.385437 -1.907497 -1.006717 9 1 0 1.323806 -2.591791 0.216116 10 6 0 -0.342917 -0.978400 1.474172 11 6 0 0.385386 1.859889 1.211754 12 1 0 2.638067 2.234939 -0.102880 13 1 0 4.035574 0.457934 -1.156867 14 1 0 0.644059 2.905360 1.120989 15 16 0 -2.196073 -0.132190 -0.800195 16 8 0 -1.830424 1.228770 -0.827782 17 8 0 -3.224080 -0.891583 -0.205311 18 1 0 -0.540780 1.703940 1.746554 19 1 0 -0.629948 -2.016067 1.563605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347049 0.000000 3 C 2.468609 1.473157 0.000000 4 C 2.872461 2.525213 1.486843 0.000000 5 C 2.436504 2.832359 2.526652 1.472712 0.000000 6 C 1.457874 2.439351 2.876268 2.468858 1.346854 7 H 4.601960 3.453818 2.144139 2.776003 4.223633 8 H 1.089248 2.133860 3.470155 3.960258 3.392287 9 H 2.129946 1.089869 2.187502 3.497439 3.922156 10 C 3.675425 2.442471 1.344456 2.486463 3.781026 11 C 4.215401 3.779105 2.485642 1.343826 2.440140 12 H 3.441067 3.922885 3.498574 2.186897 1.090622 13 H 2.184060 3.394458 3.963222 3.470073 2.134070 14 H 4.874514 4.662340 3.486603 2.137846 2.700116 15 S 5.049758 4.176934 3.379842 3.776875 4.806921 16 O 5.171504 4.532389 3.539082 3.343944 4.269146 17 O 5.975635 4.900896 4.110372 4.777989 5.963598 18 H 4.919305 4.221969 2.774162 2.143710 3.452461 19 H 4.047757 2.705732 2.139528 3.487816 4.665845 6 7 8 9 10 6 C 0.000000 7 H 4.922924 0.000000 8 H 2.183391 5.561743 0.000000 9 H 3.442394 3.718742 2.492770 0.000000 10 C 4.220114 1.080314 4.573691 2.638882 0.000000 11 C 3.673759 2.706224 5.302369 4.657185 2.941967 12 H 2.130461 4.927118 4.305259 5.012620 4.658208 13 H 1.088442 6.005906 2.457740 4.305763 5.306280 14 H 4.042051 3.729813 5.933454 5.612443 4.022742 15 S 5.333023 3.066803 5.860684 4.412716 3.053359 16 O 5.057633 3.343972 6.088792 5.063158 3.518987 17 O 6.456101 3.195213 6.734987 4.873558 3.336061 18 H 4.601703 2.092390 6.003179 4.926685 2.703385 19 H 4.882038 1.796491 4.768822 2.442200 1.080341 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571621 2.494325 0.000000 14 H 1.080815 2.433801 4.762446 0.000000 15 S 3.831480 5.427564 6.269680 4.580830 0.000000 16 O 3.076983 4.637377 5.925573 3.568154 1.409494 17 O 4.754673 6.644576 7.445081 5.580174 1.409739 18 H 1.080793 3.715835 5.561061 1.799606 3.549267 19 H 4.022155 5.614993 5.940433 5.102886 3.404304 16 17 18 19 16 O 0.000000 17 O 2.612594 0.000000 18 H 2.918248 4.212674 0.000000 19 H 4.205810 3.335123 3.725571 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6701952 0.5917301 0.5340543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2900732625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.123805609206E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.93D-07 Max=9.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037884 -0.000043314 -0.000065975 2 6 -0.000009041 0.000022218 0.000017030 3 6 0.000139343 0.000051485 0.000143327 4 6 0.000226406 0.000036073 0.000153209 5 6 0.000209960 -0.000047466 0.000079154 6 6 0.000072012 -0.000069868 -0.000014128 7 1 0.000026294 0.000010983 0.000027812 8 1 -0.000016561 -0.000001104 -0.000010862 9 1 -0.000007945 0.000006856 -0.000000706 10 6 0.000196771 0.000113593 0.000258320 11 6 0.000338656 0.000064740 0.000231695 12 1 0.000024771 -0.000009098 0.000009884 13 1 0.000003133 -0.000010448 -0.000004470 14 1 0.000034617 0.000001660 0.000021959 15 16 -0.000734919 0.000061490 -0.000549659 16 8 -0.000663959 0.000104786 -0.000214999 17 8 0.000154010 -0.000314249 -0.000129147 18 1 0.000032658 0.000009632 0.000024067 19 1 0.000011679 0.000012029 0.000023486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734919 RMS 0.000185975 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013585665 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 8.08013 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.734929 -1.180668 -0.525081 2 6 0 1.620592 -1.545608 0.137911 3 6 0 0.751891 -0.563355 0.809333 4 6 0 1.134895 0.868877 0.695969 5 6 0 2.372731 1.179318 -0.039161 6 6 0 3.124582 0.221349 -0.614494 7 1 0 -0.992855 -0.313317 2.029929 8 1 0 3.380336 -1.910164 -1.012636 9 1 0 1.320608 -2.590496 0.215691 10 6 0 -0.335936 -0.974550 1.483770 11 6 0 0.397125 1.862321 1.219904 12 1 0 2.648457 2.232819 -0.098656 13 1 0 4.037785 0.453445 -1.159395 14 1 0 0.658408 2.907198 1.130133 15 16 0 -2.205133 -0.130842 -0.808008 16 8 0 -1.847849 1.232113 -0.833369 17 8 0 -3.221512 -0.901290 -0.207846 18 1 0 -0.528130 1.707976 1.756732 19 1 0 -0.625132 -2.011576 1.573518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347029 0.000000 3 C 2.468639 1.473184 0.000000 4 C 2.872579 2.525286 1.486886 0.000000 5 C 2.436563 2.832365 2.526653 1.472762 0.000000 6 C 1.457902 2.439311 2.876232 2.468899 1.346845 7 H 4.601820 3.453748 2.143947 2.775671 4.223300 8 H 1.089231 2.133860 3.470186 3.960354 3.392318 9 H 2.129944 1.089876 2.187498 3.497487 3.922169 10 C 3.675348 2.442426 1.344364 2.486403 3.780919 11 C 4.215459 3.779096 2.485625 1.343781 2.440238 12 H 3.441106 3.922879 3.498571 2.186924 1.090609 13 H 2.184059 3.394413 3.963190 3.470120 2.134062 14 H 4.874661 4.662379 3.486601 2.137824 2.700319 15 S 5.058299 4.187182 3.398065 3.796994 4.823327 16 O 5.188296 4.548538 3.561015 3.371584 4.294980 17 O 5.971422 4.897005 4.115432 4.788387 5.971008 18 H 4.919196 4.221777 2.773980 2.143585 3.452493 19 H 4.047782 2.705803 2.139513 3.487807 4.665804 6 7 8 9 10 6 C 0.000000 7 H 4.922614 0.000000 8 H 2.183410 5.561647 0.000000 9 H 3.442384 3.718751 2.492813 0.000000 10 C 4.219962 1.080306 4.573630 2.638833 0.000000 11 C 3.673804 2.705843 5.302399 4.657129 2.941912 12 H 2.130444 4.926747 4.305266 5.012620 4.658100 13 H 1.088451 6.005585 2.457728 4.305751 5.306122 14 H 4.042217 3.729345 5.933576 5.612428 4.022654 15 S 5.344843 3.091408 5.865605 4.419129 3.075384 16 O 5.078841 3.364201 6.102455 5.074641 3.538980 17 O 6.457445 3.212517 6.726805 4.864529 3.345666 18 H 4.601639 2.091945 6.003036 4.926408 2.703219 19 H 4.881978 1.796556 4.768884 2.442283 1.080329 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571696 2.494308 0.000000 14 H 1.080784 2.434134 4.762671 0.000000 15 S 3.854461 5.444943 6.280038 4.602819 0.000000 16 O 3.106928 4.664546 5.945865 3.597579 1.409234 17 O 4.771850 6.655156 7.445679 5.598977 1.409543 18 H 1.080787 3.715996 5.561045 1.799619 3.573721 19 H 4.022081 5.614930 5.940365 5.102783 3.421290 16 17 18 19 16 O 0.000000 17 O 2.613357 0.000000 18 H 2.945629 4.233456 0.000000 19 H 4.220149 3.338739 3.725325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6615268 0.5886774 0.5319916 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9722371282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000480 0.000095 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.124681129959E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.33D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035536 -0.000041201 -0.000059456 2 6 -0.000006580 0.000019563 0.000019791 3 6 0.000131892 0.000044383 0.000138351 4 6 0.000209829 0.000031076 0.000140871 5 6 0.000193306 -0.000046194 0.000070914 6 6 0.000065060 -0.000065636 -0.000013988 7 1 0.000025740 0.000009603 0.000026903 8 1 -0.000015673 -0.000000794 -0.000009728 9 1 -0.000007152 0.000006376 -0.000000146 10 6 0.000191551 0.000102452 0.000249611 11 6 0.000309851 0.000058105 0.000207630 12 1 0.000022723 -0.000008679 0.000008784 13 1 0.000002578 -0.000009742 -0.000004237 14 1 0.000031442 0.000001571 0.000019220 15 16 -0.000697641 0.000065261 -0.000523031 16 8 -0.000625729 0.000100698 -0.000186571 17 8 0.000162591 -0.000286465 -0.000129337 18 1 0.000030005 0.000008752 0.000021511 19 1 0.000011742 0.000010872 0.000022909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697641 RMS 0.000175140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014959125 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 = 0.26935 NET REACTION COORDINATE UP TO THIS POINT = 8.34948 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.733679 -1.182348 -0.527361 2 6 0 1.620453 -1.545151 0.138627 3 6 0 0.756840 -0.561537 0.814657 4 6 0 1.142746 0.869946 0.701189 5 6 0 2.379801 1.177912 -0.036385 6 6 0 3.127304 0.218683 -0.615254 7 1 0 -0.982731 -0.308265 2.041641 8 1 0 3.375265 -1.912819 -1.018445 9 1 0 1.317558 -2.589275 0.215487 10 6 0 -0.328701 -0.970885 1.493712 11 6 0 0.408558 1.864649 1.227660 12 1 0 2.658624 2.230654 -0.094637 13 1 0 4.039883 0.448970 -1.161979 14 1 0 0.672282 2.908944 1.138633 15 16 0 -2.214244 -0.129320 -0.815992 16 8 0 -1.865339 1.235602 -0.838532 17 8 0 -3.218599 -0.910947 -0.210504 18 1 0 -0.515793 1.711887 1.766482 19 1 0 -0.619956 -2.007287 1.583866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347011 0.000000 3 C 2.468666 1.473208 0.000000 4 C 2.872684 2.525347 1.486924 0.000000 5 C 2.436619 2.832368 2.526649 1.472808 0.000000 6 C 1.457928 2.439272 2.876193 2.468934 1.346836 7 H 4.601684 3.453682 2.143769 2.775364 4.222977 8 H 1.089213 2.133860 3.470213 3.960438 3.392345 9 H 2.129945 1.089883 2.187494 3.497524 3.922179 10 C 3.675272 2.442384 1.344277 2.486345 3.780808 11 C 4.215504 3.779076 2.485608 1.343740 2.440331 12 H 3.441143 3.922871 3.498560 2.186949 1.090597 13 H 2.184057 3.394368 3.963153 3.470161 2.134054 14 H 4.874788 