Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12784. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\TS_IRC_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.71888 -1.13939 -0.45118 C -1.56577 -1.55526 0.12451 C -0.58468 -0.60654 0.64626 C -0.8853 0.81538 0.51382 C -2.1303 1.19748 -0.14331 C -3.01057 0.27183 -0.59286 H 1.24727 -0.46943 1.78902 H -3.45805 -1.84863 -0.82406 H -1.33727 -2.61444 0.23587 C 0.63151 -1.04469 1.10545 C 0.04299 1.76551 0.85121 H -2.32761 2.26502 -0.24784 H -3.94755 0.55335 -1.06809 H -0.06639 2.80503 0.56479 H 0.8673 1.59243 1.53343 H 0.88926 -2.09598 1.12517 O 1.45944 1.18657 -0.55391 O 3.25494 -0.6513 -0.16747 S 1.984 -0.16847 -0.6038 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718877 -1.139385 -0.451175 2 6 0 -1.565769 -1.555261 0.124508 3 6 0 -0.584676 -0.606536 0.646255 4 6 0 -0.885304 0.815381 0.513821 5 6 0 -2.130304 1.197480 -0.143305 6 6 0 -3.010574 0.271834 -0.592858 7 1 0 1.247265 -0.469431 1.789018 8 1 0 -3.458050 -1.848634 -0.824059 9 1 0 -1.337268 -2.614441 0.235870 10 6 0 0.631511 -1.044693 1.105450 11 6 0 0.042994 1.765512 0.851210 12 1 0 -2.327609 2.265018 -0.247838 13 1 0 -3.947554 0.553346 -1.068086 14 1 0 -0.066390 2.805025 0.564793 15 1 0 0.867304 1.592428 1.533432 16 1 0 0.889264 -2.095982 1.125174 17 8 0 1.459443 1.186572 -0.553912 18 8 0 3.254943 -0.651295 -0.167465 19 16 0 1.983997 -0.168472 -0.603795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354261 0.000000 3 C 2.458271 1.461110 0.000000 4 C 2.848564 2.496906 1.459371 0.000000 5 C 2.429432 2.822766 2.503367 1.458711 0.000000 6 C 1.447999 2.437284 2.862152 2.457021 1.354176 7 H 4.604084 3.444239 2.163496 2.797270 4.233254 8 H 1.090162 2.136954 3.458455 3.937756 3.391924 9 H 2.134635 1.089255 2.183230 3.470621 3.911959 10 C 3.695558 2.459871 1.371843 2.471968 3.770192 11 C 4.214566 3.760817 2.462232 1.370517 2.456612 12 H 3.432841 3.913256 3.476067 2.182158 1.090639 13 H 2.180726 3.397264 3.948828 3.456655 2.138347 14 H 4.860684 4.631855 3.451667 2.152185 2.710230 15 H 4.925664 4.220528 2.780427 2.171415 3.457323 16 H 4.051992 2.705716 2.149491 3.463940 4.644752 17 O 4.783199 4.138817 2.972215 2.603013 3.613170 18 O 6.000437 4.913417 3.925152 4.444877 5.693807 19 S 4.804476 3.880006 2.890088 3.232634 4.359512 6 7 8 9 10 6 C 0.000000 7 H 4.934775 0.000000 8 H 2.179466 5.556110 0.000000 9 H 3.437634 3.700425 2.491511 0.000000 10 C 4.228744 1.085055 4.592803 2.663901 0.000000 11 C 3.693330 2.706422 5.303384 4.633331 2.882402 12 H 2.135009 4.940214 4.304888 5.002386 4.641332 13 H 1.087668 6.016250 2.463467 4.306828 5.314680 14 H 4.052830 3.734498 5.923581 5.576193 3.949646 15 H 4.615519 2.112098 6.008940 4.923571 2.682009 16 H 4.875133 1.792909 4.770726 2.452979 1.082605 17 O 4.562819 2.876923 5.785084 4.784668 2.901292 18 O 6.347427 2.809212 6.850475 5.010491 2.942358 19 S 5.013953 2.521687 5.699766 4.209347 2.349149 11 12 13 14 15 11 C 0.000000 12 H 2.660295 0.000000 13 H 4.591026 2.495366 0.000000 14 H 1.083784 2.462740 4.774912 0.000000 15 H 1.083915 3.719243 5.570498 1.811198 0.000000 16 H 3.962621 5.590327 5.934993 5.024656 3.711001 17 O 2.077467 3.949492 5.468178 2.489791 2.207341 18 O 4.146718 6.298907 7.357869 4.849083 3.691634 19 S 3.102390 4.963721 5.993320 3.796231 2.985885 16 17 18 19 16 H 0.000000 17 O 3.730897 0.000000 18 O 3.058508 2.598253 0.000000 19 S 2.811240 1.453888 1.427868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113826 0.6908409 0.5919270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3151108634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777059835E-02 A.U. after 21 cycles NFock= 20 Conv=0.69D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.27D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.16875 -1.10168 -1.08058 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77590 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44368 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13865 0.14012 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055113 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795505 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142546 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069783 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221135 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.821417 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839417 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543443 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089186 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856678 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.845515 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852229 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852408 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823313 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638768 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633178 19 S 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.801854 Mulliken charges: 1 1 C -0.055113 2 C -0.259785 3 C 0.204495 4 C -0.142546 5 C -0.069783 6 C -0.221135 7 H 0.178583 8 H 0.141273 9 H 0.160583 10 C -0.543443 11 C -0.089186 12 H 0.143322 13 H 0.154485 14 H 0.147771 15 H 0.147592 16 H 0.176687 17 O -0.638768 18 O -0.633178 19 S 1.198146 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086160 2 C -0.099202 3 C 0.204495 4 C -0.142546 5 C 0.073539 6 C -0.066650 10 C -0.188173 11 C 0.206178 17 O -0.638768 18 O -0.633178 19 S 1.198146 APT charges: 1 1 C -0.055113 2 C -0.259785 3 C 0.204495 4 C -0.142546 5 C -0.069783 6 C -0.221135 7 H 0.178583 8 H 0.141273 9 H 0.160583 10 C -0.543443 11 C -0.089186 12 H 0.143322 13 H 0.154485 14 H 0.147771 15 H 0.147592 16 H 0.176687 17 O -0.638768 18 O -0.633178 19 S 1.198146 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086160 2 C -0.099202 3 C 0.204495 4 C -0.142546 5 C 0.073539 6 C -0.066650 10 C -0.188173 11 C 0.206178 17 O -0.638768 18 O -0.633178 19 S 1.198146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8201 Y= 0.5586 Z= -0.3805 Tot= 2.9000 N-N= 3.373151108634D+02 E-N=-6.031468599357D+02 KE=-3.430477747171D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.258 -14.941 106.599 18.813 -1.834 37.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003929 -0.000003165 0.000002499 2 6 -0.000004595 0.000000095 -0.000005472 3 6 -0.000001583 -0.000002113 -0.000005173 4 6 -0.000018198 -0.000008765 -0.000000805 5 6 -0.000005517 -0.000002091 -0.000001222 6 6 0.000003526 0.000002764 0.000001454 7 1 0.000000172 0.000008481 -0.000000281 8 1 0.000000521 -0.000000023 0.000000320 9 1 -0.000000973 -0.000000009 0.000000586 10 6 -0.000005672 -0.000009175 0.000007890 11 6 0.000023649 0.000019106 -0.000003223 12 1 0.000000177 -0.000000198 -0.000000895 13 1 0.000000206 0.000000462 -0.000000665 14 1 -0.000001860 0.000002324 0.000005198 15 1 0.000000387 -0.000001265 -0.000001051 16 1 0.000009943 0.000004720 -0.000006200 17 8 -0.000020044 0.000034048 0.000010527 18 8 0.000001919 -0.000000696 -0.000000352 19 16 0.000014014 -0.000044500 -0.000003134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044500 RMS 0.000010116 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2694 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 -2.766087 -1.139531 -0.433648 2 6 0 -1.614261 -1.555115 0.141482 3 6 0 -0.632062 -0.606739 0.667564 4 6 0 -0.934139 0.819642 0.535360 5 6 0 -2.180667 1.198986 -0.125737 6 6 0 -3.058490 0.273446 -0.575631 7 1 0 1.201757 -0.465336 1.803696 8 1 0 -3.505786 -1.847789 -0.807216 9 1 0 -1.385073 -2.614267 0.252581 10 6 0 0.573367 -1.047646 1.137910 11 6 0 -0.020937 1.772112 0.884986 12 1 0 -2.377849 2.266576 -0.230634 13 1 0 -3.995364 0.553112 -1.052330 14 1 0 -0.134559 2.813392 0.608136 15 1 0 0.820984 1.595581 1.544317 16 1 0 0.834121 -2.098015 1.157096 17 8 0 1.424315 1.184722 -0.548266 18 8 0 3.208414 -0.653026 -0.150274 19 16 0 1.942564 -0.165493 -0.591630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352844 0.000000 3 C 2.459797 1.463180 0.000000 4 C 2.851906 2.501434 1.463997 0.000000 5 C 2.430265 2.824410 2.507618 1.461090 0.000000 6 C 1.449884 2.437967 2.864928 2.458760 1.352628 7 H 4.604784 3.446814 2.161870 2.796765 4.234793 8 H 1.090109 2.136247 3.460271 3.940948 3.391636 9 H 2.133766 1.089346 2.183898 3.474915 3.913693 10 C 3.691909 2.456849 1.366998 2.474349 3.772116 11 C 4.213349 3.763232 2.465700 1.365055 2.452441 12 H 3.434168 3.914953 3.480010 2.182811 1.090702 13 H 2.181497 3.396978 3.951593 3.458742 2.137488 14 H 4.861672 4.635853 3.456636 2.149341 2.707662 15 H 4.925470 4.221995 2.780332 2.168071 3.457785 16 H 4.051007 2.705696 2.147845 3.467855 4.648099 17 O 4.793200 4.149145 2.986011 2.621037 3.629687 18 O 6.000972 4.914986 3.926864 4.449673 5.698486 19 S 4.810936 3.888381 2.899822 3.242841 4.368054 6 7 8 9 10 6 C 0.000000 7 H 4.935251 0.000000 8 H 2.180217 5.557787 0.000000 9 H 3.438771 3.703451 2.491602 0.000000 10 C 4.227516 1.085002 4.589470 2.659623 0.000000 11 C 3.688649 2.710200 5.302019 4.636931 2.892785 12 H 2.134212 4.941196 4.304961 5.004171 4.643991 13 H 1.087744 6.016992 2.462538 4.306820 5.313462 14 H 4.049938 3.737000 5.924104 5.581191 3.960990 15 H 4.614384 2.111787 6.008947 4.925250 2.685727 16 H 4.876330 1.794126 4.770318 2.451426 1.082421 17 O 4.574573 2.881658 5.793883 4.792321 2.924171 18 O 6.349281 2.807116 6.851242 5.010877 2.959497 19 S 5.020306 2.525131 5.706235 4.216914 2.375754 11 12 13 14 15 11 C 0.000000 12 H 2.654079 0.000000 13 H 4.586418 2.495495 0.000000 14 H 1.083430 2.456602 4.771983 0.000000 15 H 1.083841 3.719303 5.570146 1.809023 0.000000 16 H 3.972789 5.593943 5.935821 5.036032 3.713861 17 O 2.118487 3.965823 5.479593 2.533756 2.216239 18 O 4.169144 6.303719 7.359545 4.875112 3.691571 19 S 3.128904 4.971041 5.998969 3.824609 2.986903 16 17 18 19 16 H 0.000000 17 O 3.746058 0.000000 18 O 3.071560 2.592051 0.000000 19 S 2.832195 1.446909 1.426485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974298 0.6881828 0.5905072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9618385121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.090161 0.002145 0.034680 Rot= 1.000000 -0.000041 0.000020 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387118781794E-02 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-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=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074051 0.000005812 -0.000121437 2 6 0.000050845 -0.000053742 -0.000021561 3 6 -0.000389149 0.000070419 0.000130766 4 6 -0.000502924 -0.000080656 0.000208635 5 6 -0.000130347 0.000079474 0.000058360 6 6 -0.000086651 -0.000126936 -0.000124190 7 1 -0.000080759 -0.000053507 -0.000020000 8 1 0.000002103 -0.000001290 -0.000015322 9 1 -0.000001579 -0.000007285 -0.000015939 10 6 -0.000574559 -0.000337422 0.001390323 11 6 -0.000897988 0.000644827 0.001404306 12 1 -0.000022396 0.000002141 -0.000012674 13 1 0.000001419 -0.000011635 -0.000025540 14 1 -0.000209049 0.000052297 0.000271484 15 1 -0.000163932 0.000088430 -0.000073129 16 1 -0.000078275 -0.000028749 0.000150515 17 8 0.001241162 0.000201319 -0.001498227 18 8 0.000162223 -0.000419913 -0.000115369 19 16 0.001753907 -0.000023585 -0.001570999 ------------------------------------------------------------------- Cartesian Forces: Max 0.001753907 RMS 0.000528614 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 = 0.000003296 at pt 18 Maximum DWI gradient std dev = 0.071155835 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 -2.765938 -1.140638 -0.434741 2 6 0 -1.615104 -1.555838 0.140387 3 6 0 -0.632849 -0.607538 0.670621 4 6 0 -0.936416 0.822235 0.538870 5 6 0 -2.183761 1.199271 -0.125798 6 6 0 -3.059110 0.273497 -0.576877 7 1 0 1.201320 -0.462695 1.803175 8 1 0 -3.505570 -1.848308 -0.809408 9 1 0 -1.385065 -2.614953 0.250764 10 6 0 0.563106 -1.050833 1.152719 11 6 0 -0.036161 1.777256 0.900246 12 1 0 -2.381083 2.266818 -0.231320 13 1 0 -3.995474 0.551645 -1.055622 14 1 0 -0.157136 2.820714 0.635955 15 1 0 0.819877 1.598651 1.539709 16 1 0 0.825169 -2.100647 1.173610 17 8 0 1.436183 1.183210 -0.560827 18 8 0 3.209872 -0.656764 -0.151324 19 16 0 1.949408 -0.163963 -0.598243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351881 0.000000 3 C 2.460912 1.464666 0.000000 4 C 2.854459 2.504923 1.467570 0.000000 5 C 2.430957 2.825748 2.510810 1.462809 0.000000 6 C 1.451183 2.438460 2.866918 2.460048 1.351579 7 H 4.605107 3.448488 2.160517 2.796324 4.235781 8 H 1.090058 2.135770 3.461578 3.943374 3.391495 9 H 2.133150 1.089414 2.184450 3.478296 3.915101 10 C 3.689258 2.454474 1.363538 2.476642 3.773970 11 C 4.212835 3.765629 2.469009 1.361293 2.449289 12 H 3.435150 3.916324 3.483065 2.183363 1.090747 13 H 2.181989 3.396776 3.953589 3.460269 2.136890 14 H 4.862566 4.639555 3.461274 2.147236 2.704913 15 H 4.925467 4.223510 2.780827 2.165426 3.457638 16 H 4.050242 2.705420 2.146669 3.471212 4.650976 17 O 4.803539 4.159860 3.000689 2.639861 3.646026 18 O 6.002064 4.916688 3.929952 4.455953 5.704103 19 S 4.818207 3.897260 2.911156 3.254781 4.377751 6 7 8 9 10 6 C 0.000000 7 H 4.935371 0.000000 8 H 2.180700 5.558806 0.000000 9 H 3.439557 3.705615 2.491636 0.000000 10 C 4.226795 1.084581 4.586942 2.656193 0.000000 11 C 3.685296 2.713673 5.301361 4.640351 2.901887 12 H 2.133650 4.941965 4.304988 5.005611 4.646570 13 H 1.087815 6.017331 2.461788 4.306764 5.312754 14 H 4.047312 3.740131 5.924597 5.585934 3.971734 15 H 4.613298 2.112832 6.009107 4.927231 2.689880 16 H 4.877334 1.794639 4.769836 2.449753 1.082231 17 O 4.586447 2.890099 5.802828 4.800433 2.947787 18 O 6.351899 2.809272 6.852008 5.010951 2.976775 19 S 5.027632 2.532921 5.713002 4.224556 2.402965 11 12 13 14 15 11 C 0.000000 12 H 2.649296 