4.662403 3.486595 2.137804 2.700511 15 S 5.066964 4.197711 3.416602 3.817035 4.839617 16 O 5.205216 4.564885 3.583094 3.398973 4.320646 17 O 5.966882 4.892907 4.120335 4.798344 5.977937 18 H 4.919083 4.221582 2.773809 2.143470 3.452524 19 H 4.047799 2.705868 2.139497 3.487795 4.665753 6 7 8 9 10 6 C 0.000000 7 H 4.922311 0.000000 8 H 2.183426 5.561551 0.000000 9 H 3.442374 3.718760 2.492857 0.000000 10 C 4.219808 1.080299 4.573569 2.638790 0.000000 11 C 3.673842 2.705513 5.302415 4.657060 2.941868 12 H 2.130429 4.926383 4.305272 5.012618 4.657984 13 H 1.088458 6.005267 2.457716 4.305739 5.305959 14 H 4.042370 3.728931 5.933675 5.612396 4.022577 15 S 5.356635 3.116843 5.870645 4.425941 3.098102 16 O 5.100045 3.384954 6.116278 5.086401 3.559382 17 O 6.458357 3.230246 6.718300 4.855407 3.355511 18 H 4.601573 2.091592 6.002886 4.926129 2.703086 19 H 4.881909 1.796619 4.768935 2.442363 1.080318 11 12 13 14 15 11 C 0.000000 12 H 2.635379 0.000000 13 H 4.571765 2.494292 0.000000 14 H 1.080754 2.434458 4.762879 0.000000 15 S 3.877050 5.462112 6.290328 4.624245 0.000000 16 O 3.136153 4.691454 5.966158 3.626124 1.408991 17 O 4.788374 6.665196 7.445820 5.617001 1.409356 18 H 1.080782 3.716154 5.561027 1.799628 3.597770 19 H 4.022016 5.614856 5.940283 5.102690 3.439162 16 17 18 19 16 O 0.000000 17 O 2.614079 0.000000 18 H 2.972241 4.253574 0.000000 19 H 4.235011 3.342854 3.725111 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6528910 0.5856619 0.5299452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6580654622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.125502386247E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033386 -0.000039345 -0.000053634 2 6 -0.000004158 0.000016955 0.000022334 3 6 0.000125067 0.000037494 0.000134190 4 6 0.000194425 0.000026244 0.000129331 5 6 0.000177920 -0.000044996 0.000063464 6 6 0.000058720 -0.000061749 -0.000013836 7 1 0.000025329 0.000008301 0.000026112 8 1 -0.000014868 -0.000000512 -0.000008720 9 1 -0.000006408 0.000005899 0.000000359 10 6 0.000187776 0.000091931 0.000242428 11 6 0.000282516 0.000052109 0.000184863 12 1 0.000020834 -0.000008269 0.000007804 13 1 0.000002082 -0.000009087 -0.000004018 14 1 0.000028446 0.000001521 0.000016660 15 16 -0.000663949 0.000069228 -0.000498152 16 8 -0.000590314 0.000096989 -0.000160485 17 8 0.000170603 -0.000260416 -0.000130321 18 1 0.000027444 0.000007951 0.000019114 19 1 0.000011921 0.000009752 0.000022506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663949 RMS 0.000165313 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 87 Maximum DWI gradient std dev = 0.016470896 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.61882 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732445 -1.184051 -0.529562 2 6 0 1.620402 -1.544774 0.139491 3 6 0 0.761881 -0.559850 0.820133 4 6 0 1.150468 0.870911 0.706294 5 6 0 2.386713 1.176455 -0.033726 6 6 0 3.129935 0.216001 -0.616048 7 1 0 -0.972234 -0.303480 2.053886 8 1 0 3.370228 -1.915460 -1.024152 9 1 0 1.314674 -2.588140 0.215507 10 6 0 -0.321180 -0.967429 1.504036 11 6 0 0.419637 1.866863 1.234973 12 1 0 2.668546 2.228445 -0.090821 13 1 0 4.041864 0.444516 -1.164610 14 1 0 0.685615 2.910597 1.146429 15 16 0 -2.223406 -0.127608 -0.824141 16 8 0 -1.882874 1.239246 -0.843252 17 8 0 -3.215333 -0.920541 -0.213304 18 1 0 -0.503832 1.715659 1.775732 19 1 0 -0.614365 -2.003231 1.594712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468690 1.473230 0.000000 4 C 2.872779 2.525398 1.486955 0.000000 5 C 2.436672 2.832370 2.526640 1.472850 0.000000 6 C 1.457952 2.439233 2.876151 2.468964 1.346829 7 H 4.601550 3.453619 2.143601 2.775079 4.222660 8 H 1.089195 2.133861 3.470236 3.960510 3.392371 9 H 2.129946 1.089890 2.187490 3.497552 3.922188 10 C 3.675197 2.442345 1.344197 2.486289 3.780692 11 C 4.215536 3.779045 2.485590 1.343702 2.440420 12 H 3.441177 3.922859 3.498542 2.186973 1.090584 13 H 2.184055 3.394324 3.963111 3.470197 2.134047 14 H 4.874894 4.662411 3.486586 2.137785 2.700694 15 S 5.075757 4.208539 3.435463 3.836964 4.855773 16 O 5.222254 4.581429 3.605318 3.426066 4.346107 17 O 5.962007 4.888605 4.125084 4.807825 5.984360 18 H 4.918962 4.221383 2.773651 2.143363 3.452554 19 H 4.047806 2.705926 2.139480 3.487780 4.665692 6 7 8 9 10 6 C 0.000000 7 H 4.922012 0.000000 8 H 2.183442 5.561454 0.000000 9 H 3.442364 3.718771 2.492901 0.000000 10 C 4.219652 1.080294 4.573509 2.638755 0.000000 11 C 3.673872 2.705237 5.302414 4.656979 2.941839 12 H 2.130416 4.926021 4.305277 5.012613 4.657858 13 H 1.088464 6.004948 2.457705 4.305728 5.305791 14 H 4.042507 3.728569 5.933750 5.612346 4.022512 15 S 5.368392 3.143151 5.875811 4.433181 3.121566 16 O 5.121221 3.406270 6.130250 5.098447 3.580232 17 O 6.458821 3.248447 6.709467 4.846207 3.365647 18 H 4.601505 2.091337 6.002726 4.925845 2.702988 19 H 4.881827 1.796681 4.768976 2.442440 1.080307 11 12 13 14 15 11 C 0.000000 12 H 2.635539 0.000000 13 H 4.571827 2.494279 0.000000 14 H 1.080724 2.434776 4.763072 0.000000 15 S 3.899171 5.479045 6.300544 4.645023 0.000000 16 O 3.164566 4.718060 5.986434 3.653680 1.408764 17 O 4.804179 6.674665 7.445487 5.634172 1.409179 18 H 1.080776 3.716309 5.561004 1.799634 3.621314 19 H 4.021964 5.614766 5.940185 5.102608 3.458009 16 17 18 19 16 O 0.000000 17 O 2.614759 0.000000 18 H 2.997967 4.272945 0.000000 19 H 4.250463 3.347562 3.724933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6442863 0.5826861 0.5279172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3476973143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.126274488217E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.60D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.59D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031420 -0.000037736 -0.000048418 2 6 -0.000001842 0.000014427 0.000024641 3 6 0.000118722 0.000030890 0.000130700 4 6 0.000180123 0.000021643 0.000118554 5 6 0.000163780 -0.000043857 0.000056787 6 6 0.000052988 -0.000058225 -0.000013659 7 1 0.000025039 0.000007077 0.000025373 8 1 -0.000014135 -0.000000262 -0.000007822 9 1 -0.000005718 0.000005429 0.000000813 10 6 0.000185143 0.000082131 0.000236345 11 6 0.000256765 0.000046707 0.000163487 12 1 0.000019104 -0.000007869 0.000006936 13 1 0.000001650 -0.000008484 -0.000003808 14 1 0.000025630 0.000001500 0.000014273 15 16 -0.000633331 0.000073296 -0.000474547 16 8 -0.000557765 0.000093472 -0.000136768 17 8 0.000178075 -0.000236046 -0.000131997 18 1 0.000025000 0.000007221 0.000016886 19 1 0.000012192 0.000008687 0.000022224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633331 RMS 0.000156417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018124198 at pt 191 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 8.88816 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.731230 -1.185778 -0.531686 2 6 0 1.620444 -1.544484 0.140503 3 6 0 0.767015 -0.558308 0.825764 4 6 0 1.158041 0.871764 0.711268 5 6 0 2.393454 1.174946 -0.031185 6 6 0 3.132473 0.213306 -0.616873 7 1 0 -0.961343 -0.298984 2.066686 8 1 0 3.365229 -1.918085 -1.029760 9 1 0 1.311965 -2.587103 0.215753 10 6 0 -0.313348 -0.964203 1.514768 11 6 0 0.430315 1.868957 1.241801 12 1 0 2.678208 2.226193 -0.087206 13 1 0 4.043730 0.440090 -1.167279 14 1 0 0.698348 2.912154 1.153470 15 16 0 -2.232610 -0.125692 -0.832442 16 8 0 -1.900440 1.243050 -0.847520 17 8 0 -3.211706 -0.930060 -0.216264 18 1 0 -0.492302 1.719284 1.784424 19 1 0 -0.608315 -1.999430 1.606100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.468710 1.473250 0.000000 4 C 2.872862 2.525439 1.486982 0.000000 5 C 2.436722 2.832370 2.526625 1.472889 0.000000 6 C 1.457975 2.439195 2.876105 2.468989 1.346822 7 H 4.601416 3.453559 2.143445 2.774814 4.222345 8 H 1.089177 2.133862 3.470256 3.960570 3.392394 9 H 2.129950 1.089897 2.187485 3.497568 3.922194 10 C 3.675122 2.442311 1.344121 2.486236 3.780570 11 C 4.215552 3.779001 2.485572 1.343669 2.440504 12 H 3.441210 3.922846 3.498516 2.186995 1.090570 13 H 2.184052 3.394280 3.963064 3.470228 2.134041 14 H 4.874978 4.662401 3.486576 2.137768 2.700867 15 S 5.084678 4.219670 3.454643 3.856744 4.871770 16 O 5.239401 4.598168 3.627683 3.452821 4.371335 17 O 5.956792 4.884104 4.129678 4.816801 5.990253 18 H 4.918832 4.221178 2.773505 2.143265 3.452583 19 H 4.047804 2.705978 2.139461 3.487763 4.665618 6 7 8 9 10 6 C 0.000000 7 H 4.921712 0.000000 8 H 2.183456 5.561357 0.000000 9 H 3.442354 3.718786 2.492946 0.000000 10 C 4.219491 1.080290 4.573450 2.638728 0.000000 11 C 3.673895 2.705017 5.302396 4.656882 2.941826 12 H 2.130403 4.925657 4.305282 5.012606 4.657720 13 H 1.088470 6.004624 2.457695 4.305718 5.305614 14 H 4.042630 3.728263 5.933798 5.612278 4.022463 15 S 5.380103 3.170346 5.881106 4.440864 3.145800 16 O 5.142352 3.428172 6.144367 5.110789 3.601559 17 O 6.458822 3.267147 6.700302 4.836945 3.376109 18 H 4.601433 2.091190 6.002551 4.925553 2.702931 19 H 4.881731 1.796743 4.769007 2.442519 1.080298 11 12 13 14 15 11 C 0.000000 12 H 2.635697 0.000000 13 H 4.571881 2.494268 0.000000 14 H 1.080696 2.435090 4.763250 0.000000 15 S 3.920750 5.495715 6.310679 4.665069 0.000000 16 O 3.192090 4.744330 6.006675 3.680158 1.408552 17 O 