0.000000 13 H 4.582980 2.495507 0.000000 14 H 1.083185 2.450491 4.768957 0.000000 15 H 1.083335 3.718755 5.569522 1.806866 0.000000 16 H 3.981802 5.597198 5.936558 5.047157 3.717372 17 O 2.157643 3.981746 5.490592 2.579220 2.228156 18 O 4.191298 6.309715 7.361727 4.904019 3.695749 19 S 3.155359 4.979607 6.005241 3.856044 2.992238 16 17 18 19 16 H 0.000000 17 O 3.763685 0.000000 18 O 3.086593 2.588275 0.000000 19 S 2.855542 1.442108 1.425258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829664 0.6852769 0.5889516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5787317995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000380 0.000095 0.000336 Rot= 1.000000 -0.000050 0.000036 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422814673715E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.51D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-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 -0.000042624 -0.000073725 -0.000188072 2 6 -0.000021845 -0.000079878 -0.000085059 3 6 -0.000353349 0.000026316 0.000338400 4 6 -0.000534922 0.000121073 0.000422912 5 6 -0.000333695 0.000067229 0.000063065 6 6 -0.000119436 -0.000100019 -0.000189045 7 1 -0.000065672 -0.000028163 -0.000001123 8 1 0.000004357 -0.000005132 -0.000028250 9 1 0.000000674 -0.000007741 -0.000023048 10 6 -0.001162075 -0.000414936 0.002058694 11 6 -0.001748028 0.000802955 0.002082997 12 1 -0.000038740 0.000001838 -0.000009160 13 1 0.000001111 -0.000018515 -0.000038996 14 1 -0.000285027 0.000046829 0.000369105 15 1 -0.000130782 0.000087544 -0.000063123 16 1 -0.000125233 -0.000038015 0.000224562 17 8 0.002051039 -0.000008794 -0.002297006 18 8 0.000259571 -0.000714473 -0.000192691 19 16 0.002644674 0.000335607 -0.002444159 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644674 RMS 0.000819298 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 = 0.000002065 at pt 14 Maximum DWI gradient std dev = 0.038970378 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.53843 # 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 -2.765817 -1.141697 -0.436047 2 6 0 -1.615907 -1.556420 0.139411 3 6 0 -0.634039 -0.608058 0.673766 4 6 0 -0.939111 0.824563 0.542496 5 6 0 -2.187004 1.199466 -0.125569 6 6 0 -3.059853 0.273355 -0.578218 7 1 0 1.199939 -0.460415 1.804038 8 1 0 -3.505078 -1.848960 -0.812073 9 1 0 -1.384898 -2.615475 0.248892 10 6 0 0.552991 -1.053572 1.167588 11 6 0 -0.050882 1.782087 0.915257 12 1 0 -2.384609 2.266940 -0.231681 13 1 0 -3.995569 0.550107 -1.059175 14 1 0 -0.180137 2.827603 0.664251 15 1 0 0.817615 1.602150 1.536607 16 1 0 0.815305 -2.103097 1.191316 17 8 0 1.447859 1.182192 -0.573381 18 8 0 3.211441 -0.660944 -0.152388 19 16 0 1.956558 -0.162472 -0.605025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351088 0.000000 3 C 2.461896 1.465943 0.000000 4 C 2.856673 2.507910 1.470614 0.000000 5 C 2.431557 2.826884 2.513520 1.464274 0.000000 6 C 1.452254 2.438862 2.868611 2.461174 1.350718 7 H 4.605361 3.449811 2.159349 2.796103 4.236740 8 H 1.090010 2.135385 3.462718 3.945474 3.391388 9 H 2.132628 1.089472 2.184955 3.481206 3.916296 10 C 3.686990 2.452371 1.360655 2.478810 3.775712 11 C 4.212530 3.767873 2.472081 1.358217 2.446586 12 H 3.435970 3.917485 3.485677 2.183864 1.090783 13 H 2.182379 3.396594 3.955289 3.461591 2.136398 14 H 4.863306 4.642903 3.465529 2.145468 2.702250 15 H 4.925550 4.225015 2.781513 2.163096 3.457270 16 H 4.049325 2.704838 2.145599 3.474210 4.653489 17 O 4.813979 4.170699 3.015738 2.659081 3.662385 18 O 6.003265 4.918364 3.933579 4.462811 5.710083 19 S 4.825792 3.906377 2.923191 3.267407 4.387922 6 7 8 9 10 6 C 0.000000 7 H 4.935523 0.000000 8 H 2.181086 5.559611 0.000000 9 H 3.440193 3.707310 2.491657 0.000000 10 C 4.226253 1.084179 4.584716 2.653104 0.000000 11 C 3.682479 2.717223 5.300909 4.643511 2.910205 12 H 2.133172 4.942833 4.304989 5.006830 4.649004 13 H 1.087876 6.017678 2.461130 4.306686 5.312217 14 H 4.044833 3.743633 5.924948 5.590266 3.981751 15 H 4.612260 2.114679 6.009337 4.929263 2.694264 16 H 4.878076 1.794930 4.769052 2.447772 1.082069 17 O 4.598422 2.900301 5.811750 4.808630 2.971599 18 O 6.354791 2.813175 6.852604 5.010743 2.993968 19 S 5.035380 2.542603 5.719841 4.232225 2.430271 11 12 13 14 15 11 C 0.000000 12 H 2.645152 0.000000 13 H 4.580034 2.495487 0.000000 14 H 1.082966 2.444735 4.765995 0.000000 15 H 1.082931 3.717933 5.568808 1.805062 0.000000 16 H 3.990130 5.600141 5.937062 5.057717 3.721301 17 O 2.195938 3.997655 5.501494 2.624783 2.241790 18 O 4.213195 6.316214 7.364095 4.933525 3.701986 19 S 3.181569 4.988703 6.011808 3.888069 2.999612 16 17 18 19 16 H 0.000000 17 O 3.782513 0.000000 18 O 3.102710 2.585460 0.000000 19 S 2.880161 1.438019 1.424108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685449 0.6822753 0.5873531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1888249894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000414 0.000092 0.000381 Rot= 1.000000 -0.000052 0.000043 -0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470478736554E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-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=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 -0.000030284 -0.000112527 -0.000254924 2 6 -0.000058096 -0.000074989 -0.000107048 3 6 -0.000396986 0.000034660 0.000456406 4 6 -0.000628103 0.000191664 0.000556653 5 6 -0.000472162 0.000048237 0.000110124 6 6 -0.000154311 -0.000113743 -0.000239044 7 1 -0.000072251 -0.000012256 0.000022615 8 1 0.000009207 -0.000008906 -0.000040769 9 1 0.000003136 -0.000006158 -0.000027196 10 6 -0.001455099 -0.000390178 0.002442247 11 6 -0.002115923 0.000856443 0.002420506 12 1 -0.000051472 0.000000192 -0.000003765 13 1 0.000001311 -0.000022848 -0.000050563 14 1 -0.000329299 0.000044332 0.000427439 15 1 -0.000128799 0.000088775 -0.000041825 16 1 -0.000151958 -0.000034620 0.000272820 17 8 0.002431875 0.000009931 -0.002716248 18 8 0.000340274 -0.000963355 -0.000238100 19 16 0.003258941 0.000465347 -0.002989328 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258941 RMS 0.000986224 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 = 0.000001379 at pt 14 Maximum DWI gradient std dev = 0.021754126 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 0.80768 # 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 -2.765705 -1.142737 -0.437624 2 6 0 -1.616683 -1.556856 0.138537 3 6 0 -0.635663 -0.608293 0.677041 4 6 0 -0.942290 0.826667 0.546304 5 6 0 -2.190495 1.199560 -0.124983 6 6 0 -3.060741 0.273010 -0.579678 7 1 0 1.197492 -0.458031 1.806271 8 1 0 -3.504254 -1.849783 -0.815318 9 1 0 -1.384565 -2.615823 0.246992 10 6 0 0.543018 -1.055670 1.182519 11 6 0 -0.065056 1.786533 0.929978 12 1 0 -2.388570 2.266927 -0.231571 13 1 0 -3.995657 0.548468 -1.063049 14 1 0 -0.203157 2.833940 0.692727 15 1 0 0.814227 1.605807 1.535096 16 1 0 0.804927 -2.105047 1.210056 17 8 0 1.459334 1.181657 -0.585849 18 8 0 3.213128 -0.665665 -0.153501 19 16 0 1.964060 -0.161017 -0.612002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350446 0.000000 3 C 2.462760 1.467024 0.000000 4 C 2.858585 2.510431 1.473168 0.000000 5 C 2.432070 2.827814 2.515767 1.465501 0.000000 6 C 1.453122 2.439168 2.870025 2.462155 1.350026 7 H 4.605520 3.450846 2.158285 2.795824 4.237429 8 H 1.089964 2.135080 3.463705 3.947285 3.391315 9 H 2.132189 1.089520 2.185400 3.483667 3.917275 10 C 3.685117 2.450591 1.358286 2.480746 3.777263 11 C 4.212418 3.769904 2.474826 1.355761 2.444376 12 H 3.436641 3.918432 3.487858 2.184300 1.090810 13 H 2.182685 3.396426 3.956712 3.462725 2.136001 14 H 4.863980 4.645887 3.469333 2.144038 2.699881 15 H 4.925650 4.226362 2.782207 2.161046 3.456770 16 H 4.048494 2.704231 2.144685 3.476821 4.655675 17 O 4.824493 4.181635 3.031142 2.678728 3.678855 18 O 6.004562 4.920019 3.937801 4.470378 5.716557 19 S 4.833721 3.915788 2.936025 3.280863 4.398715 6 7 8 9 10 6 C 0.000000 7 H 4.935557 0.000000 8 H 2.181394 5.560226 0.000000 9 H 3.440684 3.708697 2.491667 0.000000 10 C 4.225849 1.083778 4.582835 2.650446 0.000000 11 C 3.680210 2.720291 5.300655 4.646323 2.917473 12 H 2.132768 4.943484 4.304976 5.007824 4.651183 13 H 1.087930 6.017876 2.460580 4.306594 5.311817 14 H 4.042668 3.746847 5.925260 5.594133 3.990706 15 H 4.611290 2.116566 6.009561 4.931132 2.698392 16 H 4.878698 1.795061 4.768264 2.445866 1.081919 17 O 4.610505 2.911937 5.820609 4.816870 2.995395 18 O 6.358001 2.818973 6.852982 5.010219 3.011070 19 S 5.043615 2.554190 5.726755 4.239957 2.457655 11 12 13 14 15 11 C 0.000000 12 H 2.641722 0.000000 13 H 4.577618 2.495434 0.000000 14 H 1.082784 2.439644 4.763317 0.000000 15 H 1.082575 3.717002 5.568062 1.803598 0.000000 16 H 3.997463 5.602756 5.937487 5.067292 3.725073 17 O 2.233243 4.013688 5.512311 2.669957 2.257095 18 O 4.234819 6.323387 7.366680 4.963299 3.710212 19 S 3.207486 4.998503 6.018724 3.920320 3.008955 16 17 18 19 16 H 0.000000 17 O 3.802097 0.000000 18 O 3.119381 2.583664 0.000000 19 S 2.905639 1.434645 1.423047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542315 0.6791667 0.5857083 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7932012843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 0.000049 -0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524071617946E-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=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-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=7.37D-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=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016194 -0.000134830 -0.000314656 2 6 -0.000077422 -0.000057024 -0.000108395 3 6 -0.000441935 0.000057515 0.000535489 4 6 -0.000704071 0.000221401 0.000642827 5 6 -0.000571695 0.000025371 0.000167092 6 6 -0.000182597 -0.000132426 -0.000271482 7 1 -0.000079381 0.000001576 0.000045780 8 1 0.000015045 -0.000012148 -0.000052007 9 1 0.000005903 -0.000003577 -0.000028566 10 6 -0.001584716 -0.000299912 0.002594376 11 6 -0.002242685 0.000824136 0.002522333 12 1 -0.000061585 -0.000001765 0.000004242 13 1 0.000001263 -0.000025661 -0.000057869 14 1 -0.000341386 0.000033681 0.000445253 15 1 -0.000127689 0.000085476 -0.000015150 16 1 -0.000165566 -0.000025679 0.000297760 17 8 0.002578459 0.000054690 -0.002873896 18 8 0.000384332 -0.001149185 -0.000267662 19 16 0.003611919 0.000538361 -0.003265468 ------------------------------------------------------------------- Cartesian Forces: Max 0.003611919 RMS 0.001062860 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015067280 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.07694 # 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 -2.765558 -1.143777 -0.439491 2 6 0 -1.617438 -1.557157 0.137767 3 6 0 -0.637694 -0.608264 0.680500 4 6 0 -0.945940 0.828597 0.550321 5 6 0 -2.194274 1.199559 -0.124040 6 6 0 -3.061770 0.272481 -0.581247 7 1 0 1.194112 -0.455391 1.809678 8 1 0 -3.503055 -1.850778 -0.819194 9 1 0 -1.384067 -2.616004 0.245110 10 6 0 0.533176 -1.057096 1.197428 11 6 0 -0.078745 1.790581 0.944387 12 1 0 -2.393028 2.266794 -0.230905 13 1 0 -3.995768 0.546713 -1.067189 14 1 0 -0.225809 2.839624 0.720887 15 1 0 0.809830 1.609460 1.535089 16 1 0 0.794250 -2.106408 1.229494 17 8 0 1.470672 1.181493 -0.598201 18 8 0 3.214890 -0.670918 -0.154676 19 16 0 1.971890 -0.159562 -0.619135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349922 0.000000 3 C 2.463526 1.467943 0.000000 4 C 2.860245 2.512555 1.475307 0.000000 5 C 2.432509 2.828563 2.517628 1.466531 0.000000 6 C 1.453831 2.439396 2.871212 2.463016 1.349467 7 H 4.605608 3.451665 2.157297 2.795430 4.237840 8 H 1.089920 2.134839 3.464565 3.948855 3.391269 9 H 2.131818 1.089560 2.185785 3.485740 3.918065 10 C 3.683567 2.449098 1.356319 2.482412 3.778592 11 C 4.212427 3.771679 2.477199 1.353782 2.442602 12 H 3.437191 3.919191 3.489672 2.184671 1.090831 13 H 2.182929 3.396269 3.957909 3.463705 2.135678 14 H 4.864596 4.648478 3.472638 2.142875 2.697882 15 H 4.925717 4.227482 2.782795 2.159223 3.456207 16 H 4.047766 2.703662 2.143898 3.479051 4.657548 17 O 4.835051 4.192645 3.046886 2.698824 3.695535 18 O 6.005870 4.921619 3.942569 4.478624 5.723519 19 S 4.841938 3.925487 2.949630 3.295121 4.410131 6 7 8 9 10 6 C 0.000000 7 H 4.935469 0.000000 8 H 2.181646 5.560706 0.000000 9 H 3.441061 3.709869 2.491671 0.000000 10 C 4.225529 1.083391 4.581250 2.648192 0.000000 11 C 3.678399 2.722734 5.300529 4.648746 2.923652 12 H 2.132425 4.943869 4.304955 5.008623 4.653069 13 H 1.087978 6.017926 2.460128 4.306494 5.311500 14 H 4.040847 3.749502 5.925543 5.597482 3.998447 15 H 4.610388 2.118179 6.009732 4.932725 2.702051 16 H 4.879220 1.795093 4.767526 2.444129 1.081778 17 O 4.622728 2.924680 5.829362 4.825110 3.019017 18 O 6.361479 2.826425 6.853060 5.009350 3.028020 19 S 5.052309 2.567408 5.733695 4.247761 2.485029 11 12 13 14 15 11 C 0.000000 12 H 2.638938 0.000000 13 H 4.575665 2.495361 0.000000 14 H 1.082623 2.435340 4.761013 0.000000 15 H 1.082266 3.716063 5.567321 1.802436 0.000000 16 H 4.003739 5.605034 5.937852 5.075671 3.728446 17 O 2.269639 4.030007 5.523120 2.714303 2.273938 18 O 4.256166 6.331248 7.369457 4.992887 3.720180 19 S 3.233074 5.009036 6.025987 3.952299 3.020018 16 17 18 19 16 H 0.000000 17 O 3.822082 0.000000 18 O 3.136248 2.582719 0.000000 19 S 2.931633 1.431813 1.422060 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401112 0.6759646 0.5840251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3948979646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000461 0.000092 0.000452 Rot= 1.000000 -0.000055 0.000055 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579619450230E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-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=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-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=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001232 -0.000146722 -0.000365867 2 6 -0.000085660 -0.000035454 -0.000097340 3 6 -0.000483335 0.000085030 0.000588041 4 6 -0.000763033 0.000226825 0.000694853 5 6 -0.000641798 0.000004004 0.000223661 6 6 -0.000203805 -0.000150677 -0.000289195 7 1 -0.000085396 0.000013496 0.000064445 8 1 0.000021238 -0.000014661 -0.000061734 9 1 0.000008461 -0.000000834 -0.000027852 10 6 -0.001605915 -0.000182484 0.002592686 11 6 -0.002223126 0.000747675 0.002478397 12 1 -0.000069671 -0.000003591 0.000013392 13 1 0.000000839 -0.000027452 -0.000061505 14 1 -0.000331759 0.000021993 0.000434323 15 1 -0.000126725 0.000078801 0.000011180 16 1 -0.000168379 -0.000014204 0.000304143 17 8 0.002585239 0.000102395 -0.002863502 18 8 0.000397998 -0.001277647 -0.000287190 19 16 0.003773595 0.000573506 -0.003350936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773595 RMS 0.001080109 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011750511 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34621 # 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 -2.765339 -1.144833 -0.441668 2 6 0 -1.618173 -1.557338 0.137106 3 6 0 -0.640121 -0.607991 0.684188 4 6 0 -0.950060 0.830394 0.554572 5 6 0 -2.198372 1.199473 -0.122738 6 6 0 -3.062936 0.271784 -0.582913 7 1 0 1.189914 -0.452386 1.814083 8 1 0 -3.501437 -1.851941 -0.823752 9 1 0 -1.383409 -2.616029 0.243290 10 6 0 0.523470 -1.057842 1.212236 11 6 0 -0.092002 1.794238 0.958459 12 1 0 -2.398041 2.266551 -0.229614 13 1 0 -3.995930 0.544826 -1.071540 14 1 0 -0.247797 2.844630 0.748315 15 1 0 0.804517 1.612995 1.536498 16 1 0 0.783480 -2.107117 1.249310 17 8 0 1.481938 1.181627 -0.610409 18 8 0 3.216688 -0.676688 -0.155930 19 16 0 1.980023 -0.158090 -0.626394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349492 0.000000 3 C 2.464204 1.468723 0.000000 4 C 2.861687 2.514343 1.477096 0.000000 5 C 2.432887 2.829163 2.519168 1.467397 0.000000 6 C 1.454413 2.439560 2.872209 2.463770 1.349014 7 H 4.605640 3.452322 2.156363 2.794884 4.237971 8 H 1.089877 2.134648 3.465318 3.950219 3.391243 9 H 2.131505 1.089594 2.186112 3.487480 3.918698 10 C 3.682286 2.447864 1.354675 2.483797 3.779690 11 C 4.212508 3.773180 2.479186 1.352177 2.441215 12 H 3.437647 3.919796 3.491176 2.184982 1.090845 13 H 2.183126 3.396122 3.958917 3.464551 2.135416 14 H 4.865172 4.650682 3.475431 2.141929 2.696298 15 H 4.925711 4.228326 2.783198 2.157587 3.455634 16 H 4.047161 2.703183 2.143218 3.480918 4.659131 17 O 4.845642 4.203736 3.062980 2.719404 3.712523 18 O 6.007117 4.923139 3.947847 4.487527 5.730965 19 S 4.850386 3.935460 2.963982 3.310161 4.422175 6 7 8 9 10 6 C 0.000000 7 H 4.935255 0.000000 8 H 2.181856 5.561088 0.000000 9 H 3.441349 3.710894 2.491676 0.000000 10 C 4.225254 1.083025 4.579926 2.646317 0.000000 11 C 3.676975 2.724467 5.300486 4.650769 2.928749 12 H 2.132135 4.943959 4.304934 5.009261 4.654648 13 H 1.088019 6.017826 2.459759 4.306395 5.311229 14 H 4.039395 3.751425 5.925821 5.600309 4.004918 15 H 4.609549 2.119288 6.009809 4.933969 2.705088 16 H 4.879665 1.795074 4.766888 2.442638 1.081646 17 O 4.635132 2.938271 5.837986 4.833343 3.042354 18 O 6.365186 2.835326 6.852767 5.008125 3.044763 19 S 5.061434 2.582016 5.740600 4.255642 2.512302 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.574121 2.495280 0.000000 14 H 1.082477 2.431887 4.759146 0.000000 15 H 1.082000 3.715194 5.566609 1.801533 0.000000 16 H 4.008944 5.606983 5.938174 5.082748 3.731240 17 O 2.305196 4.046764 5.534003 2.757480 2.292202 18 O 4.277239 6.339816 7.372401 5.021952 3.731693 19 S 3.258318 5.020335 6.033594 3.983634 3.032599 16 17 18 19 16 H 0.000000 17 O 3.842165 0.000000 18 O 3.152986 2.582488 0.000000 19 S 2.957817 1.429401 1.421133 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262372 0.6726808 0.5823075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9959785652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 0.000059 -0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634604102783E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-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 0.000021865 -0.000152322 -0.000407299 2 6 -0.000087364 -0.000015346 -0.000079665 3 6 -0.000516597 0.000110535 0.000622196 4 6 -0.000804182 0.000220199 0.000722556 5 6 -0.000689524 -0.000013887 0.000273734 6 6 -0.000217843 -0.000165214 -0.000294835 7 1 -0.000089124 0.000023650 0.000077721 8 1 0.000027333 -0.000016364 -0.000069764 9 1 0.000010564 0.000001642 -0.000025707 10 6 -0.001559301 -0.000062318 0.002491797 11 6 -0.002122089 0.000654163 0.002347885 12 1 -0.000076004 -0.000005140 0.000022555 13 1 0.000000106 -0.000028512 -0.000062206 14 1 -0.000308926 0.000012116 0.000404759 15 1 -0.000124493 0.000070078 0.000034178 16 1 -0.000163044 -0.000002380 0.000296528 17 8 0.002514240 0.000141619 -0.002749030 18 8 0.000388654 -0.001355566 -0.000299829 19 16 0.003795728 0.000583045 -0.003305574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003795728 RMS 0.001059351 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= -0.0000082596 Current lowest Hessian eigenvalue = 0.0000446089 Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009888468 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61548 # 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 -2.765013 -1.145915 -0.444168 2 6 0 -1.618893 -1.557416 0.136561 3 6 0 -0.642932 -0.607496 0.688143 4 6 0 -0.954646 0.832091 0.559076 5 6 0 -2.202816 1.199313 -0.121077 6 6 0 -3.064235 0.270930 -0.584662 7 1 0 1.185001 -0.448955 1.819330 8 1 0 -3.499364 -1.853268 -0.829033 9 1 0 -1.382601 -2.615913 0.241568 10 6 0 0.513912 -1.057919 1.226869 11 6 0 -0.104876 1.797537 0.972169 12 1 0 -2.403655 2.266209 -0.227653 13 1 0 -3.996165 0.542792 -1.076049 14 1 0 -0.268918 2.848987 0.774676 15 1 0 0.798375 1.616342 1.539215 16 1 0 0.772803 -2.107144 1.269196 17 8 0 1.493203 1.182003 -0.622445 18 8 0 3.218491 -0.682957 -0.157274 19 16 0 1.988429 -0.156596 -0.633744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349137 0.000000 3 C 2.464802 1.469385 0.000000 4 C 2.862942 2.515847 1.478592 0.000000 5 C 2.433217 2.829646 2.520443 1.468125 0.000000 6 C 1.454897 2.439678 2.873042 2.464428 1.348646 7 H 4.605625 3.452856 2.155471 2.794173 4.237837 8 H 1.089835 2.134495 3.465974 3.951403 3.391236 9 H 2.131241 1.089621 2.186385 3.488938 3.919210 10 C 3.681230 2.446860 1.353290 2.484904 3.780564 11 C 4.212629 3.774414 2.480798 1.350866 2.440166 12 H 3.438030 3.920282 3.492421 2.185238 1.090854 13 H 2.183287 3.395986 3.959761 3.465280 2.135203 14 H 4.865729 4.652528 3.477736 2.141162 2.695137 15 H 4.925607 4.228872 2.783369 2.156108 3.455088 16 H 4.046692 2.702827 2.142632 3.482449 4.660453 17 O 4.856273 4.214931 3.079451 2.740510 3.729910 18 O 6.008241 4.924561 3.953607 4.497065 5.738887 19 S 4.859002 3.945686 2.979053 3.325960 4.434845 6 7 8 9 10 6 C 0.000000 7 H 4.934918 0.000000 8 H 2.182034 5.561402 0.000000 9 H 3.441571 3.711821 2.491686 0.000000 10 C 4.224999 1.082685 4.578831 2.644791 0.000000 11 C 3.675875 2.725470 5.300495 4.652407 2.932814 12 H 2.131891 4.943754 4.304919 5.009774 4.655927 13 H 1.088055 6.017579 2.459458 4.306304 5.310979 14 H 4.038313 3.752546 5.926117 5.602644 4.010140 15 H 4.608768 2.119763 6.009771 4.934827 2.707425 16 H 4.880050 1.795034 4.766385 2.441440 1.081522 17 O 4.647765 2.952503 5.846475 4.841583 3.065327 18 O 6.369082 2.845488 6.852041 5.006540 3.061241 19 S 5.070957 2.597796 5.747408 4.263596 2.539384 11 12 13 14 15 11 C 0.000000 12 H 2.635073 0.000000 13 H 4.572932 2.495201 0.000000 14 H 1.082341 2.429279 4.757740 0.000000 15 H 1.081774 3.714451 5.565944 1.800847 0.000000 16 H 4.013114 5.608624 5.938467 5.088514 3.733351 17 O 2.339986 4.064094 5.545043 2.799259 2.311755 18 O 4.298053 6.349099 7.375491 5.050265 3.744571 19 S 3.283217 5.032424 6.041535 4.014074 3.046521 16 17 18 19 16 H 0.000000 17 O 3.862094 0.000000 18 O 3.169308 2.582843 0.000000 19 S 2.983885 1.427313 1.420258 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126416 0.6693274 0.5805578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5978877782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 0.000062 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687498907530E-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=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-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=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-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=1.73D-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 0.000044100 -0.000153882 -0.000438233 2 6 -0.000085340 0.000001259 -0.000059125 3 6 -0.000540050 0.000131163 0.000641909 4 6 -0.000828473 0.000208047 0.000732407 5 6 -0.000719438 -0.000027973 0.000314667 6 6 -0.000225353 -0.000175137 -0.000291080 7 1 -0.000090401 0.000031868 0.000085983 8 1 0.000032986 -0.000017260 -0.000075934 9 1 0.000012136 0.000003683 -0.000022702 10 6 -0.001472167 0.000045976 0.002331360 11 6 -0.001980282 0.000560809 0.002170449 12 1 -0.000080723 -0.000006425 0.000030930 13 1 -0.000000783 -0.000029017 -0.000060757 14 1 -0.000279664 0.000005331 0.000365005 15 1 -0.000120790 0.000060780 0.000052416 16 1 -0.000152211 0.000008263 0.000279280 17 8 0.002403931 0.000170612 -0.002574392 18 8 0.000363753 -0.001390814 -0.000307157 19 16 0.003718769 0.000572717 -0.003175026 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718769 RMS 0.001015280 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008546154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88475 # 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 -2.764554 -1.147031 -0.446993 2 6 0 -1.619597 -1.557406 0.136139 3 6 0 -0.646114 -0.606798 0.692386 4 6 0 -0.959689 0.833716 0.563843 5 6 0 -2.207622 1.199085 -0.119060 6 6 0 -3.065661 0.269930 -0.586478 7 1 0 1.179470 -0.445078 1.825279 8 1 0 -3.496808 -1.854749 -0.835055 9 1 0 -1.381651 -2.615671 0.239977 10 6 0 0.504518 -1.057362 1.241255 11 6 0 -0.117418 1.800526 0.985490 12 1 0 -2.409904 2.265777 -0.224994 13 1 0 -3.996491 0.540602 -1.080671 14 1 0 -0.289072 2.852766 0.799728 15 1 0 0.791489 1.619485 1.543107 16 1 0 0.762374 -2.106495 1.288873 17 8 0 1.504536 1.182585 -0.634282 18 8 0 3.220271 -0.689692 -0.158715 19 16 0 1.997072 -0.155083 -0.641158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348842 0.000000 3 C 2.465324 1.469944 0.000000 4 C 2.864033 2.517117 1.479843 0.000000 5 C 2.433511 2.830043 2.521501 1.468737 0.000000 6 C 1.455301 2.439761 2.873735 2.464998 1.348348 7 H 4.605570 3.453295 2.154613 2.793302 4.237466 8 H 1.089795 2.134374 3.466542 3.952434 3.391247 9 H 2.131021 1.089645 2.186609 3.490160 3.919631 10 C 3.680360 2.446056 1.352117 2.485753 3.781232 11 C 4.212769 3.775400 2.482063 1.349787 2.439408 12 H 3.438360 3.920680 3.493455 2.185449 1.090858 13 H 2.183420 3.395863 3.960465 3.465907 2.135029 14 H 4.866282 4.654059 3.479596 2.140544 2.694377 15 H 4.925398 4.229129 2.783301 2.154765 3.454591 16 H 4.046359 2.702607 2.142131 3.483678 4.661546 17 O 4.866962 4.226264 3.096326 2.762176 3.747778 18 O 6.009192 4.925869 3.959820 4.507209 5.747267 19 S 4.867724 3.956134 2.994798 3.342482 4.448124 6 7 8 9 10 6 C 0.000000 7 H 4.934465 0.000000 8 H 2.182186 5.561666 0.000000 9 H 3.441745 3.712680 2.491703 0.000000 10 C 4.224748 1.082375 4.577936 2.643581 0.000000 11 C 3.675043 2.725785 5.300537 4.653694 2.935940 12 H 2.131688 4.943274 4.304912 5.010193 4.656930 13 H 1.088087 6.017198 2.459210 4.306223 5.310735 14 H 4.037581 3.752885 5.926448 5.604539 4.014204 15 H 4.608040 2.119568 6.009612 4.935304 2.709054 16 H 4.880389 1.794995 4.766034 2.440551 1.081405 17 O 4.660679 2.967220 5.854840 4.849861 3.087886 18 O 6.373131 2.856735 6.850835 5.004602 3.077403 19 S 5.080836 2.614552 5.754058 4.271611 2.566185 11 12 13 14 15 11 C 0.000000 12 H 2.633861 0.000000 13 H 4.572049 2.495129 0.000000 14 H 1.082212 2.427456 4.756780 0.000000 15 H 1.081584 3.713865 5.565334 1.800335 0.000000 16 H 4.016328 5.609983 5.938742 5.093042 3.734757 17 O 2.374078 4.082115 5.556321 2.839528 2.332454 18 O 4.318629 6.359093 7.378704 5.077707 3.758654 19 S 3.307787 5.045314 6.049789 4.043484 3.061623 16 17 18 19 16 H 0.000000 17 O 3.881672 0.000000 18 O 3.184980 2.583666 0.000000 19 S 3.009569 1.425480 1.419427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993410 0.6659164 0.5787768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2015872020 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 0.000065 -0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737449317796E-02 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-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=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065968 -0.000152631 -0.000458236 2 6 -0.000081265 0.000014043 -0.000038417 3 6 -0.000553120 0.000146188 0.000649064 4 6 -0.000837506 0.000193870 0.000728720 5 6 -0.000734854 -0.000038778 0.000345696 6 6 -0.000227344 -0.000180642 -0.000280392 7 1 -0.000089522 0.000037983 0.000090063 8 1 0.000037938 -0.000017425 -0.000080116 9 1 0.000013201 0.000005268 -0.000019309 10 6 -0.001363147 0.000134977 0.002139708 11 6 -0.001823233 0.000477419 0.001972644 12 1 -0.000083930 -0.000007528 0.000038028 13 1 -0.000001687 -0.000029079 -0.000057872 14 1 -0.000248797 0.000001636 0.000321455 15 1 -0.000115869 0.000052113 0.000065476 16 1 -0.000138220 0.000016879 0.000256208 17 8 0.002277702 0.000190687 -0.002369452 18 8 0.000329538 -0.001391458 -0.000310015 19 16 0.003574147 0.000546478 -0.002993252 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574147 RMS 0.000957964 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007519218 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.15403 # 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 -2.763943 -1.148185 -0.450134 2 6 0 -1.620286 -1.557322 0.135843 3 6 0 -0.649645 -0.605916 0.696921 4 6 0 -0.965174 0.835293 0.568876 5 6 0 -2.212797 1.198798 -0.116693 6 6 0 -3.067208 0.268792 -0.588346 7 1 0 1.173414 -0.440775 1.831808 8 1 0 -3.493759 -1.856373 -0.841809 9 1 0 -1.380570 -2.615318 0.238540 10 6 0 0.495309 -1.056223 1.255331 11 6 0 -0.129681 1.803268 0.998401 12 1 0 -2.416808 2.265258 -0.221631 13 1 0 -3.996919 0.538247 -1.085364 14 1 0 -0.308252 2.856064 0.823329 15 1 0 0.783942 1.622451 1.548022 16 1 0 0.752316 -2.105204 1.308104 17 8 0 1.516007 1.183348 -0.645890 18 8 0 3.222005 -0.696858 -0.160258 19 16 0 2.005913 -0.153567 -0.648606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348597 0.000000 3 C 2.465775 1.470417 0.000000 4 C 2.864985 2.518193 1.480891 0.000000 5 C 2.433777 2.830378 2.522381 1.469253 0.000000 6 C 1.455642 2.439820 2.874306 2.465489 1.348104 7 H 4.605483 3.453656 2.153784 2.792294 4.236896 8 H 1.089757 2.134276 3.467033 3.953333 3.391272 9 H 2.130839 1.089664 2.186792 3.491188 3.919984 10 C 3.679645 2.445423 1.351117 2.486375 3.781720 11 C 4.212916 3.776171 2.483026 1.348894 2.438891 12 H 3.438649 3.921013 3.494315 2.185621 1.090857 13 H 2.183529 3.395753 3.961046 3.466442 2.134886 14 H 4.866841 4.655325 3.481068 2.140049 2.693969 15 H 4.925092 4.229127 2.783013 2.153543 3.454157 16 H 4.046154 2.702519 2.141705 3.484645 4.662442 17 O 4.877739 4.237772 3.113625 2.784431 3.766201 18 O 6.009934 4.927054 3.966447 4.517919 5.756083 19 S 4.876493 3.966763 3.011154 3.359682 4.461988 6 7 8 9 10 6 C 0.000000 7 H 4.933914 0.000000 8 H 2.182318 5.561893 0.000000 9 H 3.441886 3.713486 2.491731 0.000000 10 C 4.224492 1.082095 4.577215 2.642643 0.000000 11 C 3.674431 2.725500 5.300600 4.654677 2.938250 12 H 2.131520 4.942562 4.304914 5.010546 4.657689 13 H 1.088115 6.016703 2.459003 4.306156 5.310489 14 H 4.037158 3.752534 5.926821 5.606057 4.017253 15 H 4.607365 2.118755 6.009345 4.935437 2.710031 16 H 4.880690 1.794969 4.765836 2.439956 1.081295 17 O 4.673926 2.982304 5.863109 4.858214 3.110007 18 O 6.377299 2.868908 6.849122 5.002322 3.093204 19 S 5.091029 2.632109 5.760492 4.279663 2.592622 11 12 13 14 15 11 C 0.000000 12 H 2.633032 0.000000 13 H 4.571420 2.495066 0.000000 14 H 1.082090 2.426314 4.756222 0.000000 15 H 1.081427 3.713444 5.564786 1.799964 0.000000 16 H 4.018704 5.611093 5.939002 5.096468 3.735501 17 O 2.407547 4.100921 5.567912 2.878281 2.354142 18 O 4.339000 6.369781 7.382017 5.104254 3.773800 19 S 3.332056 5.058999 6.058329 4.071833 3.077763 16 17 18 19 16 H 0.000000 17 O 3.900755 0.000000 18 O 3.199827 2.584849 0.000000 19 S 3.034651 1.423853 1.418637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863415 0.6624603 0.5769647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8076836758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784048826682E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-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=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-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 0.000085678 -0.000149351 -0.000467360 2 6 -0.000075976 0.000023515 -0.000019502 3 6 -0.000555924 0.000155987 0.000644722 4 6 -0.000833230 0.000179532 0.000714464 5 6 -0.000738390 -0.000047072 0.000367001 6 6 -0.000225040 -0.000182345 -0.000264805 7 1 -0.000086893 0.000042006 0.000090930 8 1 0.000041989 -0.000016975 -0.000082229 9 1 0.000013842 0.000006451 -0.000015900 10 6 -0.001245001 0.000202339 0.001936667 11 6 -0.001666502 0.000408382 0.001772059 12 1 -0.000085737 -0.000008539 0.000043600 13 1 -0.000002508 -0.000028787 -0.000054116 14 1 -0.000219385 0.000000374 0.000278509 15 1 -0.000110169 0.000044809 0.000073668 16 1 -0.000122931 0.000023183 0.000230386 17 8 0.002149108 0.000203822 -0.002154234 18 8 0.000290756 -0.001365314 -0.000308977 19 16 0.003386311 0.000507983 -0.002784884 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386311 RMS 0.000894255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006715441 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42330 # 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 -2.763173 -1.149378 -0.453569 2 6 0 -1.620957 -1.557173 0.135670 3 6 0 -0.653495 -0.604867 0.701733 4 6 0 -0.971075 0.836838 0.574164 5 6 0 -2.218341 1.198452 -0.113988 6 6 0 -3.068870 0.267523 -0.590246 7 1 0 1.166922 -0.436090 1.838811 8 1 0 -3.490224 -1.858128 -0.849250 9 1 0 -1.379363 -2.614865 0.237267 10 6 0 0.486302 -1.054563 1.269042 11 6 0 -0.141722 1.805832 1.010891 12 1 0 -2.424366 2.264652 -0.217579 13 1 0 -3.997457 0.535726 -1.090092 14 1 0 -0.326525 2.858989 0.845427 15 1 0 0.775811 1.625301 1.553799 16 1 0 0.742712 -2.103327 1.326700 17 8 0 1.527681 1.184278 -0.657247 18 8 0 3.223676 -0.704410 -0.161903 19 16 0 2.014909 -0.152065 -0.656065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348391 0.000000 3 C 2.466163 1.470815 0.000000 4 C 2.865817 2.519109 1.481771 0.000000 5 C 2.434022 2.830665 2.523114 1.469690 0.000000 6 C 1.455933 2.439861 2.874772 2.465910 1.347906 7 H 4.605370 3.453952 2.152986 2.791185 4.236172 8 H 1.089721 2.134198 3.467455 3.954120 3.391310 9 H 2.130689 1.089680 2.186940 3.492056 3.920288 10 C 3.679058 2.444931 1.350260 2.486806 3.782055 11 C 4.213065 3.776764 2.483739 1.348149 2.438566 12 H 3.438907 3.921301 3.495034 2.185764 1.090853 13 H 2.183619 3.395654 3.961523 3.466901 2.134769 14 H 4.867407 4.656371 3.482219 2.139654 2.693849 15 H 4.924711 4.228915 2.782549 2.152433 3.453789 16 H 4.046061 2.702548 2.141345 3.485391 4.663171 17 O 4.888647 4.249492 3.131356 2.807288 3.785235 18 O 6.010443 4.928105 3.973440 4.529147 5.765303 19 S 4.885255 3.977524 3.028040 3.377498 4.476399 6 7 8 9 10 6 C 0.000000 7 H 4.933288 0.000000 8 H 2.182434 5.562093 0.000000 9 H 3.442002 3.714240 2.491767 0.000000 10 C 4.224229 1.081846 4.576640 2.641933 0.000000 11 C 3.673993 2.724741 5.300678 4.655407 2.939884 12 H 2.131382 4.941670 4.304925 5.010849 4.658243 13 H 1.088141 6.016120 2.458826 4.306102 5.310237 14 H 4.036992 3.751632 5.927234 5.607263 4.019456 15 H 4.606741 2.117435 6.008991 4.935286 2.710457 16 H 4.880960 1.794963 4.765777 2.439619 1.081192 17 O 4.687558 2.997673 5.871326 4.866677 3.131688 18 O 6.381556 2.881854 6.846894 4.999714 3.108605 19 S 5.101489 2.650313 5.766668 4.287717 2.618622 11 12 13 14 15 11 C 0.000000 12 H 2.632512 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081975 2.425728 4.755998 0.000000 15 H 1.081299 3.713177 5.564298 1.799700 0.000000 16 H 4.020383 5.611990 5.939249 5.098967 3.735684 17 O 2.440475 4.120582 5.579885 2.915607 2.376664 18 O 4.359204 6.381129 7.385406 5.129956 3.789885 19 S 3.356063 5.073456 6.067123 4.099175 3.094817 16 17 18 19 16 H 0.000000 17 O 3.919256 0.000000 18 O 3.213734 2.586292 0.000000 19 S 3.058965 1.422394 1.417885 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736424 0.6589708 0.5751211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4165282286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827181689135E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-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=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.45D-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 0.000101920 -0.000144585 -0.000466099 2 6 -0.000069802 0.000030434 -0.000003745 3 6 -0.000549162 0.000161421 0.000629944 4 6 -0.000817826 0.000165995 0.000691839 5 6 -0.000732258 -0.000053540 0.000379163 6 6 -0.000219732 -0.000181020 -0.000245879 7 1 -0.000083039 0.000044132 0.000089482 8 1 0.000045019 -0.000016056 -0.000082316 9 1 0.000014184 0.000007314 -0.000012763 10 6 -0.001126243 0.000249106 0.001735595 11 6 -0.001518938 0.000354298 0.001579975 12 1 -0.000086273 -0.000009515 0.000047566 13 1 -0.000003211 -0.000028220 -0.000049889 14 1 -0.000193053 0.000000692 0.000238859 15 1 -0.000104124 0.000039141 0.000077751 16 1 -0.000107697 0.000027295 0.000204101 17 8 0.002025330 0.000211774 -0.001941802 18 8 0.000250770 -0.001319659 -0.000304537 19 16 0.003174136 0.000460992 -0.002567243 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174136 RMS 0.000828749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006099682 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.69259 # 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 -2.762245 -1.150610 -0.457260 2 6 0 -1.621602 -1.556966 0.135611 3 6 0 -0.657623 -0.603664 0.706790 4 6 0 -0.977361 0.838368 0.579686 5 6 0 -2.224242 1.198050 -0.110965 6 6 0 -3.070643 0.266133 -0.592159 7 1 0 1.160074 -0.431083 1.846197 8 1 0 -3.486229 -1.860002 -0.857298 9 1 0 -1.378033 -2.614320 0.236155 10 6 0 0.477512 -1.052452 1.282350 11 6 0 -0.153600 1.808288 1.022960 12 1 0 -2.432566 2.263958 -0.212878 13 1 0 -3.998111 0.533038 -1.094819 14 1 0 -0.344015 2.861643 0.866050 15 1 0 0.767164 1.628116 1.560283 16 1 0 0.733611 -2.100935 1.344529 17 8 0 1.539617 1.185363 -0.668330 18 8 0 3.225266 -0.712304 -0.163644 19 16 0 2.024020 -0.150597 -0.663513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466495 1.471151 0.000000 4 C 2.866549 2.519896 1.482513 0.000000 5 C 2.434250 2.830916 2.523726 1.470062 0.000000 6 C 1.456183 2.439889 2.875149 2.466273 1.347743 7 H 4.605238 3.454191 2.152221 2.790015 4.235346 8 H 1.089687 2.134135 3.467819 3.954812 3.391357 9 H 2.130567 1.089694 2.187059 3.492794 3.920552 10 C 3.678574 2.444550 1.349523 2.487085 3.782269 11 C 4.213213 3.777215 2.484254 1.347523 2.438388 12 H 3.439141 3.921552 3.495636 2.185884 1.090846 13 H 2.183694 3.395566 3.961912 3.467293 2.134671 14 H 4.867973 4.657239 3.483112 2.139340 2.693948 15 H 4.924279 4.228550 2.781962 2.151427 3.453482 16 H 4.046056 2.702668 2.141043 3.485959 4.663760 17 O 4.899729 4.261454 3.149514 2.830746 3.804924 18 O 6.010709 4.929010 3.980740 4.540837 5.774891 19 S 4.893966 3.988362 3.045359 3.395862 4.491312 6 7 8 9 10 6 C 0.000000 7 H 4.932611 0.000000 8 H 2.182535 5.562268 0.000000 9 H 3.442098 3.714936 2.491811 0.000000 10 C 4.223962 1.081625 4.576185 2.641402 0.000000 11 C 3.673689 2.723645 5.300767 4.655938 2.940989 12 H 2.131268 4.940658 4.304942 5.011115 4.658631 13 H 1.088165 6.015478 2.458674 4.306061 5.309982 14 H 4.037022 3.750336 5.927678 5.608221 4.020990 15 H 4.606166 2.115757 6.008578 4.934922 2.710459 16 H 4.881201 1.794978 4.765831 2.439488 1.081096 17 O 4.701625 3.013270 5.879548 4.875281 3.152941 18 O 6.385878 2.895438 6.844161 4.996786 3.123581 19 S 5.112176 2.669029 5.772561 4.295730 2.644128 11 12 13 14 15 11 C 0.000000 12 H 2.632227 0.000000 13 H 4.570724 2.494962 0.000000 14 H 1.081867 2.425564 4.756030 0.000000 15 H 1.081196 3.713040 5.563866 1.799519 0.000000 16 H 4.021514 5.612708 5.939480 5.100726 3.735438 17 O 2.472949 4.141140 5.592302 2.951661 2.399880 18 O 4.379287 6.393093 7.388853 5.154914 3.806804 19 S 3.379860 5.088645 6.076137 4.125621 3.112680 16 17 18 19 16 H 0.000000 17 O 3.937131 0.000000 18 O 3.226643 2.587907 0.000000 19 S 3.082403 1.421077 1.417172 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612394 0.6554593 0.5732460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0283010743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866913060156E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-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=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113939 -0.000138754 -0.000455470 2 6 -0.000062798 0.000035496 0.000008041 3 6 -0.000534082 0.000163455 0.000606130 4 6 -0.000793609 0.000153691 0.000662673 5 6 -0.000718353 -0.000058645 0.000382953 6 6 -0.000212659 -0.000177449 -0.000224745 7 1 -0.000078435 0.000044697 0.000086486 8 1 0.000046977 -0.000014827 -0.000080547 9 1 0.000014353 0.000007937 -0.000010105 10 6 -0.001012326 0.000278297 0.001544947 11 6 -0.001384854 0.000313442 0.001403092 12 1 -0.000085681 -0.000010477 0.000049957 13 1 -0.000003816 -0.000027453 -0.000045445 14 1 -0.000170396 0.000001820 0.000203855 15 1 -0.000098087 0.000035024 0.000078703 16 1 -0.000093386 0.000029582 0.000178906 17 8 0.001909552 0.000215860 -0.001740273 18 8 0.000211766 -0.001260954 -0.000297207 19 16 0.002951896 0.000409258 -0.002351950 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951896 RMS 0.000764435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005658069 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.96187 # 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 -2.761170 -1.151879 -0.461159 2 6 0 -1.622211 -1.556705 0.135647 3 6 0 -0.661984 -0.602320 0.712046 4 6 0 -0.983993 0.839894 0.585411 5 6 0 -2.230482 1.197591 -0.107654 6 6 0 -3.072526 0.264627 -0.594060 7 1 0 1.152939 -0.425819 1.853892 8 1 0 -3.481818 -1.861981 -0.865844 9 1 0 -1.376574 -2.613689 0.235182 10 6 0 0.468949 -1.049956 1.295229 11 6 0 -0.165372 1.810698 1.034624 12 1 0 -2.441376 2.263172 -0.207588 13 1 0 -3.998890 0.530187 -1.099508 14 1 0 -0.360870 2.864121 0.885286 15 1 0 0.758056 1.630976 1.567339 16 1 0 0.725033 -2.098100 1.361509 17 8 0 1.551865 1.186597 -0.679125 18 8 0 3.226765 -0.720497 -0.165475 19 16 0 2.033206 -0.149185 -0.670934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348068 0.000000 3 C 2.466780 1.471435 0.000000 4 C 2.867198 2.520575 1.483141 0.000000 5 C 2.434462 2.831137 2.524238 1.470381 0.000000 6 C 1.456398 2.439905 2.875452 2.466587 1.347609 7 H 4.605092 3.454378 2.151491 2.788826 4.234461 8 H 1.089655 2.134084 3.468132 3.955426 3.391412 9 H 2.130466 1.089706 2.187153 3.493424 3.920785 10 C 3.678172 2.444254 1.348885 2.487251 3.782391 11 C 4.213359 3.777558 2.484621 1.346994 2.438315 12 H 3.439352 3.921773 3.496142 2.185985 1.090838 13 H 