4.819208 6.683538 7.444669 5.650425 1.409011 18 H 1.080770 3.716462 5.560977 1.799636 3.644255 19 H 4.021926 5.614660 5.940068 5.102539 3.477890 16 17 18 19 16 O 0.000000 17 O 2.615398 0.000000 18 H 3.022711 4.291496 0.000000 19 H 4.266557 3.352940 3.724794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6357163 0.5797530 0.5259103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0413305516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000015 -0.000057 0.000058 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) = -0.127002207118E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.47D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029625 -0.000036353 -0.000043712 2 6 0.000000323 0.000012006 0.000026697 3 6 0.000112730 0.000024658 0.000127712 4 6 0.000166859 0.000017321 0.000108547 5 6 0.000150829 -0.000042769 0.000050814 6 6 0.000047849 -0.000055068 -0.000013429 7 1 0.000024835 0.000005940 0.000024658 8 1 -0.000013465 -0.000000047 -0.000007017 9 1 -0.000005086 0.000004973 0.000001214 10 6 0.000183326 0.000073129 0.000230904 11 6 0.000232685 0.000041850 0.000143549 12 1 0.000017525 -0.000007482 0.000006166 13 1 0.000001279 -0.000007933 -0.000003606 14 1 0.000023005 0.000001486 0.000012064 15 16 -0.000605174 0.000077295 -0.000451757 16 8 -0.000528053 0.000090063 -0.000115400 17 8 0.000184957 -0.000213327 -0.000134235 18 1 0.000022685 0.000006560 0.000014826 19 1 0.000012517 0.000007697 0.000022004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605174 RMS 0.000148349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019903201 at pt 191 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.15750 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.730035 -1.187533 -0.533731 2 6 0 1.620583 -1.544288 0.141663 3 6 0 0.772243 -0.556918 0.831549 4 6 0 1.165447 0.872502 0.716097 5 6 0 2.400016 1.173386 -0.028763 6 6 0 3.134915 0.210597 -0.617724 7 1 0 -0.950047 -0.294790 2.080043 8 1 0 3.360273 -1.920695 -1.035269 9 1 0 1.309440 -2.586171 0.216224 10 6 0 -0.305194 -0.961218 1.525914 11 6 0 0.440557 1.870929 1.248112 12 1 0 2.687598 2.223902 -0.083788 13 1 0 4.045482 0.435693 -1.169972 14 1 0 0.710433 2.913617 1.159719 15 16 0 -2.241846 -0.123565 -0.840872 16 8 0 -1.918028 1.247017 -0.851333 17 8 0 -3.207713 -0.939493 -0.219402 18 1 0 -0.481248 1.722753 1.792509 19 1 0 -0.601780 -1.995902 1.618050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346965 0.000000 3 C 2.468727 1.473269 0.000000 4 C 2.872934 2.525470 1.487004 0.000000 5 C 2.436770 2.832369 2.526605 1.472925 0.000000 6 C 1.457996 2.439158 2.876054 2.469008 1.346816 7 H 4.601283 3.453505 2.143299 2.774569 4.222028 8 H 1.089158 2.133864 3.470273 3.960618 3.392416 9 H 2.129955 1.089904 2.187481 3.497575 3.922199 10 C 3.675047 2.442281 1.344051 2.486186 3.780439 11 C 4.215551 3.778941 2.485555 1.343638 2.440585 12 H 3.441241 3.922831 3.498483 2.187016 1.090557 13 H 2.184048 3.394237 3.963010 3.470253 2.134035 14 H 4.875038 4.662373 3.486563 2.137753 2.701033 15 S 5.093718 4.231097 3.474121 3.876332 4.887585 16 O 5.256652 4.615105 3.650182 3.479212 4.396310 17 O 5.951233 4.879404 4.134116 4.825248 5.995600 18 H 4.918689 4.220965 2.773371 2.143174 3.452611 19 H 4.047791 2.706025 2.139439 3.487744 4.665529 6 7 8 9 10 6 C 0.000000 7 H 4.921410 0.000000 8 H 2.183469 5.561258 0.000000 9 H 3.442345 3.718807 2.492992 0.000000 10 C 4.219323 1.080287 4.573391 2.638712 0.000000 11 C 3.673910 2.704853 5.302356 4.656769 2.941833 12 H 2.130393 4.925285 4.305286 5.012597 4.657567 13 H 1.088475 6.004291 2.457686 4.305709 5.305426 14 H 4.042738 3.728010 5.933817 5.612188 4.022430 15 S 5.391755 3.198406 5.886527 4.448990 3.170797 16 O 5.163426 3.450670 6.158628 5.123432 3.623374 17 O 6.458351 3.286358 6.690802 4.827628 3.386918 18 H 4.601356 2.091155 6.002360 4.925248 2.702919 19 H 4.881620 1.796805 4.769028 2.442600 1.080288 11 12 13 14 15 11 C 0.000000 12 H 2.635857 0.000000 13 H 4.571927 2.494260 0.000000 14 H 1.080668 2.435405 4.763414 0.000000 15 S 3.941718 5.512095 6.320725 4.684313 0.000000 16 O 3.218673 4.770243 6.026875 3.705495 1.408355 17 O 4.833419 6.691797 7.443356 5.665713 1.408851 18 H 1.080763 3.716615 5.560944 1.799634 3.666509 19 H 4.021903 5.614535 5.939930 5.102484 3.498822 16 17 18 19 16 O 0.000000 17 O 2.615999 0.000000 18 H 3.046401 4.309170 0.000000 19 H 4.283327 3.359035 3.724696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6271889 0.5768656 0.5239266 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7392038420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000057 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.127689847458E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.35D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.12D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027981 -0.000035177 -0.000039423 2 6 0.000002282 0.000009719 0.000028496 3 6 0.000106964 0.000018863 0.000125048 4 6 0.000154554 0.000013339 0.000099285 5 6 0.000138990 -0.000041726 0.000045475 6 6 0.000043277 -0.000052255 -0.000013127 7 1 0.000024680 0.000004897 0.000023922 8 1 -0.000012847 0.000000133 -0.000006289 9 1 -0.000004512 0.000004537 0.000001564 10 6 0.000181965 0.000064992 0.000225668 11 6 0.000210339 0.000037480 0.000125065 12 1 0.000016089 -0.000007111 0.000005486 13 1 0.000000968 -0.000007437 -0.000003408 14 1 0.000020577 0.000001459 0.000010039 15 16 -0.000578817 0.000081073 -0.000429321 16 8 -0.000501091 0.000086656 -0.000096307 17 8 0.000191189 -0.000192207 -0.000136905 18 1 0.000020517 0.000005963 0.000012936 19 1 0.000012860 0.000006802 0.000021796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578817 RMS 0.000140988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021791140 at pt 191 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.42683 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.728862 -1.189319 -0.535694 2 6 0 1.620818 -1.544191 0.142970 3 6 0 0.777560 -0.555685 0.837479 4 6 0 1.172675 0.873125 0.720771 5 6 0 2.406393 1.171774 -0.026459 6 6 0 3.137264 0.207874 -0.618594 7 1 0 -0.938352 -0.290900 2.093935 8 1 0 3.355365 -1.923293 -1.040672 9 1 0 1.307098 -2.585351 0.216917 10 6 0 -0.296720 -0.958479 1.537462 11 6 0 0.450337 1.872778 1.253883 12 1 0 2.696710 2.221570 -0.080564 13 1 0 4.047126 0.431324 -1.172676 14 1 0 0.721843 2.914986 1.165157 15 16 0 -2.251094 -0.121222 -0.849398 16 8 0 -1.935638 1.251150 -0.854698 17 8 0 -3.203350 -0.948834 -0.222737 18 1 0 -0.470704 1.726067 1.799953 19 1 0 -0.594754 -1.992652 1.630561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346952 0.000000 3 C 2.468740 1.473286 0.000000 4 C 2.872995 2.525491 1.487022 0.000000 5 C 2.436815 2.832367 2.526579 1.472958 0.000000 6 C 1.458016 2.439122 2.875999 2.469022 1.346811 7 H 4.601148 3.453455 2.143163 2.774341 4.221707 8 H 1.089140 2.133865 3.470286 3.960653 3.392435 9 H 2.129963 1.089910 2.187477 3.497570 3.922203 10 C 3.674971 2.442257 1.343986 2.486137 3.780298 11 C 4.215531 3.778866 2.485538 1.343609 2.440663 12 H 3.441271 3.922814 3.498441 2.187036 1.090543 13 H 2.184045 3.394194 3.962950 3.470274 2.134030 14 H 4.875074 4.662326 3.486550 2.137738 2.701194 15 S 5.102863 4.242798 3.493860 3.895683 4.903189 16 O 5.274014 4.632241 3.672813 3.505227 4.421031 17 O 5.945328 4.874504 4.138389 4.833149 6.000394 18 H 4.918531 4.220740 2.773249 2.143090 3.452638 19 H 4.047768 2.706068 2.139416 3.487721 4.665426 6 7 8 9 10 6 C 0.000000 7 H 4.921101 0.000000 8 H 2.183481 5.561158 0.000000 9 H 3.442338 3.718837 2.493041 0.000000 10 C 4.219147 1.080285 4.573332 2.638709 0.000000 11 C 3.673915 2.704746 5.302294 4.656636 2.941858 12 H 2.130385 4.924899 4.305290 5.012586 4.657397 13 H 1.088479 6.003944 2.457678 4.305700 5.305224 14 H 4.042831 3.727812 5.933807 5.612076 4.022414 15 S 5.403330 3.227273 5.892065 4.457543 3.196511 16 O 5.184448 3.473750 6.173037 5.136384 3.645675 17 O 6.457403 3.306064 6.680968 4.818260 3.398072 18 H 4.601273 2.091238 6.002148 4.924927 2.702954 19 H 4.881492 1.796868 4.769040 2.442687 1.080280 11 12 13 14 15 11 C 0.000000 12 H 2.636019 0.000000 13 H 4.571966 2.494256 0.000000 14 H 1.080641 2.435724 4.763565 0.000000 15 S 3.962015 5.528160 6.330671 4.702696 0.000000 16 O 3.244290 4.795795 6.047040 3.729661 1.408171 17 O 4.846786 6.699432 7.441547 5.680008 1.408700 18 H 1.080756 3.716770 5.560906 1.799628 3.687998 19 H 4.021897 5.614388 5.939769 5.102445 3.520782 16 17 18 19 16 O 0.000000 17 O 2.616562 0.000000 18 H 3.068999 4.325936 0.000000 19 H 4.300783 3.365865 3.724641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6187168 0.5740275 0.5219682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4415755300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128341127375E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.22D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026468 -0.000034186 -0.000035466 2 6 0.000003997 0.000007587 0.000030025 3 6 0.000101324 0.000013585 0.000122516 4 6 0.000143112 0.000009744 0.000090732 5 6 0.000128192 -0.000040718 0.000040700 6 6 0.000039230 -0.000049771 -0.000012742 7 1 0.000024532 0.000003954 0.000023132 8 1 -0.000012270 0.000000276 -0.000005623 9 1 -0.000003996 0.000004126 