2.183755 3.395486 3.962227 3.467632 2.134588 14 H 4.868533 4.657965 3.483805 2.139089 2.694198 15 H 4.923823 4.228087 2.781304 2.150518 3.453228 16 H 4.046117 2.702851 2.140789 3.486389 4.664236 17 O 4.911034 4.273678 3.168077 2.854792 3.825291 18 O 6.010730 4.929756 3.988280 4.552926 5.784803 19 S 4.902595 3.999220 3.063007 3.414699 4.506676 6 7 8 9 10 6 C 0.000000 7 H 4.931910 0.000000 8 H 2.182624 5.562418 0.000000 9 H 3.442180 3.715566 2.491862 0.000000 10 C 4.223694 1.081432 4.575825 2.641006 0.000000 11 C 3.673485 2.722343 5.300864 4.656320 2.941704 12 H 2.131172 4.939582 4.304964 5.011350 4.658892 13 H 1.088187 6.014804 2.458542 4.306030 5.309727 14 H 4.037191 3.748802 5.928137 5.608983 4.022021 15 H 4.605639 2.113871 6.008132 4.934416 2.710171 16 H 4.881412 1.795013 4.765968 2.439507 1.081008 17 O 4.716170 3.029059 5.887840 4.884044 3.173792 18 O 6.390244 2.909541 6.840949 4.993539 3.138113 19 S 5.123050 2.688148 5.778161 4.303652 2.669099 11 12 13 14 15 11 C 0.000000 12 H 2.632112 0.000000 13 H 4.570567 2.494917 0.000000 14 H 1.081767 2.425699 4.756243 0.000000 15 H 1.081113 3.713004 5.563483 1.799399 0.000000 16 H 4.022236 5.613280 5.939693 5.101922 3.734899 17 O 2.505064 4.162612 5.605219 2.986641 2.423676 18 O 4.399294 6.405613 7.392342 5.179257 3.824473 19 S 3.403501 5.104512 6.085343 4.151317 3.131269 16 17 18 19 16 H 0.000000 17 O 3.954374 0.000000 18 O 3.238539 2.589620 0.000000 19 S 3.104902 1.419883 1.416499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491272 0.6519355 0.5713393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6430830833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000474 0.000104 0.000458 Rot= 1.000000 -0.000046 0.000068 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903413637167E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-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 0.000121500 -0.000132221 -0.000436942 2 6 -0.000054959 0.000039209 0.000015603 3 6 -0.000512328 0.000162968 0.000575081 4 6 -0.000762849 0.000142743 0.000628616 5 6 -0.000698314 -0.000062642 0.000379274 6 6 -0.000204881 -0.000172345 -0.000202224 7 1 -0.000073484 0.000044102 0.000082552 8 1 0.000047882 -0.000013434 -0.000077215 9 1 0.000014464 0.000008389 -0.000008046 10 6 -0.000906447 0.000293737 0.001369517 11 6 -0.001265610 0.000283004 0.001244780 12 1 -0.000084113 -0.000011409 0.000050879 13 1 -0.000004369 -0.000026556 -0.000040938 14 1 -0.000151361 0.000003194 0.000173915 15 1 -0.000092304 0.000032153 0.000077518 16 1 -0.000080463 0.000030499 0.000155735 17 8 0.001802621 0.000216968 -0.001554251 18 8 0.000174968 -0.001194601 -0.000287550 19 16 0.002730046 0.000356241 -0.002146303 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730046 RMS 0.000703161 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379334 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.23116 # 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 -2.759964 -1.153183 -0.465209 2 6 0 -1.622771 -1.556393 0.135754 3 6 0 -0.666528 -0.600846 0.717444 4 6 0 -0.990933 0.841425 0.591301 5 6 0 -2.237037 1.197074 -0.104093 6 6 0 -3.074521 0.263012 -0.595924 7 1 0 1.145575 -0.420352 1.861838 8 1 0 -3.477047 -1.864057 -0.874760 9 1 0 -1.374972 -2.612975 0.234314 10 6 0 0.460617 -1.047135 1.307667 11 6 0 -0.177096 1.813114 1.045912 12 1 0 -2.450749 2.262291 -0.201792 13 1 0 -3.999807 0.527174 -1.104116 14 1 0 -0.377245 2.866495 0.903265 15 1 0 0.748525 1.633951 1.574863 16 1 0 0.716976 -2.094891 1.377606 17 8 0 1.564467 1.187973 -0.689626 18 8 0 3.228160 -0.728948 -0.167387 19 16 0 2.042434 -0.147843 -0.678314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347940 0.000000 3 C 2.467026 1.471677 0.000000 4 C 2.867777 2.521165 1.483676 0.000000 5 C 2.434659 2.831330 2.524666 1.470658 0.000000 6 C 1.456586 2.439911 2.875694 2.466861 1.347497 7 H 4.604934 3.454518 2.150798 2.787653 4.233559 8 H 1.089625 2.134042 3.468405 3.955973 3.391470 9 H 2.130382 1.089717 2.187229 3.493966 3.920988 10 C 3.677836 2.444019 1.348330 2.487335 3.782444 11 C 4.213504 3.777822 2.484882 1.346545 2.438315 12 H 3.439544 3.921968 3.496568 2.186074 1.090828 13 H 2.183807 3.395413 3.962481 3.467926 2.134518 14 H 4.869074 4.658578 3.484346 2.138889 2.694544 15 H 4.923363 4.227573 2.780622 2.149699 3.453019 16 H 4.046219 2.703071 2.140576 3.486714 4.664618 17 O 4.922608 4.286173 3.187014 2.879399 3.846344 18 O 6.010515 4.930323 3.995989 4.565350 5.794993 19 S 4.911125 4.010044 3.080881 3.433933 4.522434 6 7 8 9 10 6 C 0.000000 7 H 4.931206 0.000000 8 H 2.182704 5.562543 0.000000 9 H 3.442247 3.716125 2.491916 0.000000 10 C 4.223428 1.081263 4.575538 2.640706 0.000000 11 C 3.673352 2.720949 5.300966 4.656593 2.942145 12 H 2.131091 4.938490 4.304988 5.011557 4.659058 13 H 1.088207 6.014120 2.458428 4.306007 5.309476 14 H 4.037449 3.747160 5.928597 5.609594 4.022693 15 H 4.605157 2.111910 6.007675 4.933831 2.709706 16 H 4.881596 1.795065 4.766158 2.439625 1.080927 17 O 4.731230 3.045020 5.896272 4.892971 3.194271 18 O 6.394639 2.924063 6.837298 4.989964 3.152192 19 S 5.134084 2.707580 5.783481 4.311430 2.693509 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570491 2.494875 0.000000 14 H 1.081675 2.426032 4.756570 0.000000 15 H 1.081047 3.713040 5.563141 1.799324 0.000000 16 H 4.022672 5.613734 5.939883 5.102712 3.734189 17 O 2.536914 4.184984 5.618683 3.020759 2.447973 18 O 4.419269 6.418621 7.395864 5.203119 3.842827 19 S 3.427042 5.120987 6.094722 4.176419 3.150524 16 17 18 19 16 H 0.000000 17 O 3.971005 0.000000 18 O 3.249438 2.591369 0.000000 19 S 3.126442 1.418797 1.415865 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373003 0.6484080 0.5694016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2609140658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 0.000067 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936909287663E-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=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124797 -0.000125290 -0.000412286 2 6 -0.000046336 0.000041914 0.000019178 3 6 -0.000485721 0.000160656 0.000538832 4 6 -0.000727633 0.000133121 0.000591265 5 6 -0.000673533 -0.000065641 0.000369186 6 6 -0.000197180 -0.000166315 -0.000178996 7 1 -0.000068502 0.000042726 0.000078110 8 1 0.000047814 -0.000012008 -0.000072690 9 1 0.000014589 0.000008723 -0.000006616 10 6 -0.000810177 0.000299202 0.001211501 11 6 -0.001160818 0.000259990 0.001106027 12 1 -0.000081728 -0.000012267 0.000050502 13 1 -0.000004919 -0.000025588 -0.000036467 14 1 -0.000135538 0.000004462 0.000148854 15 1 -0.000086915 0.000030156 0.000075046 16 1 -0.000069100 0.000030485 0.000135040 17 8 0.001704117 0.000215773 -0.001385891 18 8 0.000140979 -0.001124886 -0.000276122 19 16 0.002515807 0.000304786 -0.001954473 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515807 RMS 0.000645969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244656 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.50045 # 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 -2.758652 -1.154519 -0.469350 2 6 0 -1.623266 -1.556031 0.135902 3 6 0 -0.671208 -0.599249 0.722927 4 6 0 -0.998140 0.842967 0.597313 5 6 0 -2.243876 1.196499 -0.100328 6 6 0 -3.076634 0.261294 -0.597723 7 1 0 1.138026 -0.414728 1.869989 8 1 0 -3.471982 -1.866218 -0.883911 9 1 0 -1.373208 -2.612180 0.233501 10 6 0 0.452518 -1.044038 1.319662 11 6 0 -0.188819 1.815572 1.056864 12 1 0 -2.460625 2.261311 -0.195591 13 1 0 -4.000878 0.524004 -1.108597 14 1 0 -0.393284 2.868822 0.920139 15 1 0 0.738597 1.637091 1.582786 16 1 0 0.709424 -2.091364 1.392820 17 8 0 1.577449 1.189486 -0.699831 18 8 0 3.229440 -0.737623 -0.169367 19 16 0 2.051678 -0.146584 -0.685643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467239 1.471884 0.000000 4 C 2.868296 2.521681 1.484133 0.000000 5 C 2.434842 2.831498 2.525024 1.470900 0.000000 6 C 1.456749 2.439908 2.875887 2.467102 1.347403 7 H 4.604768 3.454614 2.150145 2.786522 4.232666 8 H 1.089595 2.134007 3.468642 3.956464 3.391531 9 H 2.130312 1.089728 2.187289 3.494435 3.921166 10 C 3.677550 2.443829 1.347846 2.487365 3.782449 11 C 4.213645 3.778030 2.485070 1.346160 2.438361 12 H 3.439718 3.922137 3.496927 2.186152 1.090817 13 H 2.183850 3.395344 3.962686 3.468184 2.134457 14 H 4.869591 4.659099 3.484774 2.138727 2.694942 15 H 4.922915 4.227043 2.779950 2.148963 3.452845 16 H 4.046344 2.703307 2.140399 3.486962 4.664924 17 O 4.934495 4.298940 3.206286 2.904533 3.868072 18 O 6.010077 4.930693 4.003796 4.578045 5.805410 19 S 4.919551 4.020782 3.098884 3.453487 4.538529 6 7 8 9 10 6 C 0.000000 7 H 4.930513 0.000000 8 H 2.182776 5.562640 0.000000 9 H 3.442303 3.716609 2.491972 0.000000 10 C 4.223170 1.081116 4.575305 2.640471 0.000000 11 C 3.673270 2.719545 5.301070 4.656790 2.942404 12 H 2.131020 4.937419 4.305012 5.011738 4.659156 13 H 1.088226 6.013445 2.458328 4.305988 5.309230 14 H 4.037756 3.745507 5.929046 5.610090 4.023117 15 H 4.604717 2.109974 6.007224 4.933213 2.709156 16 H 4.881751 1.795131 4.766377 2.439800 1.080853 17 O 4.746835 3.061139 5.904910 4.902056 3.214413 18 O 6.399054 2.938920 6.833254 4.986044 3.165817 19 S 5.145257 2.727255 5.788547 4.319009 2.717349 11 12 13 14 15 11 C 0.000000 12 H 2.632192 0.000000 13 H 4.570466 2.494833 0.000000 14 H 1.081589 2.426484 4.756960 0.000000 15 H 1.080994 3.713125 5.562834 1.799282 0.000000 16 H 4.022916 5.614094 5.940049 5.103218 3.733405 17 O 2.568591 4.208219 5.632733 3.054220 2.472724 18 O 4.439250 6.432040 7.399415 5.226624 3.861813 19 S 3.450537 5.137995 6.104261 4.201076 3.170401 16 17 18 19 16 H 0.000000 17 O 3.987058 0.000000 18 O 3.259375 2.593109 0.000000 19 S 3.147034 1.417807 1.415271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257545 0.6448841 0.5674337 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8818303334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 0.000067 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967648440877E-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=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124325 -0.000118213 -0.000383384 2 6 -0.000037135 0.000043812 0.000019411 3 6 -0.000456040 0.000157061 0.000499469 4 6 -0.000689762 0.000124666 0.000552095 5 6 -0.000645230 -0.000067694 0.000353914 6 6 -0.000190012 -0.000159843 -0.000155716 7 1 -0.000063695 0.000040895 0.000073509 8 1 0.000046903 -0.000010642 -0.000067367 9 1 0.000014765 0.000008977 -0.000005770 10 6 -0.000723987 0.000297875 0.001071264 11 6 -0.001069121 0.000241831 0.000986208 12 1 -0.000078689 -0.000013002 0.000049042 13 1 -0.000005498 -0.000024594 -0.000032114 14 1 -0.000122406 0.000005452 0.000128175 15 1 -0.000081986 0.000028691 0.000071935 16 1 -0.000059276 0.000029901 0.000116937 17 8 0.001613128 0.000212700 -0.001235675 18 8 0.000109896 -0.001054905 -0.000263496 19 16 0.002313819 0.000257033 -0.001778436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313819 RMS 0.000593344 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230968 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 3.76974 # 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 -2.757258 -1.155884 -0.473522 2 6 0 -1.623680 -1.555619 0.136061 3 6 0 -0.675977 -0.597539 0.728438 4 6 0 -1.005573 0.844526 0.603403 5 6 0 -2.250964 1.195866 -0.096409 6 6 0 -3.078869 0.259478 -0.599429 7 1 0 1.130324 -0.408980 1.878314 8 1 0 -3.466692 -1.868457 -0.893163 9 1 0 -1.371262 -2.611306 0.232692 10 6 0 0.444646 -1.040705 1.331225 11 6 0 -0.200583 1.818094 1.067528 12 1 0 -2.470938 2.260233 -0.189093 13 1 0 -4.002120 0.520681 -1.112903 14 1 0 -0.409110 2.871138 0.936068 15 1 0 0.728288 1.640425 1.591066 16 1 0 0.702354 -2.087566 1.407182 17 8 0 1.590827 1.191130 -0.709747 18 8 0 3.230595 -0.746493 -0.171404 19 16 0 2.060914 -0.145414 -0.692915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347731 0.000000 3 C 2.467425 1.472063 0.000000 4 C 2.868764 2.522134 1.484526 0.000000 5 C 2.435010 2.831642 2.525324 1.471114 0.000000 6 C 1.456892 2.439897 2.876039 2.467315 1.347323 7 H 4.604594 3.454672 2.149533 2.785450 4.231804 8 H 1.089567 2.133978 3.468849 3.956904 3.391591 9 H 2.130253 1.089738 2.187337 3.494843 3.921320 10 C 3.677304 2.443670 1.347421 2.487359 3.782420 11 C 4.213783 3.778198 2.485210 1.345830 2.438438 12 H 3.439874 3.922283 3.497229 2.186223 1.090805 13 H 2.183887 3.395278 3.962851 3.468411 2.134405 14 H 4.870077 4.659546 3.485119 2.138596 2.695361 15 H 4.922489 4.226522 2.779311 2.148304 3.452701 16 H 4.046479 2.703544 2.140250 3.487153 4.665169 17 O 4.946728 4.311969 3.225851 2.930152 3.890445 18 O 6.009432 4.930843 4.011634 4.590946 5.816002 19 S 4.927877 4.031392 3.116927 3.473293 4.554904 6 7 8 9 10 6 C 0.000000 7 H 4.929843 0.000000 8 H 2.182841 5.562707 0.000000 9 H 3.442347 3.717021 2.492028 0.000000 10 C 4.222920 1.080989 4.575111 2.640281 0.000000 11 C 3.673222 2.718188 5.301174 4.656934 2.942548 12 H 2.130957 4.936391 4.305035 5.011895 4.659205 13 H 1.088244 6.012789 2.458242 4.305971 5.308994 14 H 4.038085 3.743909 5.929474 5.610497 4.023377 15 H 4.604316 2.108128 6.006788 4.932597 2.708584 16 H 4.881880 1.795209 4.766607 2.440002 1.080787 17 O 4.763004 3.077413 5.913816 4.911281 3.234252 18 O 6.403477 2.954047 6.828865 4.981758 3.178989 19 S 5.156554 2.747122 5.793394 4.326339 2.740623 11 12 13 14 15 11 C 0.000000 12 H 2.632318 0.000000 13 H 4.570476 2.494792 0.000000 14 H 1.081511 2.427000 4.757379 0.000000 15 H 1.080953 3.713243 5.562557 1.799264 0.000000 16 H 4.023039 5.614377 5.940190 5.103533 3.732613 17 O 2.600180 4.232257 5.647397 3.087213 2.497914 18 O 4.459264 6.445789 7.402994 5.249876 3.881393 19 S 3.474031 5.155450 6.113957 4.225422 3.190874 16 17 18 19 16 H 0.000000 17 O 4.002576 0.000000 18 O 3.268396 2.594809 0.000000 19 S 3.166709 1.416903 1.414716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144856 0.6413696 0.5654372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5058861524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995881746849E-02 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120785 -0.000111179 -0.000352060 2 6 -0.000027652 0.000045043 0.000017175 3 6 -0.000424882 0.000152553 0.000458915 4 6 -0.000650711 0.000117187 0.000512479 5 6 -0.000614465 -0.000068847 0.000334776 6 6 -0.000183519 -0.000153286 -0.000133041 7 1 -0.000059195 0.000038834 0.000068930 8 1 0.000045312 -0.000009397 -0.000061617 9 1 0.000014983 0.000009179 -0.000005397 10 6 -0.000647616 0.000292175 0.000948104 11 6 -0.000988787 0.000226595 0.000883701 12 1 -0.000075158 -0.000013568 0.000046742 13 1 -0.000006100 -0.000023604 -0.000027960 14 1 -0.000111436 0.000006105 0.000111240 15 1 -0.000077523 0.000027494 0.000068617 16 1 -0.000050879 0.000029001 0.000101323 17 8 0.001528629 0.000208105 -0.001102998 18 8 0.000081591 -0.000986735 -0.000250185 19 16 0.002126624 0.000214345 -0.001618745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126624 RMS 0.000545393 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308910 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.03904 # 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 -2.755811 -1.157276 -0.477669 2 6 0 -1.624001 -1.555160 0.136205 3 6 0 -0.680797 -0.595724 0.733927 4 6 0 -1.013196 0.846102 0.609530 5 6 0 -2.258264 1.195178 -0.092387 6 6 0 -3.081233 0.257570 -0.601018 7 1 0 1.122494 -0.403130 1.886784 8 1 0 -3.461244 -1.870767 -0.902396 9 1 0 -1.369113 -2.610355 0.231835 10 6 0 0.436994 -1.037168 1.342371 11 6 0 -0.212420 1.820692 1.077953 12 1 0 -2.481612 2.259058 -0.182408 13 1 0 -4.003551 0.517210 -1.116994 14 1 0 -0.424822 2.873465 0.951205 15 1 0 0.717607 1.643963 1.599686 16 1 0 0.695738 -2.083534 1.420735 17 8 0 1.604607 1.192899 -0.719383 18 8 0 3.231614 -0.755533 -0.173485 19 16 0 2.070129 -0.144334 -0.700125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347645 0.000000 3 C 2.467588 1.472217 0.000000 4 C 2.869187 2.522534 1.484866 0.000000 5 C 2.435166 2.831766 2.525574 1.471304 0.000000 6 C 1.457019 2.439879 2.876158 2.467504 1.347254 7 H 4.604414 3.454697 2.148960 2.784444 4.230984 8 H 1.089540 2.133954 3.469031 3.957302 3.391650 9 H 2.130203 1.089747 2.187376 3.495200 3.921452 10 C 3.677088 2.443533 1.347046 2.487330 3.782368 11 C 4.213917 3.778337 2.485317 1.345544 2.438532 12 H 3.440015 3.922406 3.497483 2.186289 1.090793 13 H 2.183917 3.395214 3.962982 3.468613 2.134358 14 H 4.870531 4.659933 3.485399 2.138487 2.695783 15 H 4.922091 4.226026 2.778718 2.147713 3.452583 16 H 4.046614 2.703773 2.140125 3.487302 4.665364 17 O 4.959334 4.325247 3.245667 2.956209 3.913426 18 O 6.008593 4.930752 4.019440 4.603994 5.826715 19 S 4.936116 4.041841 3.134941 3.493287 4.571501 6 7 8 9 10 6 C 0.000000 7 H 4.929199 0.000000 8 H 2.182900 5.562745 0.000000 9 H 3.442381 3.717365 2.492084 0.000000 10 C 4.222680 1.080879 4.574946 2.640120 0.000000 11 C 3.673198 2.716908 5.301275 4.657041 2.942621 12 H 2.130900 4.935421 4.305057 5.012029 4.659219 13 H 1.088262 6.012158 2.458167 4.305957 5.308767 14 H 4.038420 3.742401 5.929877 5.610835 4.023529 15 H 4.603952 2.106406 6.006375 4.932002 2.708028 16 H 4.881984 1.795294 4.766834 2.440212 1.080728 17 O 4.779744 3.093840 5.923039 4.920626 3.253820 18 O 6.407902 2.969392 6.824178 4.977082 3.191715 19 S 5.167967 2.767144 5.798067 4.333382 2.763345 11 12 13 14 15 11 C 0.000000 12 H 2.632472 0.000000 13 H 4.570506 2.494751 0.000000 14 H 1.081439 2.427543 4.757803 0.000000 15 H 1.080921 3.713383 5.562307 1.799263 0.000000 16 H 4.023088 5.614600 5.940308 5.103720 3.731854 17 O 2.631754 4.257021 5.662692 3.119896 2.523551 18 O 4.479331 6.459783 7.406598 5.272958 3.901532 19 S 3.497559 5.173266 6.123807 4.249563 3.211924 16 17 18 19 16 H 0.000000 17 O 4.017606 0.000000 18 O 3.276552 2.596448 0.000000 19 S 3.185514 1.416077 1.414200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034889 0.6378692 0.5634143 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1331606907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102184994498E-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=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-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 0.000114988 -0.000104350 -0.000319921 2 6 -0.000018314 0.000045693 0.000013442 3 6 -0.000393522 0.000147409 0.000418814 4 6 -0.000611607 0.000110485 0.000473556 5 6 -0.000582186 -0.000069175 0.000313126 6 6 -0.000177596 -0.000146840 -0.000111652 7 1 -0.000055062 0.000036681 0.000064486 8 1 0.000043216 -0.000008304 -0.000055755 9 1 0.000015211 0.000009345 -0.000005357 10 6 -0.000580409 0.000283771 0.000840690 11 6 -0.000918032 0.000212984 0.000796378 12 1 -0.000071298 -0.000013937 0.000043861 13 1 -0.000006706 -0.000022636 -0.000024073 14 1 -0.000102171 0.000006438 0.000097395 15 1 -0.000073487 0.000026392 0.000065323 16 1 -0.000043744 0.000027953 0.000087979 17 8 0.001449655 0.000202290 -0.000986577 18 8 0.000055789 -0.000921579 -0.000236627 19 16 0.001955276 0.000177381 -0.001475088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955276 RMS 0.000501980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005449118 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.30834 # 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 -2.754334 -1.158694 -0.481746 2 6 0 -1.624219 -1.554654 0.136311 3 6 0 -0.685635 -0.593812 0.739353 4 6 0 -1.020974 0.847696 0.615660 5 6 0 -2.265737 1.194435 -0.088312 6 6 0 -3.083728 0.255573 -0.602474 7 1 0 1.114554 -0.397193 1.895380 8 1 0 -3.455699 -1.873141 -0.911507 9 1 0 -1.366748 -2.609327 0.230890 10 6 0 0.429553 -1.033451 1.353123 11 6 0 -0.224353 1.823367 1.088187 12 1 0 -2.492575 2.257789 -0.175640 13 1 0 -4.005179 0.513597 -1.120838 14 1 0 -0.440493 2.875814 0.965690 15 1 0 0.706561 1.647700 1.608644 16 1 0 0.689547 -2.079298 1.433538 17 8 0 1.618783 1.194786 -0.728754 18 8 0 3.232486 -0.764722 -0.175600 19 16 0 2.079312 -0.143342 -0.707275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347568 0.000000 3 C 2.467730 1.472351 0.000000 4 C 2.869572 2.522889 1.485160 0.000000 5 C 2.435310 2.831871 2.525783 1.471475 0.000000 6 C 1.457130 2.439856 2.876249 2.467674 1.347195 7 H 4.604227 3.454695 2.148427 2.783508 4.230210 8 H 1.089514 2.133934 3.469190 3.957661 3.391708 9 H 2.130160 1.089757 2.187407 3.495514 3.921565 10 C 3.676897 2.443412 1.346715 2.487288 3.782301 11 C 4.214046 3.778455 2.485401 1.345296 2.438638 12 H 3.440142 3.922510 3.497696 2.186350 1.090781 13 H 2.183943 3.395152 3.963085 3.468793 2.134318 14 H 4.870954 4.660271 3.485632 2.138397 2.696196 15 H 4.921725 4.225562 2.778174 2.147185 3.452487 16 H 4.046745 2.703990 2.140020 3.487421 4.665518 17 O 4.972327 4.338758 3.265695 2.982656 3.936961 18 O 6.007575 4.930402 4.027160 4.617132 5.837497 19 S 4.944283 4.052108 3.152869 3.513415 4.588269 6 7 8 9 10 6 C 0.000000 7 H 4.928585 0.000000 8 H 2.182954 5.562755 0.000000 9 H 3.442407 3.717650 2.492139 0.000000 10 C 4.222451 1.080784 4.574802 2.639978 0.000000 11 C 3.673192 2.715717 5.301372 4.657123 2.942651 12 H 2.130849 4.934515 4.305078 5.012142 4.659208 13 H 1.088278 6.011554 2.458102 4.305942 5.308549 14 H 4.038749 3.740998 5.930254 5.611118 4.023611 15 H 4.603624 2.104819 6.005988 4.931439 2.707508 16 H 4.882067 1.795384 4.767054 2.440418 1.080675 17 O 4.797049 3.110422 5.932617 4.930070 3.273152 18 O 6.412315 2.984907 6.819235 4.971997 3.204004 19 S 5.179488 2.787295 5.802608 4.340111 2.785540 11 12 13 14 15 11 C 0.000000 12 H 2.632643 0.000000 13 H 4.570551 2.494710 0.000000 14 H 1.081373 2.428092 4.758220 0.000000 15 H 1.080896 3.713536 5.562082 1.799274 0.000000 16 H 4.023093 5.614773 5.940404 5.103823 3.731148 17 O 2.663370 4.282426 5.678618 3.152398 2.549649 18 O 4.499455 6.473939 7.410221 5.295924 3.922194 19 S 3.521150 5.191359 6.133811 4.273585 3.233536 16 17 18 19 16 H 0.000000 17 O 4.032197 0.000000 18 O 3.283895 2.598016 0.000000 19 S 3.203506 1.415321 1.413719 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927583 0.6343871 0.5613676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7637568499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104577700471E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-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 0.000107709 -0.000097810 -0.000288280 2 6 -0.000009504 0.000045845 0.000009107 3 6 -0.000362992 0.000141803 0.000380474 4 6 -0.000573291 0.000104379 0.000436277 5 6 -0.000549199 -0.000068791 0.000290171 6 6 -0.000171985 -0.000140618 -0.000092098 7 1 -0.000051308 0.000034518 0.000060239 8 1 0.000040792 -0.000007365 -0.000050034 9 1 0.000015398 0.000009482 -0.000005500 10 6 -0.000521483 0.000273721 0.000747405 11 6 -0.000855196 0.000200208 0.000721926 12 1 -0.000067246 -0.000014106 0.000040627 13 1 -0.000007260 -0.000021694 -0.000020538 14 1 -0.000094223 0.000006497 0.000086032 15 1 -0.000069829 0.000025295 0.000062156 16 1 -0.000037709 0.000026847 0.000076636 17 8 0.001375429 0.000195525 -0.000884755 18 8 0.000032217 -0.000859999 -0.000223188 19 16 0.001799680 0.000146263 -0.001346657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799680 RMS 0.000462822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005633111 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.57764 # 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 -2.752849 -1.160136 -0.485715 2 6 0 -1.624328 -1.554105 0.136367 3 6 0 -0.690465 -0.591812 0.744688 4 6 0 -1.028878 0.849307 0.621764 5 6 0 -2.273347 1.193641 -0.084226 6 6 0 -3.086351 0.253495 -0.603786 7 1 0 1.106518 -0.391182 1.904086 8 1 0 -3.450108 -1.875574 -0.920416 9 1 0 -1.364160 -2.608224 0.229832 10 6 0 0.422312 -1.029579 1.363503 11 6 0 -0.236395 1.826112 1.098273 12 1 0 -2.503754 2.256432 -0.168880 13 1 0 -4.007009 0.509848 -1.124418 14 1 0 -0.456173 2.878185 0.979639 15 1 0 0.695158 1.651619 1.617941 16 1 0 0.683751 -2.074882 1.445649 17 8 0 1.633343 1.196785 -0.737875 18 8 0 3.233197 -0.774042 -0.177737 19 16 0 2.088455 -0.142429 -0.714365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347500 0.000000 3 C 2.467855 1.472468 0.000000 4 C 2.869922 2.523205 1.485415 0.000000 5 C 2.435443 2.831960 2.525957 1.471629 0.000000 6 C 1.457230 2.439827 2.876317 2.467826 1.347143 7 H 4.604037 3.454670 2.147931 2.782639 4.229484 8 H 1.089489 2.133918 3.469329 3.957986 3.391764 9 H 2.130123 1.089766 2.187432 3.495790 3.921662 10 C 3.676725 2.443303 1.346420 2.487236 3.782223 11 C 4.214171 3.778557 2.485470 1.345079 2.438749 12 H 3.440257 3.922595 3.497873 2.186407 1.090769 13 H 2.183966 3.395092 3.963165 3.468955 2.134281 14 H 4.871348 4.660568 3.485826 2.138320 2.696594 15 H 4.921391 4.225133 2.777680 2.146712 3.452410 16 H 4.046869 2.704193 2.139933 3.487516 4.665639 17 O 4.985714 4.352484 3.285903 3.009448 3.960997 18 O 6.006386 4.929779 4.034749 4.630308 5.848295 19 S 4.952396 4.062183 3.170675 3.533631 4.605158 6 7 8 9 10 6 C 0.000000 7 H 4.928000 0.000000 8 H 2.183004 5.562740 0.000000 9 H 3.442426 3.717883 2.492193 0.000000 10 C 4.222231 1.080703 4.574673 2.639851 0.000000 11 C 3.673198 2.714617 5.301466 4.657186 2.942655 12 H 2.130802 4.933671 4.305097 5.012237 4.659177 13 H 1.088294 6.010978 2.458047 4.305928 5.308340 14 H 4.039069 3.739702 5.930606 5.611358 4.023644 15 H 4.603329 2.103363 6.005629 4.930913 2.707030 16 H 4.882130 1.795478 4.767261 2.440616 1.080628 17 O 4.814903 3.127162 5.942574 4.939593 3.292276 18 O 6.416701 3.000555 6.814068 4.966491 3.215866 19 S 5.191108 2.807555 5.807059 4.346517 2.807241 11 12 13 14 15 11 C 0.000000 12 H 2.632825 0.000000 13 H 4.570606 2.494671 0.000000 14 H 1.081311 2.428634 4.758626 0.000000 15 H 1.080876 3.713699 5.561884 1.799293 0.000000 16 H 4.023070 5.614906 5.940480 5.103868 3.730500 17 O 2.695072 4.308385 5.695162 3.184814 2.576225 18 O 4.519632 6.488178 7.413849 5.318810 3.943341 19 S 3.544819 5.209651 6.143963 4.297545 3.255693 16 17 18 19 16 H 0.000000 17 O 4.046394 0.000000 18 O 3.290478 2.599509 0.000000 19 S 3.220750 1.414629 1.413273 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822855 0.6309266 0.5593000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3977906421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106786659312E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.98D-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 0.000099685 -0.000091616 -0.000258118 2 6 -0.000001595 0.000045568 0.000004927 3 6 -0.000333989 0.000135850 0.000344796 4 6 -0.000536338 0.000098701 0.000401303 5 6 -0.000516183 -0.000067827 0.000266925 6 6 -0.000166366 -0.000134629 -0.000074814 7 1 -0.000047912 0.000032388 0.000056221 8 1 0.000038196 -0.000006566 -0.000044623 9 1 0.000015491 0.000009592 -0.000005695 10 6 -0.000469940 0.000262662 0.000666615 11 6 -0.000798805 0.000187850 0.000658094 12 1 -0.000063127 -0.000014087 0.000037247 13 1 -0.000007714 -0.000020776 -0.000017404 14 1 -0.000087290 0.000006338 0.000076628 15 1 -0.000066478 0.000024152 0.000059125 16 1 -0.000032616 0.000025728 0.000067022 17 8 0.001305285 0.000188070 -0.000795715 18 8 0.000010600 -0.000802119 -0.000210158 19 16 0.001659097 0.000120721 -0.001232377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659097 RMS 0.000427552 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005849222 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 4.84694 # 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 -2.751371 -1.161600 -0.489550 2 6 0 -1.624331 -1.553515 0.136369 3 6 0 -0.695270 -0.589735 0.749915 4 6 0 -1.036880 0.850930 0.627824 5 6 0 -2.281059 1.192799 -0.080165 6 6 0 -3.089096 0.251340 -0.604955 7 1 0 1.098399 -0.385110 1.912888 