0.000001868 10 6 0.000180674 0.000057759 0.000220223 11 6 0.000189757 0.000033545 0.000108035 12 1 0.000014784 -0.000006759 0.000004884 13 1 0.000000714 -0.000006994 -0.000003211 14 1 0.000018346 0.000001403 0.000008194 15 16 -0.000553600 0.000084493 -0.000406789 16 8 -0.000476737 0.000083114 -0.000079353 17 8 0.000196721 -0.000172598 -0.000139885 18 1 0.000018504 0.000005425 0.000011209 19 1 0.000013184 0.000006015 0.000021551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553600 RMS 0.000134197 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023776239 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 9.69617 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.727714 -1.191140 -0.537571 2 6 0 1.621147 -1.544195 0.144419 3 6 0 0.782956 -0.554607 0.843539 4 6 0 1.179714 0.873634 0.725279 5 6 0 2.412586 1.170110 -0.024272 6 6 0 3.139522 0.205132 -0.619476 7 1 0 -0.926279 -0.287306 2.108318 8 1 0 3.350509 -1.925885 -1.045962 9 1 0 1.304935 -2.584646 0.217826 10 6 0 -0.287939 -0.955981 1.549384 11 6 0 0.459644 1.874507 1.259104 12 1 0 2.705547 2.219200 -0.077529 13 1 0 4.048673 0.426979 -1.175375 14 1 0 0.732565 2.916266 1.169780 15 16 0 -2.260333 -0.118666 -0.857984 16 8 0 -1.953283 1.255448 -0.857627 17 8 0 -3.198616 -0.958081 -0.226288 18 1 0 -0.460686 1.729226 1.806740 19 1 0 -0.587248 -1.989677 1.643604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468750 1.473302 0.000000 4 C 2.873045 2.525502 1.487036 0.000000 5 C 2.436859 2.832364 2.526547 1.472989 0.000000 6 C 1.458036 2.439087 2.875939 2.469030 1.346806 7 H 4.601012 3.453411 2.143035 2.774128 4.221377 8 H 1.089121 2.133867 3.470295 3.960676 3.392453 9 H 2.129973 1.089916 2.187473 3.497555 3.922206 10 C 3.674894 2.442239 1.343925 2.486091 3.780144 11 C 4.215492 3.778774 2.485522 1.343583 2.440740 12 H 3.441300 3.922796 3.498389 2.187056 1.090528 13 H 2.184041 3.394152 3.962882 3.470290 2.134025 14 H 4.875085 4.662259 3.486536 2.137725 2.701350 15 S 5.112091 4.254742 3.513806 3.914755 4.918556 16 O 5.291499 4.649586 3.695574 3.530871 4.445512 17 O 5.939074 4.869401 4.142491 4.840500 6.004631 18 H 4.918356 4.220501 2.773138 2.143014 3.452666 19 H 4.047735 2.706107 2.139390 3.487697 4.665305 6 7 8 9 10 6 C 0.000000 7 H 4.920782 0.000000 8 H 2.183492 5.561056 0.000000 9 H 3.442332 3.718877 2.493091 0.000000 10 C 4.218961 1.080283 4.573275 2.638720 0.000000 11 C 3.673911 2.704696 5.302208 4.656482 2.941905 12 H 2.130378 4.924496 4.305295 5.012573 4.657207 13 H 1.088483 6.003582 2.457671 4.305694 5.305007 14 H 4.042911 3.727666 5.933766 5.611939 4.022416 15 S 5.414810 3.256852 5.897705 4.466493 3.222864 16 O 5.205434 3.497379 6.187614 5.149652 3.668445 17 O 6.455978 3.326235 6.670798 4.808838 3.409553 18 H 4.601183 2.091442 6.001912 4.924587 2.703037 19 H 4.881345 1.796933 4.769043 2.442783 1.080273 11 12 13 14 15 11 C 0.000000 12 H 2.636187 0.000000 13 H 4.571997 2.494255 0.000000 14 H 1.080615 2.436050 4.763704 0.000000 15 S 3.981592 5.543887 6.340506 4.720178 0.000000 16 O 3.268946 4.821003 6.067191 3.752663 1.408002 17 O 4.859301 6.706443 7.439244 5.693308 1.408557 18 H 1.080749 3.716930 5.560861 1.799619 3.708664 19 H 4.021907 5.614218 5.939582 5.102420 3.543704 16 17 18 19 16 O 0.000000 17 O 2.617089 0.000000 18 H 3.090496 4.341784 0.000000 19 H 4.318918 3.373415 3.724630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6103163 0.5712417 0.5200364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1487033804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000456 0.000034 0.000380 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.128959094693E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.15D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025067 -0.000033352 -0.000031757 2 6 0.000005448 0.000005622 0.000031274 3 6 0.000095716 0.000008885 0.000119921 4 6 0.000132438 0.000006577 0.000082814 5 6 0.000118339 -0.000039732 0.000036412 6 6 0.000035676 -0.000047599 -0.000012249 7 1 0.000024346 0.000003116 0.000022256 8 1 -0.000011720 0.000000382 -0.000005001 9 1 -0.000003538 0.000003744 0.000002128 10 6 0.000179076 0.000051445 0.000214208 11 6 0.000170934 0.000030000 0.000092435 12 1 0.000013600 -0.000006429 0.000004348 13 1 0.000000512 -0.000006602 -0.000003011 14 1 0.000016316 0.000001311 0.000006531 15 16 -0.000528892 0.000087415 -0.000383757 16 8 -0.000454787 0.000079331 -0.000064352 17 8 0.000201499 -0.000154402 -0.000143059 18 1 0.000016653 0.000004941 0.000009634 19 1 0.000013451 0.000005347 0.000021226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528892 RMS 0.000127835 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025849007 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 9.96550 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.726591 -1.193000 -0.539356 2 6 0 1.621562 -1.544301 0.146006 3 6 0 0.788418 -0.553679 0.849710 4 6 0 1.186564 0.874035 0.729615 5 6 0 2.418600 1.168393 -0.022198 6 6 0 3.141697 0.202367 -0.620362 7 1 0 -0.913863 -0.283986 2.123128 8 1 0 3.345710 -1.928480 -1.051124 9 1 0 1.302939 -2.584055 0.218945 10 6 0 -0.278881 -0.953708 1.561631 11 6 0 0.468479 1.876121 1.263775 12 1 0 2.714117 2.216789 -0.074677 13 1 0 4.050135 0.422647 -1.178054 14 1 0 0.742611 2.917463 1.173601 15 16 0 -2.269535 -0.115901 -0.866585 16 8 0 -1.970989 1.259912 -0.860135 17 8 0 -3.193508 -0.967240 -0.230074 18 1 0 -0.451196 1.732241 1.812865 19 1 0 -0.579295 -1.986960 1.657132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468755 1.473316 0.000000 4 C 2.873083 2.525504 1.487047 0.000000 5 C 2.436901 2.832361 2.526509 1.473018 0.000000 6 C 1.458055 2.439053 2.875872 2.469032 1.346802 7 H 4.600873 3.453373 2.142916 2.773929 4.221035 8 H 1.089103 2.133870 3.470301 3.960686 3.392469 9 H 2.129986 1.089922 2.187470 3.497530 3.922208 10 C 3.674815 2.442228 1.343868 2.486046 3.779977 11 C 4.215431 3.778663 2.485506 1.343559 2.440815 12 H 3.441329 3.922777 3.498329 2.187075 1.090514 13 H 2.184037 3.394110 3.962806 3.470301 2.134021 14 H 4.875070 4.662172 3.486522 2.137713 2.701504 15 S 5.121377 4.266884 3.533892 3.933502 4.933660 16 O 5.309137 4.667156 3.718469 3.556170 4.469788 17 O 5.932470 4.864086 4.146408 4.847301 6.008319 18 H 4.918161 4.220245 2.773038 2.142943 3.452695 19 H 4.047692 2.706145 2.139360 3.487669 4.665166 6 7 8 9 10 6 C 0.000000 7 H 4.920451 0.000000 8 H 2.183503 5.560953 0.000000 9 H 3.442327 3.718930 2.493144 0.000000 10 C 4.218762 1.080282 4.573218 2.638748 0.000000 11 C 3.673897 2.704703 5.302094 4.656304 2.941971 12 H 2.130374 4.924070 4.305301 5.012559 4.656994 13 H 1.088486 6.003199 2.457667 4.305688 5.304772 14 H 4.042978 3.727571 5.933691 5.611777 4.022435 15 S 5.426173 3.287017 5.903429 4.475794 3.249747 16 O 5.226419 3.521504 6.202387 5.163245 3.691651 17 O 6.454079 3.346816 6.660291 4.799348 3.421321 18 H 4.601085 2.091769 6.001650 4.924224 2.703171 19 H 4.881179 1.796999 4.769039 2.442889 1.080268 11 12 13 14 15 11 C 0.000000 12 H 2.636362 0.000000 13 H 4.572021 2.494259 0.000000 14 H 1.080590 2.436387 4.763833 0.000000 15 S 4.000413 5.559258 6.350218 4.736737 0.000000 16 O 3.292676 4.845904 6.087365 3.774544 1.407846 17 O 4.870979 6.712841 7.436452 5.705633 1.408422 18 H 1.080741 3.717097 5.560810 1.799606 3.728463 19 H 4.021934 5.614021 5.939369 5.102411 3.567481 16 17 18 19 16 O 0.000000 17 O 2.617582 0.000000 18 H 3.110915 4.356727 0.000000 19 H 4.337698 3.381640 3.724663 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6020066 0.5685113 0.5181319 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8608271825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000450 0.000023 0.000376 Rot= 1.000000 0.000038 -0.000058 0.000048 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) = -0.129546098444E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.97D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023736 -0.000032650 -0.000028218 2 6 0.000006604 0.000003836 0.000032237 3 6 0.000090085 0.000004813 0.000117069 4 6 0.000122447 0.000003864 0.000075468 5 6 0.000109344 -0.000038761 0.000032540 6 6 0.000032569 -0.000045710 -0.000011639 7 1 0.000024080 0.000002387 0.000021277 8 1 -0.000011189 0.000000450 -0.000004413 9 1 -0.000003137 0.000003395 0.000002345 10 6 0.000176820 0.000046041 0.000207338 11 6 0.000153826 0.000026811 0.000078210 12 1 0.000012523 -0.000006121 0.000003861 13 1 0.000000354 -0.000006260 -0.000002806 14 1 0.000014482 0.000001178 0.000005045 15 16 -0.000504156 0.000089739 -0.000359894 16 8 -0.000435010 0.000075158 -0.000051078 17 8 0.000205497 -0.000137477 -0.000146335 18 1 0.000014965 0.000004507 0.000008203 19 1 0.000013629 0.000004800 0.000020789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504156 RMS 0.000121770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.028017634 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.23484 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.725495 -1.194909 -0.541040 2 6 0 1.622053 -1.544507 0.147723 3 6 0 0.793931 -0.552891 0.855966 4 6 0 1.193224 0.874333 0.733770 5 6 0 2.424444 1.166620 -0.020237 6 6 0 3.143799 0.199569 -0.621241 7 1 0 -0.901150 -0.280910 2.138282 8 1 0 3.340971 -1.931093 -1.056139 9 1 0 1.301094 -2.583577 