8 1 0 -3.444514 -1.878059 -0.929065 9 1 0 -1.361355 -2.607051 0.228651 10 6 0 0.415258 -1.025572 1.373541 11 6 0 -0.248550 1.828917 1.108247 12 1 0 -2.515085 2.254991 -0.162201 13 1 0 -4.009032 0.505972 -1.127733 14 1 0 -0.471893 2.880574 0.993151 15 1 0 0.683412 1.655698 1.627576 16 1 0 0.678316 -2.070311 1.457131 17 8 0 1.648267 1.198890 -0.746760 18 8 0 3.233737 -0.783474 -0.179887 19 16 0 2.097555 -0.141586 -0.721404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467965 1.472570 0.000000 4 C 2.870241 2.523487 1.485638 0.000000 5 C 2.435567 2.832034 2.526101 1.471769 0.000000 6 C 1.457318 2.439795 2.876366 2.467963 1.347098 7 H 4.603844 3.454627 2.147470 2.781834 4.228805 8 H 1.089465 2.133904 3.469451 3.958281 3.391818 9 H 2.130091 1.089775 2.187452 3.496035 3.921745 10 C 3.676568 2.443203 1.346156 2.487179 3.782137 11 C 4.214293 3.778647 2.485526 1.344890 2.438865 12 H 3.440361 3.922665 3.498020 2.186462 1.090756 13 H 2.183984 3.395032 3.963225 3.469101 2.134250 14 H 4.871715 4.660830 3.485988 2.138254 2.696975 15 H 4.921090 4.224739 2.777233 2.146289 3.452353 16 H 4.046984 2.704381 2.139860 3.487592 4.665733 17 O 4.999489 4.366411 3.306264 3.036540 3.985472 18 O 6.005030 4.928874 4.042173 4.643473 5.859058 19 S 4.960471 4.072070 3.188337 3.553898 4.622124 6 7 8 9 10 6 C 0.000000 7 H 4.927445 0.000000 8 H 2.183051 5.562702 0.000000 9 H 3.442439 3.718073 2.492246 0.000000 10 C 4.222019 1.080633 4.574557 2.639735 0.000000 11 C 3.673216 2.713602 5.301557 4.657235 2.942640 12 H 2.130760 4.932889 4.305116 5.012316 4.659132 13 H 1.088310 6.010429 2.457999 4.305913 5.308140 14 H 4.039377 3.738506 5.930935 5.611563 4.023645 15 H 4.603067 2.102026 6.005300 4.930425 2.706594 16 H 4.882177 1.795574 4.767455 2.440802 1.080586 17 O 4.833277 3.144064 5.952921 4.949186 3.311226 18 O 6.421038 3.016300 6.808701 4.960565 3.227316 19 S 5.202817 2.827917 5.811454 4.352607 2.828490 11 12 13 14 15 11 C 0.000000 12 H 2.633013 0.000000 13 H 4.570669 2.494633 0.000000 14 H 1.081255 2.429162 4.759016 0.000000 15 H 1.080861 3.713870 5.561710 1.799318 0.000000 16 H 4.023031 5.615005 5.940538 5.103873 3.729909 17 O 2.726884 4.334808 5.712295 3.217208 2.603284 18 O 4.539845 6.502425 7.417464 5.341625 3.964926 19 S 3.568573 5.228072 6.154254 4.321483 3.278374 16 17 18 19 16 H 0.000000 17 O 4.060248 0.000000 18 O 3.296354 2.600927 0.000000 19 S 3.237320 1.413993 1.412859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720592 0.6274908 0.5572152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0353826389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 0.000061 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108830063779E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-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 0.000091503 -0.000085795 -0.000230092 2 6 0.000005124 0.000044911 0.000001450 3 6 -0.000306990 0.000129629 0.000312363 4 6 -0.000501092 0.000093315 0.000369004 5 6 -0.000483685 -0.000066430 0.000244170 6 6 -0.000160445 -0.000128821 -0.000060045 7 1 -0.000044844 0.000030303 0.000052444 8 1 0.000035565 -0.000005884 -0.000039634 9 1 0.000015458 0.000009667 -0.000005843 10 6 -0.000424882 0.000250969 0.000596774 11 6 -0.000747593 0.000175714 0.000602847 12 1 -0.000059036 -0.000013912 0.000033874 13 1 -0.000008021 -0.000019877 -0.000014702 14 1 -0.000081138 0.000006019 0.000068747 15 1 -0.000063367 0.000022951 0.000056194 16 1 -0.000028328 0.000024613 0.000058882 17 8 0.001238681 0.000180158 -0.000717624 18 8 -0.000009281 -0.000747800 -0.000197758 19 16 0.001532370 0.000100270 -0.001131051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532370 RMS 0.000395769 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096842 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.11624 # 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 -2.749912 -1.163085 -0.493236 2 6 0 -1.624232 -1.552889 0.136321 3 6 0 -0.700040 -0.587592 0.755029 4 6 0 -1.044959 0.852561 0.633828 5 6 0 -2.288840 1.191910 -0.076157 6 6 0 -3.091949 0.249114 -0.605986 7 1 0 1.090206 -0.378990 1.921777 8 1 0 -3.438946 -1.880591 -0.937422 9 1 0 -1.358347 -2.605813 0.227356 10 6 0 0.408375 -1.021451 1.383268 11 6 0 -0.260814 1.831769 1.118134 12 1 0 -2.526510 2.253473 -0.155659 13 1 0 -4.011231 0.501981 -1.130799 14 1 0 -0.487664 2.882973 1.006298 15 1 0 0.671343 1.659909 1.637539 16 1 0 0.673210 -2.065606 1.468050 17 8 0 1.663533 1.201094 -0.755421 18 8 0 3.234090 -0.793002 -0.182044 19 16 0 2.106613 -0.140799 -0.728400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468062 1.472661 0.000000 4 C 2.870534 2.523739 1.485833 0.000000 5 C 2.435682 2.832097 2.526220 1.471896 0.000000 6 C 1.457397 2.439759 2.876398 2.468087 1.347059 7 H 4.603650 3.454571 2.147043 2.781089 4.228170 8 H 1.089442 2.133893 3.469559 3.958550 3.391870 9 H 2.130063 1.089785 2.187469 3.496252 3.921816 10 C 3.676425 2.443112 1.345920 2.487119 3.782045 11 C 4.214412 3.778726 2.485573 1.344724 2.438983 12 H 3.440455 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394974 3.963269 3.469234 2.134221 14 H 4.872058 4.661064 3.486124 2.138196 2.697338 15 H 4.920821 4.224380 2.776828 2.145912 3.452312 16 H 4.047091 2.704555 2.139799 3.487654 4.665804 17 O 5.013639 4.380528 3.326760 3.063889 4.010329 18 O 6.003506 4.927685 4.049405 4.656585 5.869740 19 S 4.968521 4.081782 3.205852 3.574190 4.639131 6 7 8 9 10 6 C 0.000000 7 H 4.926917 0.000000 8 H 2.183094 5.562646 0.000000 9 H 3.442447 3.718226 2.492298 0.000000 10 C 4.221816 1.080574 4.574451 2.639629 0.000000 11 C 3.673242 2.712665 5.301645 4.657273 2.942613 12 H 2.130720 4.932164 4.305133 5.012381 4.659075 13 H 1.088324 6.009907 2.457957 4.305898 5.307946 14 H 4.039674 3.737402 5.931243 5.611738 4.023620 15 H 4.602837 2.100797 6.005000 4.929973 2.706196 16 H 4.882210 1.795669 4.767635 2.440976 1.080549 17 O 4.852134 3.161132 5.963656 4.958845 3.330033 18 O 6.425302 3.032113 6.803151 4.954227 3.238373 19 S 5.214600 2.848378 5.815822 4.358406 2.849334 11 12 13 14 15 11 C 0.000000 12 H 2.633204 0.000000 13 H 4.570739 2.494597 0.000000 14 H 1.081202 2.429672 4.759393 0.000000 15 H 1.080849 3.714047 5.561563 1.799347 0.000000 16 H 4.022980 5.615077 5.940581 5.103849 3.729369 17 O 2.758817 4.361614 5.729975 3.249619 2.630819 18 O 4.560070 6.516612 7.421038 5.364364 3.986894 19 S 3.592411 5.246561 6.164665 4.345417 3.301547 16 17 18 19 16 H 0.000000 17 O 4.073805 0.000000 18 O 3.301581 2.602274 0.000000 19 S 3.253293 1.413409 1.412473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620656 0.6240820 0.5551166 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6766424398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110723931892E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-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=5.78D-08 Max=6.01D-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 0.000083594 -0.000080339 -0.000204561 2 6 0.000010512 0.000043923 -0.000001000 3 6 -0.000282242 0.000123185 0.000283426 4 6 -0.000467741 0.000088096 0.000339523 5 6 -0.000452083 -0.000064737 0.000222426 6 6 -0.000154017 -0.000123141 -0.000047853 7 1 -0.000042069 0.000028270 0.000048917 8 1 0.000033001 -0.000005293 -0.000035120 9 1 0.000015270 0.000009700 -0.000005874 10 6 -0.000385524 0.000238855 0.000536493 11 6 -0.000700507 0.000163747 0.000554406 12 1 -0.000055046 -0.000013614 0.000030625 13 1 -0.000008152 -0.000018988 -0.000012433 14 1 -0.000075578 0.000005592 0.000062039 15 1 -0.000060430 0.000021696 0.000053318 16 1 -0.000024728 0.000023505 0.000051997 17 8 0.001175169 0.000171996 -0.000648724 18 8 -0.000027624 -0.000696763 -0.000186159 19 16 0.001418194 0.000084312 -0.001041444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418194 RMS 0.000367067 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006378210 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 5.38555 # 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 -2.748478 -1.164588 -0.496764 2 6 0 -1.624042 -1.552231 0.136234 3 6 0 -0.704770 -0.585395 0.760036 4 6 0 -1.053095 0.854193 0.639771 5 6 0 -2.296662 1.190979 -0.072224 6 6 0 -3.094893 0.246824 -0.606896 7 1 0 1.081945 -0.372837 1.930747 8 1 0 -3.433424 -1.883161 -0.945470 9 1 0 -1.355159 -2.604514 0.225969 10 6 0 0.401645 -1.017236 1.392720 11 6 0 -0.273177 1.834651 1.127950 12 1 0 -2.537981 2.251884 -0.149296 13 1 0 -4.013580 0.497886 -1.133642 14 1 0 -0.503486 2.885369 1.019133 15 1 0 0.658978 1.664223 1.647811 16 1 0 0.668395 -2.060791 1.478469 17 8 0 1.679115 1.203392 -0.763868 18 8 0 3.234246 -0.802609 -0.184202 19 16 0 2.115628 -0.140055 -0.735368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347334 0.000000 3 C 2.468148 1.472740 0.000000 4 C 2.870803 2.523966 1.486004 0.000000 5 C 2.435788 2.832150 2.526318 1.472012 0.000000 6 C 1.457469 2.439722 2.876418 2.468200 1.347024 7 H 4.603457 3.454506 2.146647 2.780399 4.227576 8 H 1.089420 2.133884 3.469654 3.958795 3.391920 9 H 2.130040 1.089794 2.187482 3.496445 3.921876 10 C 3.676294 2.443028 1.345708 2.487056 3.781948 11 C 4.214528 3.778798 2.485610 1.344578 2.439103 12 H 3.440541 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394917 3.963299 3.469355 2.134197 14 H 4.872380 4.661272 3.486238 2.138145 2.697684 15 H 4.920582 4.224053 2.776461 2.145574 3.452287 16 H 4.047190 2.704717 2.139748 3.487703 4.665856 17 O 5.028145 4.394825 3.347379 3.091458 4.035508 18 O 6.001809 4.926214 4.056429 4.669606 5.880296 19 S 4.976557 4.091340 3.223228 3.594488 4.656148 6 7 8 9 10 6 C 0.000000 7 H 4.926417 0.000000 8 H 2.183134 5.562576 0.000000 9 H 3.442451 3.718350 2.492349 0.000000 10 C 4.221621 1.080524 4.574353 2.639530 0.000000 11 C 3.673277 2.711797 5.301732 4.657300 2.942575 12 H 2.130684 4.931491 4.305150 5.012434 4.659009 13 H 1.088339 6.009411 2.457921 4.305884 5.307760 14 H 4.039960 3.736381 5.931533 5.611887 4.023576 15 H 4.602637 2.099659 6.004731 4.929554 2.705830 16 H 4.882230 1.795763 4.767803 2.441139 1.080516 17 O 4.871428 3.178374 5.974767 4.968575 3.348729 18 O 6.429462 3.047969 6.797422 4.947499 3.249058 19 S 5.226443 2.868946 5.820183 4.363953 2.869833 11 12 13 14 15 11 C 0.000000 12 H 2.633397 0.000000 13 H 4.570816 2.494562 0.000000 14 H 1.081153 2.430164 4.759756 0.000000 15 H 1.080839 3.714227 5.561441 1.799377 0.000000 16 H 4.022920 5.615125 5.940610 5.103802 3.728873 17 O 2.790862 4.388728 5.748152 3.282056 2.658804 18 O 4.580273 6.530678 7.424535 5.387007 4.009182 19 S 3.616325 5.265067 6.175175 4.369351 3.325175 16 17 18 19 16 H 0.000000 17 O 4.087116 0.000000 18 O 3.306220 2.603553 0.000000 19 S 3.268759 1.412872 1.412115 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522878 0.6207021 0.5530078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3216594819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112482209549E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076250 -0.000075246 -0.000181652 2 6 0.000014504 0.000042637 -0.000002294 3 6 -0.000259800 0.000116539 0.000258008 4 6 -0.000436331 0.000082973 0.000312796 5 6 -0.000421656 -0.000062869 0.000202014 6 6 -0.000146962 -0.000117521 -0.000038132 7 1 -0.000039558 0.000026287 0.000045646 8 1 0.000030571 -0.000004767 -0.000031091 9 1 0.000014922 0.000009679 -0.000005756 10 6 -0.000351186 0.000226451 0.000484564 11 6 -0.000656686 0.000151956 0.000511282 12 1 -0.000051201 -0.000013230 0.000027567 13 1 -0.000008099 -0.000018102 -0.000010580 14 1 -0.000070474 0.000005100 0.000056225 15 1 -0.000057604 0.000020398 0.000050446 16 1 -0.000021721 0.000022404 0.000046185 17 8 0.001114370 0.000163747 -0.000587408 18 8 -0.000044585 -0.000648697 -0.000175487 19 16 0.001315247 0.000072262 -0.000962331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315247 RMS 0.000341064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703706 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.65485 # 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 -2.747071 -1.166107 -0.500136 2 6 0 -1.623776 -1.551548 0.136127 3 6 0 -0.709461 -0.583156 0.764949 4 6 0 -1.061273 0.855819 0.645653 5 6 0 -2.304500 1.190006 -0.068377 6 6 0 -3.097908 0.244476 -0.607703 7 1 0 1.073620 -0.366668 1.939799 8 1 0 -3.427957 -1.885765 -0.953211 9 1 0 -1.351821 -2.603164 0.224522 10 6 0 0.395047 -1.012949 1.401935 11 6 0 -0.285623 1.837549 1.137705 12 1 0 -2.549455 2.250230 -0.143135 13 1 0 -4.016049 0.493699 -1.136301 14 1 0 -0.519345 2.887753 1.031688 15 1 0 0.646351 1.668613 1.658360 16 1 0 0.663831 -2.055888 1.488460 17 8 0 1.694985 1.205780 -0.772105 18 8 0 3.234192 -0.812279 -0.186361 19 16 0 2.124605 -0.139339 -0.742323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468224 1.472810 0.000000 4 C 2.871051 2.524171 1.486153 0.000000 5 C 2.435888 2.832194 2.526397 1.472119 0.000000 6 C 1.457533 2.439682 2.876426 2.468303 1.346994 7 H 4.603268 3.454435 2.146281 2.779759 4.227021 8 H 1.089399 2.133876 3.469738 3.959020 3.391969 9 H 2.130020 1.089802 2.187492 3.496617 3.921928 10 C 3.676172 2.442949 1.345515 2.486991 3.781849 11 C 4.214642 3.778861 2.485639 1.344449 2.439224 12 H 3.440620 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394861 3.963318 3.469465 2.134175 14 H 4.872683 4.661458 3.486331 2.138099 2.698012 15 H 4.920372 4.223754 2.776126 2.145272 3.452276 16 H 4.047281 2.704867 2.139705 3.487742 4.665893 17 O 5.042984 4.409299 3.368114 3.119210 4.060956 18 O 5.999930 4.924466 4.063236 4.682501 5.890685 19 S 4.984591 4.100777 3.240490 3.614780 4.673151 6 7 8 9 10 6 C 0.000000 7 H 4.925943 0.000000 8 H 2.183171 5.562496 0.000000 9 H 3.442451 3.718449 2.492399 0.000000 10 C 4.221433 1.080481 4.574262 2.639438 0.000000 11 C 3.673320 2.710991 5.301817 4.657319 2.942528 12 H 2.130651 4.930867 4.305165 5.012478 4.658935 13 H 1.088352 6.008940 2.457890 