0.220268 10 6 0 -0.269584 -0.951638 1.574143 11 6 0 0.476855 1.877630 1.267904 12 1 0 2.722439 2.214335 -0.072006 13 1 0 4.051527 0.418313 -1.180696 14 1 0 0.752007 2.918584 1.176645 15 16 0 -2.278670 -0.112935 -0.875154 16 8 0 -1.988795 1.264539 -0.862236 17 8 0 -3.188024 -0.976323 -0.234116 18 1 0 -0.442222 1.735125 1.818335 19 1 0 -0.570943 -1.984476 1.671079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468756 1.473329 0.000000 4 C 2.873109 2.525497 1.487056 0.000000 5 C 2.436942 2.832358 2.526464 1.473044 0.000000 6 C 1.458074 2.439020 2.875799 2.469029 1.346799 7 H 4.600730 3.453340 2.142804 2.773742 4.220678 8 H 1.089085 2.133873 3.470303 3.960683 3.392483 9 H 2.130002 1.089928 2.187467 3.497494 3.922210 10 C 3.674735 2.442224 1.343816 2.486002 3.779795 11 C 4.215348 3.778532 2.485490 1.343536 2.440890 12 H 3.441358 3.922757 3.498259 2.187093 1.090499 13 H 2.184034 3.394069 3.962722 3.470307 2.134017 14 H 4.875030 4.662064 3.486506 2.137702 2.701656 15 S 5.130689 4.279173 3.554042 3.951884 4.948477 16 O 5.326968 4.684974 3.741501 3.581165 4.493910 17 O 5.925512 4.858547 4.150126 4.853563 6.011468 18 H 4.917945 4.219972 2.772948 2.142878 3.452726 19 H 4.047640 2.706181 2.139328 3.487639 4.665008 6 7 8 9 10 6 C 0.000000 7 H 4.920106 0.000000 8 H 2.183514 5.560848 0.000000 9 H 3.442325 3.718996 2.493201 0.000000 10 C 4.218551 1.080281 4.573163 2.638793 0.000000 11 C 3.673874 2.704764 5.301953 4.656101 2.942059 12 H 2.130372 4.923618 4.305308 5.012545 4.656757 13 H 1.088489 6.002795 2.457664 4.305685 5.304517 14 H 4.043032 3.727524 5.933584 5.611588 4.022471 15 S 5.437398 3.317616 5.909215 4.485391 3.277027 16 O 5.247453 3.546053 6.217400 5.177179 3.715248 17 O 6.451711 3.367739 6.649443 4.789772 3.433323 18 H 4.600980 2.092218 6.001359 4.923835 2.703355 19 H 4.880993 1.797069 4.769029 2.443009 1.080263 11 12 13 14 15 11 C 0.000000 12 H 2.636546 0.000000 13 H 4.572038 2.494267 0.000000 14 H 1.080566 2.436739 4.763953 0.000000 15 S 4.018453 5.574255 6.359793 4.752366 0.000000 16 O 3.315541 4.870554 6.107619 3.795378 1.407703 17 O 4.881849 6.718642 7.433178 5.717026 1.408295 18 H 1.080733 3.717272 5.560752 1.799590 3.747365 19 H 4.021976 5.613798 5.939128 5.102417 3.591977 16 17 18 19 16 O 0.000000 17 O 2.618042 0.000000 18 H 3.130304 4.370805 0.000000 19 H 4.357073 3.390466 3.724740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5938091 0.5658390 0.5162547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5781633620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000057 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) = -0.130103827202E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.10D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022451 -0.000032055 -0.000024798 2 6 0.000007454 0.000002237 0.000032907 3 6 0.000084387 0.000001398 0.000113800 4 6 0.000113062 0.000001613 0.000068609 5 6 0.000101112 -0.000037793 0.000029009 6 6 0.000029871 -0.000044076 -0.000010903 7 1 0.000023702 0.000001770 0.000020189 8 1 -0.000010661 0.000000481 -0.000003844 9 1 -0.000002786 0.000003079 0.000002526 10 6 0.000173618 0.000041513 0.000199426 11 6 0.000138362 0.000023955 0.000065299 12 1 0.000011544 -0.000005837 0.000003421 13 1 0.000000240 -0.000005964 -0.000002590 14 1 0.000012838 0.000001008 0.000003730 15 16 -0.000478963 0.000091400 -0.000335000 16 8 -0.000417148 0.000070459 -0.000039280 17 8 0.000208693 -0.000121681 -0.000149621 18 1 0.000013439 0.000004122 0.000006905 19 1 0.000013687 0.000004371 0.000020216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478963 RMS 0.000115892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030297097 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.50418 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.724427 -1.196873 -0.542613 2 6 0 1.622609 -1.544811 0.149567 3 6 0 0.799475 -0.552227 0.862280 4 6 0 1.199702 0.874539 0.737741 5 6 0 2.430132 1.164791 -0.018385 6 6 0 3.145840 0.196729 -0.622105 7 1 0 -0.888199 -0.278036 2.153688 8 1 0 3.336298 -1.933739 -1.060985 9 1 0 1.299379 -2.583205 0.221788 10 6 0 -0.260096 -0.949740 1.586851 11 6 0 0.484796 1.879047 1.271506 12 1 0 2.730533 2.211834 -0.069512 13 1 0 4.052870 0.413957 -1.183285 14 1 0 0.760796 2.919637 1.178946 15 16 0 -2.287704 -0.109778 -0.883643 16 8 0 -2.006753 1.269330 -0.863943 17 8 0 -3.182160 -0.985347 -0.238439 18 1 0 -0.433743 1.737897 1.823167 19 1 0 -0.562256 -1.982192 1.685363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346913 0.000000 3 C 2.468752 1.473341 0.000000 4 C 2.873125 2.525481 1.487062 0.000000 5 C 2.436982 2.832356 2.526414 1.473069 0.000000 6 C 1.458093 2.438989 2.875719 2.469020 1.346795 7 H 4.600584 3.453314 2.142699 2.773566 4.220305 8 H 1.089066 2.133876 3.470301 3.960667 3.392497 9 H 2.130020 1.089934 2.187465 3.497448 3.922213 10 C 3.674652 2.442227 1.343767 2.485959 3.779597 11 C 4.215241 3.778381 2.485474 1.343514 2.440966 12 H 3.441388 3.922738 3.498179 2.187112 1.090484 13 H 2.184031 3.394028 3.962628 3.470309 2.134015 14 H 4.874964 4.661936 3.486491 2.137692 2.701809 15 S 5.139994 4.291549 3.574169 3.969857 4.962981 16 O 5.345042 4.703069 3.764682 3.605912 4.517947 17 O 5.918195 4.852768 4.153624 4.859302 6.014095 18 H 4.917706 4.219679 2.772868 2.142820 3.452759 19 H 4.047578 2.706217 2.139293 3.487606 4.664831 6 7 8 9 10 6 C 0.000000 7 H 4.919745 0.000000 8 H 2.183525 5.560741 0.000000 9 H 3.442325 3.719078 2.493260 0.000000 10 C 4.218325 1.080280 4.573110 2.638857 0.000000 11 C 3.673841 2.704879 5.301783 4.655872 2.942166 12 H 2.130373 4.923138 4.305316 5.012530 4.656495 13 H 1.088492 6.002366 2.457663 4.305684 5.304242 14 H 4.043074 3.727523 5.933444 5.611372 4.022522 15 S 5.448463 3.348478 5.915038 4.495218 3.304553 16 O 5.268602 3.570938 6.232709 5.191468 3.739180 17 O 6.448882 3.388925 6.638246 4.780079 3.445491 18 H 4.600865 2.092788 6.001037 4.923418 2.703588 19 H 4.880786 1.797140 4.769014 2.443144 1.080261 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572049 2.494279 0.000000 14 H 1.080543 2.437108 4.764065 0.000000 15 S 4.035697 5.588863 6.369220 4.767073 0.000000 16 O 3.337621 4.895029 6.128023 3.815264 1.407572 17 O 4.891957 6.723870 7.429430 5.727546 1.408176 18 H 1.080725 3.717457 5.560689 1.799571 3.765354 19 H 4.022034 5.613546 5.938859 5.102436 3.617029 16 17 18 19 16 O 0.000000 17 O 2.618473 0.000000 18 H 3.148726 4.384070 0.000000 19 H 4.376977 3.399796 3.724858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5857467 0.5632273 0.5144042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3009118476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000049 -0.000057 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) = -0.130633409248E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.92D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021180 -0.000031550 -0.000021444 2 6 0.000007998 0.000000820 0.000033278 3 6 0.000078611 -0.000001351 0.000110001 4 6 0.000104214 -0.000000177 0.000062155 5 6 0.000093564 -0.000036817 0.000025762 6 6 0.000027544 -0.000042663 -0.000010037 7 1 0.000023182 0.000001266 0.000018990 8 1 -0.000010129 0.000000475 -0.000003291 9 1 -0.000002488 0.000002799 0.000002667 10 6 0.000169265 0.000037804 0.000190386 11 6 0.000124451 0.000021418 0.000053630 12 1 0.000010649 -0.000005576 0.000003016 13 1 0.000000163 -0.000005710 -0.000002365 14 1 0.000011378 0.000000810 0.000002579 15 16 -0.000453049 0.000092401 -0.000309006 16 8 -0.000400940 0.000065065 -0.000028699 17 8 0.000211093 -0.000106849 -0.000152847 18 1 0.000012066 0.000003782 0.000005726 19 1 0.000013607 0.000004050 0.000019500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453049 RMS 0.000110123 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032721131 at pt 286 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 10.77352 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.723388 -1.198905 -0.544065 2 6 0 1.623216 -1.545209 0.151529 3 6 0 0.805028 -0.551672 0.868619 4 6 0 1.206004 0.874663 0.741521 5 6 0 2.435682 1.162900 -0.016644 6 6 0 3.147833 0.193831 -0.622942 7 1 0 -0.875076 -0.275319 2.169240 8 1 0 3.331695 -1.936439 -1.065632 9 1 0 1.297771 -2.582934 0.223500 10 6 0 -0.250474 -0.947978 1.599676 11 6 0 0.492333 1.880386 1.274596 12 1 0 2.738425 2.209280 -0.067195 13 1 0 4.054184 0.409554 -1.185801 14 1 0 0.769032 2.920635 1.180544 15 16 0 -2.296603 -0.106442 -0.892003 16 8 0 -2.024923 1.274282 -0.865261 17 8 0 -3.175908 -0.994335 -0.243070 18 1 0 -0.425728 1.740579 1.827378 19 1 0 -0.553309 -1.980067 1.699896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468743 1.473351 0.000000 4 C 2.873129 2.525458 1.487067 0.000000 5 C 2.437021 2.832355 2.526357 1.473093 0.000000 6 C 1.458111 2.438959 2.875632 2.469006 1.346793 7 H 4.600433 3.453294 2.142601 2.773398 4.219915 8 H 1.089048 2.133880 3.470296 3.960639 3.392510 9 H 2.130041 1.089940 2.187464 3.497392 3.922217 10 C 3.674567 2.442238 1.343721 2.485916 3.779382 11 C 4.215112 3.778210 2.485458 1.343493 2.441043 12 H 3.441418 3.922718 3.498090 2.187130 1.090468 13 H 2.184029 3.393988 3.962526 3.470306 2.134012 14 H 4.874873 4.661787 3.486475 2.137682 2.701964 15 S 5.149256 4.303950 3.594180 3.987382 4.977148 16 O 5.363420 4.721473 3.788016 3.630472 4.541976 17 O 5.910511 4.846727 4.156880 4.864537 6.016217 18 H 4.917443 4.219366 2.772796 2.142766 3.452795 19 H 4.047508 2.706253 2.139255 3.487571 4.664635 6 7 8 9 10 6 C 0.000000 7 H 4.919367 0.000000 8 H 2.183537 5.560633 0.000000 9 H 3.442327 3.719174 2.493324 0.000000 10 C 4.218085 1.080278 4.573057 2.638940 0.000000 11 C 3.673798 2.705043 5.301584 4.655616 2.942292 12 H 2.130377 4.922628 4.305327 5.012515 4.656206 13 H 1.088494 6.001913 2.457665 4.305685 5.303947 14 H 4.043106 3.727564 5.933272 5.611129 4.022590 15 S 5.459344 3.379418 5.920876 4.505206 3.332160 16 O 5.289942 3.596055 6.248378 5.206132 3.763379 17 O 6.445598 3.410286 6.626693 4.770235 3.457749 18 H 4.600743 2.093474 6.000683 4.922971 2.703868 19 H 4.880559 1.797215 4.768994 2.443295 1.080260 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572055 2.494297 0.000000 14 H 1.080521 2.437496 4.764172 0.000000 15 S 4.052135 5.603069 6.378484 4.780875 0.000000 16 O 3.359006 4.919412 6.148661 3.834316 1.407454 17 O 4.901358 6.728553 7.425219 5.737265 1.408064 18 H 1.080717 3.717654 5.560619 1.799549 3.782419 19 H 4.022107 5.613266 5.938563 5.102469 3.642455 16 17 18 19 16 O 0.000000 17 O 2.618876 0.000000 18 H 3.166254 4.396590 0.000000 19 H 4.397325 3.409517 3.725015 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5778440 0.5606789 0.5125795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0292747727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000431 -0.000004 0.000359 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131135558610E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019900 -0.000031103 -0.000018146 2 6 0.000008229 -0.000000411 0.000033359 3 6 0.000072775 -0.000003445 0.000105604 4 6 0.000095864 -0.000001530 0.000056034 5 6 0.000086616 -0.000035825 0.000022755 6 6 0.000025559 -0.000041450 -0.000009040 7 1 0.000022507 0.000000869 0.000017693 8 1 -0.000009586 0.000000433 -0.000002751 9 1 -0.000002235 0.000002555 0.000002771 10 6 0.000163647 0.000034847 0.000180242 11 6 0.000111982 0.000019196 0.000043116 12 1 0.000009829 -0.000005337 0.000002637 13 1 0.000000121 -0.000005495 -0.000002128 14 1 0.000010090 0.000000597 0.000001579 15 16 -0.000426313 0.000092803 -0.000281998 16 8 -0.000386122 0.000058808 -0.000019083 17 8 0.000212721 -0.000092824 -0.000155948 18 1 0.000010840 0.000003485 0.000004663 19 1 0.000013377 0.000003828 0.000018643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426313 RMS 0.000104424 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035332881 at pt 286 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.04286 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.722381 -1.201015 -0.545380 2 6 0 1.623856 -1.545696 0.153602 3 6 0 0.810566 -0.551206 0.874949 4 6 0 1.212139 0.874717 0.745101 5 6 0 2.441110 1.160945 -0.015011 6 6 0 3.149794 0.190862 -0.623740 7 1 0 -0.861855 -0.272707 2.184830 8 1 0 3.327170 -1.939215 -1.070050 9 1 0 1.296241 -2.582757 0.225396 10 6 0 -0.240780 -0.946313 1.612537 11 6 0 0.499500 1.881665 1.277192 12 1 0 2.746145 2.206667 -0.065057 13 1 0 4.055493 0.405079 -1.188226 14 1 0 0.776776 2.921587 1.181480 15 16 0 -2.305327 -0.102939 -0.900185 16 8 0 -2.043371 1.279396 -0.866185 17 8 0 -3.169260 -1.003312 -0.248035 18 1 0 -0.418143 1.743201 1.830990 19 1 0 -0.544186 -1.978056 1.714582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346899 0.000000 3 C 2.468729 1.473361 0.000000 4 C 2.873123 2.525427 1.487070 0.000000 5 C 2.437060 2.832356 2.526294 1.473115 0.000000 6 C 1.458130 2.438930 2.875538 2.468986 1.346790 7 H 4.600277 3.453280 2.142508 2.773239 4.219507 8 H 1.089030 2.133884 3.470286 3.960599 3.392522 9 H 2.130066 1.089946 2.187464 3.497327 3.922222 10 C 3.674480 2.442256 1.343679 2.485874 3.779151 11 C 4.214960 3.778019 2.485442 1.343473 2.441122 12 H 3.441450 3.922700 3.497991 2.187149 1.090452 13 H 2.184028 3.393948 3.962414 3.470299 2.134011 14 H 4.874759 4.661619 3.486458 2.137672 2.702121 15 S 5.158440 4.316306 3.613977 4.004415 4.990952 16 O 5.382169 4.740218 3.811510 3.654908 4.566081 17 O 5.902451 4.840398 4.159869 4.869288 6.017853 18 H 4.917157 4.219032 2.772732 2.142717 3.452835 19 H 4.047429 2.706289 2.139215 3.487533 4.664420 6 7 8 9 10 6 C 0.000000 7 H 4.918972 0.000000 8 H 2.183549 5.560523 0.000000 9 H 3.442332 3.719286 2.493391 0.000000 10 C 4.217830 1.080277 4.573007 2.639041 0.000000 11 C 3.673747 2.705256 5.301357 4.655334 2.942435 12 H 2.130383 4.922088 4.305339 5.012501 4.655892 13 H 1.088497 6.001434 2.457668 4.305689 5.303630 14 H 4.043129 3.727645 5.933068 5.610859 4.022671 15 S 5.470017 3.410241 5.926701 4.515276 3.359673 16 O 5.311558 3.621284 6.264481 5.221186 3.787767 17 O 6.441867 3.431724 6.614773 4.760198 3.470010 18 H 4.600612 2.094270 6.000299 4.922495 2.704194 19 H 4.880312 1.797293 4.768971 2.443463 1.080261 11 12 13 14 15 11 C 0.000000 12 H 2.637172 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080500 2.437905 4.764274 0.000000 15 S 4.067760 5.616858 6.387572 4.793791 0.000000 16 O 3.379791 4.943795 6.169626 3.852655 1.407347 17 O 4.910112 6.732716 7.420551 5.746263 1.407960 18 H 1.080709 3.717864 5.560545 1.799524 3.798554 19 H 4.022193 5.612959 5.938239 5.102513 3.668063 16 17 18 19 16 O 0.000000 17 O 2.619254 0.000000 18 H 3.182960 4.408438 0.000000 19 H 4.418021 3.419503 3.725210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5701267 0.5581967 0.5107796 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7634836498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000424 -0.000012 0.000351 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.131610743707E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.02D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.96D-09 Max=9.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018598 -0.000030694 -0.000014903 2 6 0.000008168 -0.000001470 0.000033150 3 6 0.000066900 -0.000004908 0.000100593 4 6 0.000087971 -0.000002467 0.000050210 5 6 0.000080212 -0.000034809 0.000019951 6 6 0.000023881 -0.000040407 -0.000007934 7 1 0.000021674 0.000000578 0.000016321 8 1 -0.000009025 0.000000356 -0.000002223 9 1 -0.000002024 0.000002344 0.000002842 10 6 0.000156759 0.000032557 0.000169118 11 6 0.000100840 0.000017282 0.000033671 12 1 0.000009077 -0.000005119 0.000002286 13 1 0.000000110 -0.000005315 -0.000001878 14 1 0.000008963 0.000000377 0.000000721 15 16 -0.000398822 0.000092747 -0.000254200 16 8 -0.000372449 0.000051474 -0.000010199 17 8 0.000213622 -0.000079444 -0.000158880 18 1 0.000009749 0.000003233 0.000003699 19 1 0.000012993 0.000003687 0.000017654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398822 RMS 0.000098793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038197250 at pt 286 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.31220 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721408 -1.203216 -0.546545 2 6 0 1.624514 -1.546267 0.155781 3 6 0 0.816063 -0.550808 0.881235 4 6 0 1.218117 0.874713 0.748473 5 6 0 2.446436 1.158921 -0.013489 6 6 0 3.151740 0.187805 -0.624487 7 1 0 -0.848614 -0.270146 2.200344 8 1 0 3.322730 -1.942091 -1.074204 9 1 0 1.294761 -2.582664 0.227470 10 6 0 -0.231081 -0.944703 1.625348 11 6 0 0.506333 1.882902 1.279309 12 1 0 2.753723 2.203988 -0.063101 13 1 0 4.056824 0.400501 -1.190538 14 1 0 0.784090 2.922508 1.181790 15 16 0 -2.313836 -0.099280 -0.908142 16 8 0 -2.062164 1.284664 -0.866700 17 8 0 -3.162204 -1.012306 -0.253365 18 1 0 -0.410952 1.745790 1.834019 19 1 0 -0.534978 -1.976112 1.729322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468711 1.473370 0.000000 4 C 2.873107 2.525389 1.487072 0.000000 5 C 2.437098 2.832357 2.526226 1.473135 0.000000 6 C 1.458150 2.438902 2.875437 2.468960 1.346788 7 H 4.600117 3.453272 2.142421 2.773087 4.219081 8 H 1.089013 2.133888 3.470273 3.960548 3.392533 9 H 2.130094 1.089952 2.187465 3.497253 3.922228 10 C 3.674389 2.442282 1.343639 2.485832 3.778904 11 C 4.214786 3.777809 2.485425 1.343453 2.441203 12 H 3.441482 3.922682 3.497884 2.187169 1.090437 13 H 2.184027 3.393908 3.962293 3.470288 2.134010 14 H 4.874622 4.661433 3.486441 2.137663 2.702281 15 S 5.167505 4.328545 3.633458 4.020912 5.004365 16 O 5.401352 4.759331 3.835156 3.679278 4.590344 17 O 5.894005 4.833755 4.162560 4.873576 6.019021 18 H 4.916848 4.218678 2.772674 2.142673 3.452878 19 H 4.047343 2.706327 2.139172 3.487494 4.664188 6 7 8 9 10 6 C 0.000000 7 H 4.918560 0.000000 8 H 2.183561 5.560412 0.000000 9 H 3.442340 3.719412 2.493462 0.000000 10 C 4.217560 1.080275 4.572957 2.639161 0.000000 11 C 3.673687 2.705513 5.301102 4.655025 2.942596 12 H 2.130391 4.921519 4.305354 5.012488 4.655552 13 H 1.088499 6.000931 2.457675 4.305696 5.303293 14 H 4.043143 3.727762 5.932834 5.610564 4.022764 15 S 5.480457 3.440750 5.932488 4.525349 3.386914 16 O 5.333533 3.646491 6.281090 5.236638 3.812250 17 O 6.437693 3.453142 6.602473 4.749922 3.482186 18 H 4.600472 2.095171 5.999884 4.921989 2.704561 19 H 4.880046 1.797373 4.768945 2.443647 1.080264 11 12 13 14 15 11 C 0.000000 12 H 2.637408 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080481 2.438335 4.764373 0.000000 15 S 4.082566 5.630212 6.396471 4.805846 0.000000 16 O 3.400062 4.968269 6.191013 3.870401 1.407251 17 O 4.918281 6.736389 7.415436 5.754621 1.407863 18 H 1.080701 3.718087 5.560465 1.799497 3.813752 19 H 4.022292 5.612626 5.937889 5.102569 3.693651 16 17 18 19 16 O 0.000000 17 O 2.619607 0.000000 18 H 3.198910 4.419690 0.000000 19 H 4.438951 3.429619 3.725440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626221 0.5557842 0.5090036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5038272623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000416 -0.000018 0.000342 Rot= 1.000000 0.000065 -0.000054 0.000042 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) = -0.132059353772E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.36D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.99D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.83D-09 Max=9.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017270 -0.000030303 -0.000011732 2 6 0.000007830 -0.000002363 0.000032663 3 6 0.000061040 -0.000005779 0.000095026 4 6 0.000080524 -0.000003025 0.000044638 5 6 0.000074304 -0.000033767 0.000017336 6 6 0.000022479 -0.000039510 -0.000006725 7 1 0.000020688 0.000000383 0.000014896 8 1 -0.000008451 0.000000247 -0.000001712 9 1 -0.000001855 0.000002168 0.000002875 10 6 0.000148673 0.000030846 0.000157214 11 6 0.000090908 0.000015671 0.000025204 12 1 0.000008381 -0.000004922 0.000001954 13 1 0.000000126 -0.000005165 -0.000001619 14 1 0.000007987 0.000000162 -0.000000007 15 16 -0.000370808 0.000092428 -0.000225939 16 8 -0.000359664 0.000042882 -0.000001854 17 8 0.000213858 -0.000066589 -0.000161602 18 1 0.000008783 0.000003021 0.000002826 19 1 0.000012467 0.000003614 0.000016561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370808 RMS 0.000093264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041382258 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 = 0.26934 NET REACTION COORDINATE UP TO THIS POINT = 11.58154 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720471 -1.205520 -0.547543 2 6 0 1.625169 -1.546917 0.158055 3 6 0 0.821488 -0.550455 0.887440 4 6 0 1.223945 0.874666 0.751625 5 6 0 2.451678 1.156822 -0.012079 6 6 0 3.153689 0.184643 -0.625171 7 1 0 -0.835438 -0.267579 2.215669 8 1 0 3.318385 -1.945092 -1.078057 9 1 0 1.293297 -2.582647 0.229714 10 6 0 -0.221449 -0.943104 1.638025 11 6 0 0.512869 1.884117 1.280958 12 1 0 2.761186 2.201234 -0.061332 13 1 0 4.058204 0.395790 -1.192714 14 1 0 0.791038 2.923411 1.181508 15 16 0 -2.322091 -0.095477 -0.915831 16 8 0 -2.081363 1.290078 -0.866777 17 8 0 -3.154729 -1.021345 -0.259091 18 1 0 -0.404122 1.748382 1.836476 19 1 0 -0.525781 -1.974185 1.744016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468688 1.473377 0.000000 4 C 2.873082 2.525345 1.487073 0.000000 5 C 2.437136 2.832361 2.526153 1.473154 0.000000 6 C 1.458169 2.438876 2.875330 2.468929 1.346787 7 H 4.599953 3.453269 2.142339 2.772942 4.218638 8 H 1.088996 2.133893 3.470257 3.960486 3.392545 9 H 2.130125 1.089959 2.187467 3.497172 3.922237 10 C 3.674297 2.442314 1.343602 2.485790 3.778642 11 C 4.214592 3.777581 2.485407 1.343434 2.441287 12 H 3.441516 3.922665 3.497769 2.187188 1.090421 13 H 2.184026 3.393869 3.962165 3.470274 2.134009 14 H 4.874464 4.661230 3.486424 2.137654 2.702445 15 S 5.176414 4.340596 3.652517 4.036825 5.017359 16 O 5.421026 4.778828 3.858935 3.703627 4.614837 17 O 5.885159 4.826765 4.164922 4.877416 6.019736 18 H 4.916519 4.218307 2.772623 2.142634 3.452924 19 H 4.047251 2.706366 2.139127 3.487453 4.663940 6 7 8 9 10 6 C 0.000000 7 H 4.918131 0.000000 8 H 2.183575 5.560299 0.000000 9 H 3.442351 3.719553 2.493536 0.000000 10 C 4.217277 1.080273 4.572909 2.639298 0.000000 11 C 3.673618 2.705811 5.300822 4.654693 2.942771 12 H 2.130402 4.920922 4.305371 5.012477 4.655189 13 H 1.088501 6.000406 2.457683 4.305706 5.302937 14 H 4.043150 3.727913 5.932574 5.610246 4.022869 15 S 5.490639 3.470742 5.938212 4.535342 3.413700 16 O 5.355944 3.671525 6.298273 5.252488 3.836719 17 O 6.433084 3.474437 6.589782 4.739361 3.494182 18 H 4.600326 2.096168 5.999442 4.921456 2.704967 19 H 4.879763 1.797456 4.768916 2.443846 1.080269 11 12 13 14 15 11 C 0.000000 12 H 2.637657 0.000000 13 H 4.572042 2.494375 0.000000 14 H 1.080463 2.438785 4.764469 0.000000 15 S 4.096544 5.643115 6.405167 4.817062 0.000000 16 O 3.419896 4.992917 6.212911 3.887665 1.407167 17 O 4.925925 6.739597 7.409880 5.762422 1.407773 18 H 1.080693 3.718323 5.560382 1.799468 3.828004 19 H 4.022402 5.612268 5.937515 5.102634 3.719013 16 17 18 19 16 O 0.000000 17 O 2.619937 0.000000 18 H 3.214149 4.430421 0.000000 19 H 4.459987 3.439726 3.725702 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5553592 0.5534455 0.5072514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2506856471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000409 -0.000023 0.000331 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.132481841819E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.73D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.87D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.96D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=9.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015933 -0.000029911 -0.000008666 2 6 0.000007237 -0.000003096 0.000031924 3 6 0.000055261 -0.000006105 0.000088949 4 6 0.000073508 -0.000003237 0.000039316 5 6 0.000068854 -0.000032695 0.000014908 6 6 0.000021326 -0.000038732 -0.000005437 7 1 0.000019570 0.000000277 0.000013455 8 1 -0.000007860 0.000000110 -0.000001226 9 1 -0.000001722 0.000002022 0.000002878 10 6 0.000139542 0.000029626 0.000144787 11 6 0.000082076 0.000014347 0.000017622 12 1 0.000007743 -0.000004744 0.000001645 13 1 0.000000164 -0.000005044 -0.000001352 14 1 0.000007142 -0.000000038 -0.000000625 15 16 -0.000342597 0.000092055 -0.000197644 16 8 -0.000347544 0.000032864 0.000006119 17 8 0.000213487 -0.000054141 -0.000164081 18 1 0.000007932 0.000002848 0.000002036 19 1 0.000011814 0.000003592 0.000015391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347544 RMS 0.000087896 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044966338 at pt 285 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 11.85087 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719571 -1.207940 -0.548358 2 6 0 1.625800 -1.547639 0.160417 3 6 0 0.826810 -0.550127 0.893523 4 6 0 1.229628 0.874588 0.754544 5 6 0 2.456852 1.154645 -0.010783 6 6 0 3.155657 0.181359 -0.625775 7 1 0 -0.822415 -0.264950 2.230692 8 1 0 3.314143 -1.948241 -1.081571 9 1 0 1.291817 -2.582695 0.232118 10 6 0 -0.211958 -0.941472 1.650481 11 6 0 0.519140 1.885334 1.282145 12 1 0 2.768564 2.198398 -0.059755 13 1 0 4.059659 0.390917 -1.194728 14 1 0 0.797683 2.924314 1.180663 15 16 0 -2.330050 -0.091541 -0.923209 16 8 0 -2.101017 1.295623 -0.866373 17 8 0 -3.146823 -1.030452 -0.265244 18 1 0 -0.397624 1.751009 1.838365 19 1 0 -0.516695 -1.972224 1.758564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525297 1.487074 0.000000 5 C 2.437174 2.832366 2.526075 1.473173 0.000000 6 C 1.458189 2.438851 2.875216 2.468894 1.346785 7 H 4.599784 3.453272 2.142262 2.772804 4.218181 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130158 1.089966 2.187469 3.497085 3.922247 10 C 3.674202 2.442351 1.343568 2.485749 3.778367 11 C 4.214379 3.777337 2.485389 1.343415 2.441372 12 H 3.441551 3.922650 3.497647 2.187208 1.090404 13 H 2.184027 3.393831 3.962028 3.470256 2.134009 14 H 4.874289 4.661013 3.486407 2.137646 2.702612 15 S 5.185126 4.352380 3.671047 4.052107 5.029904 16 O 5.441234 4.798708 3.882808 3.727980 4.639621 17 O 5.875904 4.819399 4.166920 4.880827 6.020015 18 H 4.916171 4.217919 2.772579 2.142599 3.452975 19 H 4.047151 2.706405 2.139080 3.487411 4.663677 6 7 8 9 10 6 C 0.000000 7 H 4.917688 0.000000 8 H 2.183590 5.560186 0.000000 9 H 3.442365 3.719706 2.493614 0.000000 10 C 4.216980 1.080271 4.572863 2.639451 0.000000 11 C 3.673543 2.706147 5.300518 4.654339 2.942960 12 H 2.130415 4.920301 4.305390 5.012467 4.654804 13 H 1.088504 5.999859 2.457694 4.305718 5.302564 14 H 4.043150 3.728093 5.932290 5.609906 4.022984 15 S 5.500538 3.500018 5.943848 4.545167 3.439852 16 O 5.378856 3.696217 6.316084 5.268714 3.861048 17 O 6.428042 3.495506 6.576687 4.728462 3.505903 18 H 4.600174 2.097250 5.998975 4.920898 2.705408 19 H 4.879463 1.797541 4.768884 2.444059 1.080276 11 12 13 14 15 11 C 0.000000 12 H 2.637919 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080446 2.439255 4.764564 0.000000 15 S 4.109684 5.655550 6.413647 4.827460 0.000000 16 O 3.439347 5.017814 6.235402 3.904542 1.407093 17 O 4.933103 6.742367 7.403892 5.769744 1.407690 18 H 1.080685 3.718570 5.560295 1.799437 3.841296 19 H 4.022522 5.611889 5.937119 5.102709 3.743946 16 17 18 19 16 O 0.000000 17 O 2.620246 0.000000 18 H 3.228705 4.440698 0.000000 19 H 4.480981 3.449683 3.725992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5483687 0.5511857 0.5055233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0045435631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pth115\Desktop\Transition States\Exercise 3\pth115-ex3-exo-IRC-pm6.chk" B after Tr= 0.000400 -0.000027 0.000319 Rot= 1.000000 0.000076 -0.000050 0.000042 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) = -0.132878830818E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.68D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-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 6 -0.000014603 -0.000029498 -0.000005744 2 6 0.000006412 -0.000003674 0.000030958 3 6 0.000049625 -0.000005966 0.000082510 4 6 0.000066923 -0.000003148 0.000034240 5 6 0.000063843 -0.000031604 0.000012670 6 6 0.000020385 -0.000038052 -0.000004099 7 1 0.000018338 0.000000244 0.000012018 8 1 -0.000007261 -0.000000050 -0.000000773 9 1 -0.000001622 0.000001913 0.000002849 10 6 0.000129595 0.000028827 0.000132125 11 6 0.000074237 0.000013304 0.000010833 12 1 0.000007159 -0.000004585 0.000001361 13 1 0.000000221 -0.000004946 -0.000001079 14 1 0.000006421 -0.000000216 -0.000001142 15 16 -0.000314654 0.000091882 -0.000169730 16 8 -0.000335857 0.000021257 0.000013831 17 8 0.000212604 -0.000042015 -0.000166313 18 1 0.000007183 0.000002712 0.000001318 19 1 0.000011052 0.000003615 0.000014168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335857 RMS 0.000082772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.049062859 at pt 381 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 = 0.26933 NET REACTION COORDINATE UP TO THIS POINT = 12.12020 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001428 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.12020 2 -0.00952 -11.85087 3 -0.00948 -11.58154 4 -0.00943 -11.31220 5 -0.00939 -11.04286 6 -0.00934 -10.77352 7 -0.00928 -10.50418 8 -0.00923 -10.23484 9 -0.00917 -9.96550 10 -0.00911 -9.69617 11 -0.00904 -9.42683 12 -0.00897 -9.15750 13 -0.00890 -8.88816 14 -0.00882 -8.61882 15 -0.00874 -8.34948 16 -0.00865 -8.08013 17 -0.00856 -7.81078 18 -0.00846 -7.54143 19 -0.00835 -7.27207 20 -0.00824 -7.00271 21 -0.00811 -6.73335 22 -0.00798 -6.46399 23 -0.00784 -6.19463 24 -0.00769 -5.92528 25 -0.00753 -5.65592 26 -0.00735 -5.38656 27 -0.00716 -5.11721 28 -0.00696 -4.84785 29 -0.00674 -4.57850 30 -0.00650 -4.30915 31 -0.00624 -4.03980 32 -0.00596 -3.77045 33 -0.00565 -3.50110 34 -0.00532 -3.23176 35 -0.00495 -2.96242 36 -0.00456 -2.69308 37 -0.00412 -2.42375 38 -0.00366 -2.15442 39 -0.00316 -1.88509 40 -0.00263 -1.61577 41 -0.00208 -1.34644 42 -0.00153 -1.07713 43 -0.00099 -0.80781 44 -0.00051 -0.53852 45 -0.00015 -0.26926 46 0.00000 0.00000 47 -0.00019 0.26923 48 -0.00090 0.53845 49 -0.00235 0.80773 50 -0.00475 1.07703 51 -0.00824 1.34635 52 -0.01281 1.61568 53 -0.01828 1.88502 54 -0.02439 2.15436 55 -0.03083 2.42369 56 -0.03727 2.69302 57 -0.04340 2.96232 58 -0.04892 3.23153 59 -0.05361 3.50054 60 -0.05736 3.76910 61 -0.06025 4.03725 62 -0.06249 4.30551 63 -0.06422 4.57382 64 -0.06559 4.84216 65 -0.06671 5.11080 66 -0.06764 5.37971 67 -0.06843 5.64871 68 -0.06909 5.91771 69 -0.06965 6.18665 70 -0.07012 6.45556 71 -0.07054 6.72448 72 -0.07090 6.99347 73 -0.07124 7.26257 74 -0.07154 7.53174 75 -0.07182 7.80096 76 -0.07208 8.07022 77 -0.07232 8.33949 78 -0.07255 8.60878 79 -0.07277 8.87808 80 -0.07297 9.14738 81 -0.07317 9.41670 82 -0.07335 9.68602 83 -0.07352 9.95535 84 -0.07369 10.22469 85 -0.07384 10.49404 86 -0.07399 10.76339 87 -0.07413 11.03274 88 -0.07426 11.30210 89 -0.07438 11.57145 90 -0.07449 11.84081 91 -0.07460 12.11017 92 -0.07469 12.37953 93 -0.07478 12.64889 94 -0.07486 12.91825 95 -0.07493 13.18760 96 -0.07500 13.45696 97 -0.07505 13.72632 98 -0.07510 13.99568 99 -0.07514 14.26504 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719571 -1.207940 -0.548358 2 6 0 1.625800 -1.547639 0.160417 3 6 0 0.826810 -0.550127 0.893523 4 6 0 1.229628 0.874588 0.754544 5 6 0 2.456852 1.154645 -0.010783 6 6 0 3.155657 0.181359 -0.625775 7 1 0 -0.822415 -0.264950 2.230692 8 1 0 3.314143 -1.948241 -1.081571 9 1 0 1.291817 -2.582695 0.232118 10 6 0 -0.211958 -0.941472 1.650481 11 6 0 0.519140 1.885334 1.282145 12 1 0 2.768564 2.198398 -0.059755 13 1 0 4.059659 0.390917 -1.194728 14 1 0 0.797683 2.924314 1.180663 15 16 0 -2.330050 -0.091541 -0.923209 16 8 0 -2.101017 1.295623 -0.866373 17 8 0 -3.146823 -1.030452 -0.265244 18 1 0 -0.397624 1.751009 1.838365 19 1 0 -0.516695 -1.972224 1.758564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525297 1.487074 0.000000 5 C 2.437174 2.832366 2.526075 1.473173 0.000000 6 C 1.458189 2.438851 2.875216 2.468894 1.346785 7 H 4.599784 3.453272 2.142262 2.772804 4.218181 8 H 1.088980 2.133898 3.470237 3.960415 3.392556 9 H 2.130158 1.089966 2.187469 3.497085 3.922247 10 C 3.674202 2.442351 1.343568 2.485749 3.778367 11 C 4.214379 3.777337 2.485389 1.343415 2.441372 12 H 3.441551 3.922650 3.497647 2.187208 1.090404 13 H 2.184027 3.393831 3.962028 3.470256 2.134009 14 H 4.874289 4.661013 3.486407 2.137646 2.702612 15 S 5.185126 4.352380 3.671047 4.052107 5.029904 16 O 5.441234 4.798708 3.882808 3.727980 4.639621 17 O 5.875904 4.819399 4.166920 4.880827 6.020015 18 H 4.916171 4.217919 2.772579 2.142599 3.452975 19 H 4.047151 2.706405 2.139080 3.487411 4.663677 6 7 8 9 10 6 C 0.000000 7 H 4.917688 0.000000 8 H 2.183590 5.560186 0.000000 9 H 3.442365 3.719706 2.493614 0.000000 10 C 4.216980 1.080271 4.572863 2.639451 0.000000 11 C 3.673543 2.706147 5.300518 4.654339 2.942960 12 H 2.130415 4.920301 4.305390 5.012467 4.654804 13 H 1.088504 5.999859 2.457694 4.305718 5.302564 14 H 4.043150 3.728093 5.932290 5.609906 4.022984 15 S 5.500538 3.500018 5.943848 4.545167 3.439852 16 O 5.378856 3.696217 6.316084 5.268714 3.861048 17 O 6.428042 3.495506 6.576687 4.728462 3.505903 18 H 4.600174 2.097250 5.998975 4.920898 2.705408 19 H 4.879463 1.797541 4.768884 2.444059 1.080276 11 12 13 14 15 11 C 0.000000 12 H 2.637919 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080446 2.439255 4.764564 0.000000 15 S 4.109684 5.655550 6.413647 4.827460 0.000000 16 O 3.439347 5.017814 6.235402 3.904542 1.407093 17 O 4.933103 6.742367 7.403892 5.769744 1.407690 18 H 1.080685 3.718570 5.560295 1.799437 3.841296 19 H 4.022522 5.611889 5.937119 5.102709 3.743946 16 17 18 19 16 O 0.000000 17 O 2.620246 0.000000 18 H 3.228705 4.440698 0.000000 19 H 4.480981 3.449683 3.725992 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5483687 0.5511857 0.5055233 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12093 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54388 -0.52773 -0.52335 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44265 -0.42634 Alpha occ. eigenvalues -- -0.39980 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03924 Alpha virt. eigenvalues -- 0.09441 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21171 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21964 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123545 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188105 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930922 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968045 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149595 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155878 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838018 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854832 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847516 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.389889 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849364 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851861 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842799 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854291 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.570568 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576588 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840985 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837127 Mulliken charges: 1 1 C -0.123545 2 C -0.188105 3 C 0.069078 4 C 0.031955 5 C -0.149595 6 C -0.155878 7 H 0.161982 8 H 0.145168 9 H 0.152484 10 C -0.389889 11 C -0.330070 12 H 0.150636 13 H 0.148139 14 H 0.157201 15 S 1.145709 16 O -0.570568 17 O -0.576588 18 H 0.159015 19 H 0.162873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021623 2 C -0.035621 3 C 0.069078 4 C 0.031955 5 C 0.001041 6 C -0.007739 10 C -0.065034 11 C -0.013855 15 S 1.145709 16 O -0.570568 17 O -0.576588 APT charges: 1 1 C -0.123545 2 C -0.188105 3 C 0.069078 4 C 0.031955 5 C -0.149595 6 C -0.155878 7 H 0.161982 8 H 0.145168 9 H 0.152484 10 C -0.389889 11 C -0.330070 12 H 0.150636 13 H 0.148139 14 H 0.157201 15 S 1.145709 16 O -0.570568 17 O -0.576588 18 H 0.159015 19 H 0.162873 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021623 2 C -0.035621 3 C 0.069078 4 C 0.031955 5 C 0.001041 6 C -0.007739 10 C -0.065034 11 C -0.013855 15 S 1.145709 16 O -0.570568 17 O -0.576588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1780 Y= 0.1599 Z= -1.4948 Tot= 1.9099 N-N= 3.220045435631D+02 E-N=-5.727452228042D+02 KE=-3.406285571719D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.212 13.822 114.584 -39.645 -1.400 43.582 This type of calculation cannot be archived. I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 1 hours 27 minutes 17.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 13:19:46 2018.