4.305869 5.307579 14 H 4.040236 3.735433 5.931806 5.612014 4.023515 15 H 4.602465 2.098603 6.004489 4.929164 2.705491 16 H 4.882238 1.795856 4.767958 2.441292 1.080487 17 O 4.891110 3.195796 5.986233 4.978389 3.367351 18 O 6.433486 3.063853 6.791513 4.940406 3.259402 19 S 5.238328 2.889641 5.824554 4.369298 2.890054 11 12 13 14 15 11 C 0.000000 12 H 2.633590 0.000000 13 H 4.570899 2.494529 0.000000 14 H 1.081108 2.430636 4.760106 0.000000 15 H 1.080831 3.714410 5.561342 1.799408 0.000000 16 H 4.022853 5.615155 5.940626 5.103737 3.728415 17 O 2.822997 4.416079 5.766768 3.314508 2.687194 18 O 4.600416 6.544571 7.427917 5.409521 4.031717 19 S 3.640301 5.283551 6.185757 4.393276 3.349210 16 17 18 19 16 H 0.000000 17 O 4.100233 0.000000 18 O 3.310338 2.604768 0.000000 19 S 3.283810 1.412376 1.411780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427074 0.6173528 0.5508925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9704943843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 0.000058 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114116951596E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069616 -0.000070501 -0.000161318 2 6 0.000017159 0.000041084 -0.000002455 3 6 -0.000239633 0.000109721 0.000235949 4 6 -0.000406821 0.000077864 0.000288625 5 6 -0.000392554 -0.000060926 0.000183082 6 6 -0.000139287 -0.000111911 -0.000030665 7 1 -0.000037282 0.000024361 0.000042636 8 1 0.000028320 -0.000004287 -0.000027529 9 1 0.000014425 0.000009595 -0.000005485 10 6 -0.000321288 0.000213841 0.000439938 11 6 -0.000615440 0.000140403 0.000472264 12 1 -0.000047530 -0.000012791 0.000024738 13 1 -0.000007870 -0.000017216 -0.000009097 14 1 -0.000065720 0.000004578 0.000051093 15 1 -0.000054841 0.000019080 0.000047546 16 1 -0.000019228 0.000021299 0.000041293 17 8 0.001055975 0.000155594 -0.000532267 18 8 -0.000060313 -0.000603288 -0.000165845 19 16 0.001222313 0.000063500 -0.000892504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222313 RMS 0.000317409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007084149 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 5.92416 # 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 -2.745692 -1.167642 -0.503358 2 6 0 -1.623448 -1.550845 0.136020 3 6 0 -0.714121 -0.580889 0.769789 4 6 0 -1.069479 0.857430 0.651475 5 6 0 -2.312333 1.188992 -0.064628 6 6 0 -3.100972 0.242077 -0.608430 7 1 0 1.065229 -0.360500 1.948944 8 1 0 -3.422548 -1.888396 -0.960658 9 1 0 -1.348368 -2.601771 0.223054 10 6 0 0.388555 -1.008612 1.410960 11 6 0 -0.298130 1.840448 1.147394 12 1 0 -2.560900 2.248516 -0.137191 13 1 0 -4.018601 0.489434 -1.138818 14 1 0 -0.535219 2.890112 1.043980 15 1 0 0.633501 1.673050 1.669145 16 1 0 0.659476 -2.050920 1.498094 17 8 0 1.711119 1.208257 -0.780129 18 8 0 3.233914 -0.821996 -0.188520 19 16 0 2.133551 -0.138632 -0.749285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.468291 1.472872 0.000000 4 C 2.871279 2.524355 1.486284 0.000000 5 C 2.435982 2.832231 2.526462 1.472216 0.000000 6 C 1.457591 2.439642 2.876424 2.468397 1.346968 7 H 4.603083 3.454359 2.145941 2.779165 4.226502 8 H 1.089378 2.133871 3.469812 3.959226 3.392015 9 H 2.130003 1.089811 2.187499 3.496770 3.921973 10 C 3.676058 2.442876 1.345341 2.486925 3.781748 11 C 4.214753 3.778917 2.485660 1.344336 2.439345 12 H 3.440692 3.922832 3.498391 2.186652 1.090707 13 H 2.184035 3.394806 3.963327 3.469566 2.134155 14 H 4.872968 4.661624 3.486407 2.138057 2.698324 15 H 4.920187 4.223481 2.775819 2.145001 3.452277 16 H 4.047364 2.705007 2.139670 3.487772 4.665916 17 O 5.058128 4.423947 3.388965 3.147109 4.086622 18 O 5.997856 4.922449 4.069824 4.695238 5.900870 19 S 4.992630 4.110128 3.257670 3.635062 4.690120 6 7 8 9 10 6 C 0.000000 7 H 4.925493 0.000000 8 H 2.183206 5.562408 0.000000 9 H 3.442449 3.718527 2.492448 0.000000 10 C 4.221251 1.080446 4.574177 2.639352 0.000000 11 C 3.673368 2.710239 5.301901 4.657329 2.942472 12 H 2.130621 4.930287 4.305180 5.012514 4.658856 13 H 1.088366 6.008493 2.457864 4.305855 5.307404 14 H 4.040500 3.734550 5.932064 5.612122 4.023441 15 H 4.602317 2.097617 6.004273 4.928801 2.705174 16 H 4.882238 1.795946 4.768102 2.441435 1.080461 17 O 4.911131 3.213411 5.998032 4.988302 3.385935 18 O 6.437340 3.079761 6.785417 4.932981 3.269439 19 S 5.250239 2.910494 5.828944 4.374501 2.910075 11 12 13 14 15 11 C 0.000000 12 H 2.633782 0.000000 13 H 4.570986 2.494498 0.000000 14 H 1.081065 2.431089 4.760443 0.000000 15 H 1.080825 3.714594 5.561264 1.799438 0.000000 16 H 4.022778 5.615169 5.940632 5.103657 3.727986 17 O 2.855186 4.443608 5.785764 3.346945 2.715923 18 O 4.620455 6.558242 7.431143 5.431865 4.054420 19 S 3.664317 5.301981 6.196384 4.417173 3.373595 16 17 18 19 16 H 0.000000 17 O 4.113209 0.000000 18 O 3.314008 2.605923 0.000000 19 S 3.298553 1.411918 1.411468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7333039 0.6140350 0.5487739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6231748636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 0.000057 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115638558040E-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=6.14D-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=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063734 -0.000066072 -0.000143411 2 6 0.000018593 0.000039283 -0.000001588 3 6 -0.000221596 0.000102748 0.000216964 4 6 -0.000379114 0.000072738 0.000266728 5 6 -0.000364852 -0.000058969 0.000165640 6 6 -0.000131072 -0.000106315 -0.000025132 7 1 -0.000035225 0.000022491 0.000039899 8 1 0.000026264 -0.000003837 -0.000024396 9 1 0.000013798 0.000009443 -0.000005071 10 6 -0.000295358 0.000201092 0.000401720 11 6 -0.000576242 0.000129155 0.000436388 12 1 -0.000044043 -0.000012324 0.000022151 13 1 -0.000007487 -0.000016327 -0.000007937 14 1 -0.000061238 0.000004051 0.000046483 15 1 -0.000052103 0.000017758 0.000044606 16 1 -0.000017181 0.000020185 0.000037194 17 8 0.000999767 0.000147644 -0.000482115 18 8 -0.000074903 -0.000560292 -0.000157289 19 16 0.001138257 0.000057546 -0.000830836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138257 RMS 0.000295800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007538163 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.19347 # 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 -2.744336 -1.169191 -0.506438 2 6 0 -1.623076 -1.550131 0.135934 3 6 0 -0.718759 -0.578608 0.774580 4 6 0 -1.077702 0.859020 0.657243 5 6 0 -2.320140 1.187940 -0.060980 6 6 0 -3.104063 0.239632 -0.609101 7 1 0 1.056761 -0.354353 1.958197 8 1 0 -3.417196 -1.891047 -0.967831 9 1 0 -1.344836 -2.600346 0.221606 10 6 0 0.382141 -1.004247 1.419844 11 6 0 -0.310672 1.843331 1.157008 12 1 0 -2.572285 2.246745 -0.131471 13 1 0 -4.021202 0.485102 -1.141237 14 1 0 -0.551076 2.892435 1.056008 15 1 0 0.620475 1.677508 1.680112 16 1 0 0.655280 -2.045912 1.507450 17 8 0 1.727490 1.210822 -0.787933 18 8 0 3.233399 -0.831749 -0.190685 19 16 0 2.142472 -0.137918 -0.756277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347212 0.000000 3 C 2.468351 1.472927 0.000000 4 C 2.871491 2.524521 1.486399 0.000000 5 C 2.436070 2.832262 2.526514 1.472306 0.000000 6 C 1.457643 2.439601 2.876416 2.468483 1.346945 7 H 4.602904 3.454281 2.145626 2.778612 4.226015 8 H 1.089358 2.133867 3.469878 3.959415 3.392060 9 H 2.129989 1.089820 2.187504 3.496906 3.922012 10 C 3.675952 2.442808 1.345182 2.486858 3.781646 11 C 4.214862 3.778966 2.485674 1.344235 2.439466 12 H 3.440759 3.922853 3.498444 2.186694 1.090695 13 H 2.184042 3.394753 3.963328 3.469659 2.134138 14 H 4.873236 4.661772 3.486468 2.138019 2.698621 15 H 4.920025 4.223229 2.775535 2.144758 3.452288 16 H 4.047440 2.705136 2.139640 3.487794 4.665929 17 O 5.073552 4.438771 3.409933 3.175122 4.112456 18 O 5.995572 4.920173 4.076195 4.707788 5.910817 19 S 5.000684 4.119434 3.274809 3.655331 4.707042 6 7 8 9 10 6 C 0.000000 7 H 4.925068 0.000000 8 H 2.183239 5.562316 0.000000 9 H 3.442445 3.718589 2.492497 0.000000 10 C 4.221074 1.080415 4.574098 2.639272 0.000000 11 C 3.673421 2.709538 5.301982 4.657332 2.942409 12 H 2.130592 4.929746 4.305194 5.012543 4.658772 13 H 1.088379 6.008068 2.457840 4.305840 5.307233 14 H 4.040754 3.733727 5.932307 5.612212 4.023356 15 H 4.602191 2.096696 6.004080 4.928460 2.704875 16 H 4.882229 1.796032 4.768235 2.441568 1.080438 17 O 4.931440 3.231235 6.010138 4.998336 3.404523 18 O 6.440990 3.095699 6.779121 4.925257 3.279212 19 S 5.262161 2.931550 5.833364 4.379626 2.929982 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571077 2.494469 0.000000 14 H 1.081024 2.431524 4.760768 0.000000 15 H 1.080819 3.714778 5.561205 1.799468 0.000000 16 H 4.022697 5.615171 5.940628 5.103564 3.727584 17 O 2.887381 4.471258 5.805080 3.379319 2.744908 18 O 4.640342 6.571651 7.434170 5.453993 4.077208 19 S 3.688350 5.320333 6.207030 4.441015 3.398270 16 17 18 19 16 H 0.000000 17 O 4.126104 0.000000 18 O 3.317311 2.607022 0.000000 19 S 3.313102 1.411493 1.411176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240565 0.6107493 0.5466550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2796946591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117056041510E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-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 0.000058568 -0.000061956 -0.000127689 2 6 0.000018981 0.000037268 0.000000112 3 6 -0.000205524 0.000095632 0.000200742 4 6 -0.000353091 0.000067566 0.000246768 5 6 -0.000338580 -0.000057058 0.000149662 6 6 -0.000122455 -0.000100727 -0.000021204 7 1 -0.000033371 0.000020675 0.000037425 8 1 0.000024405 -0.000003404 -0.000021650 9 1 0.000013066 0.000009223 -0.000004547 10 6 -0.000272984 0.000188266 0.000369148 11 6 -0.000538699 0.000118296 0.000402917 12 1 -0.000040746 -0.000011843 0.000019803 13 1 -0.000006979 -0.000015439 -0.000007041 14 1 -0.000056973 0.000003547 0.000042273 15 1 -0.000049362 0.000016448 0.000041626 16 1 -0.000015532 0.000019061 0.000033785 17 8 0.000945586 0.000140039 -0.000435998 18 8 -0.000088486 -0.000519494 -0.000149877 19 16 0.001062175 0.000053899 -0.000776256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062175 RMS 0.000275984 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008070634 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.46277 # 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 -2.743000 -1.170753 -0.509387 2 6 0 -1.622678 -1.549414 0.135892 3 6 0 -0.723386 -0.576328 0.779349 4 6 0 -1.085929 0.860577 0.662958 5 6 0 -2.327905 1.186848 -0.057438 6 6 0 -3.107160 0.237146 -0.609737 7 1 0 1.048202 -0.348249 1.967587 8 1 0 -3.411895 -1.893713 -0.974755 9 1 0 -1.341260 -2.598899 0.220218 10 6 0 0.375771 -0.999876 1.428643 11 6 0 -0.323221 1.846186 1.166527 12 1 0 -2.583587 2.244921 -0.125974 13 1 0 -4.023816 0.480717 -1.143600 14 1 0 -0.566879 2.894711 1.067757 15 1 0 0.607321 1.681963 1.691199 16 1 0 0.651190 -2.040890 1.516610 17 8 0 1.744075 1.213478 -0.795501 18 8 0 3.232635 -0.841524 -0.192862 19 16 0 2.151379 -0.137177 -0.763321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468405 1.472977 0.000000 4 C 2.871686 2.524670 1.486500 0.000000 5 C 2.436153 2.832287 2.526556 1.472389 0.000000 6 C 1.457691 2.439559 2.876401 2.468561 1.346924 7 H 4.602731 3.454202 2.145333 2.778099 4.225559 8 H 1.089339 2.133864 3.469938 3.959589 3.392103 9 H 2.129977 1.089828 2.187508 3.497026 3.922046 10 C 3.675853 2.442744 1.345036 2.486791 3.781543 11 C 4.214966 3.779008 2.485682 1.344146 2.439585 12 H 3.440820 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394701 3.963322 3.469745 2.134123 14 H 4.873488 4.661903 3.486515 2.137984 2.698902 15 H 4.919880 4.222994 2.775272 2.144539 3.452307 16 H 4.047509 2.705256 2.139615 3.487810 4.665933 17 O 5.089229 4.453772 3.431023 3.203211 4.138414 18 O 5.993063 4.917647 4.082355 4.720124 5.920494 19 S 5.008763 4.128741 3.291954 3.675588 4.723908 6 7 8 9 10 6 C 0.000000 7 H 4.924665 0.000000 8 H 2.183269 5.562221 0.000000 9 H 3.442438 3.718637 2.492544 0.000000 10 C 4.220904 1.080390 4.574023 2.639197 0.000000 11 C 3.673478 2.708882 5.302060 4.657326 2.942340 12 H 2.130566 4.929242 4.305208 5.012566 4.658685 13 H 1.088391 6.007665 2.457819 4.305827 5.307067 14 H 4.040998 3.732958 5.932536 5.612285 4.023263 15 H 4.602084 2.095836 6.003905 4.928137 2.704591 16 H 4.882213 1.796116 4.768357 2.441693 1.080418 17 O 4.951991 3.249290 6.022524 5.008512 3.423157 18 O 6.444402 3.111689 6.772610 4.917268 3.288772 19 S 5.274082 2.952865 5.837820 4.384741 2.949871 11 12 13 14 15 11 C 0.000000 12 H 2.634161 0.000000 13 H 4.571170 2.494441 0.000000 14 H 1.080986 2.431940 4.761080 0.000000 15 H 1.080814 3.714962 5.561161 1.799496 0.000000 16 H 4.022610 5.615162 5.940615 5.103462 3.727203 17 O 2.919519 4.498978 5.824661 3.411567 2.774052 18 O 4.660026 6.584760 7.436956 5.475849 4.099993 19 S 3.712370 5.338587 6.217672 4.464765 3.423165 16 17 18 19 16 H 0.000000 17 O 4.138981 0.000000 18 O 3.320336 2.608068 0.000000 19 S 3.327578 1.411099 1.410901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149441 0.6074961 0.5445384 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9400197363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118377304960E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054041 -0.000058134 -0.000113901 2 6 0.000018506 0.000035063 0.000002429 3 6 -0.000191214 0.000088389 0.000186935 4 6 -0.000328628 0.000062354 0.000228439 5 6 -0.000313726 -0.000055219 0.000135043 6 6 -0.000113613 -0.000095189 -0.000018518 7 1 -0.000031721 0.000018916 0.000035229 8 1 0.000022733 -0.000002985 -0.000019244 9 1 0.000012258 0.000008937 -0.000003939 10 6 -0.000253830 0.000175427 0.000341533 11 6 -0.000502550 0.000107901 0.000371318 12 1 -0.000037640 -0.000011362 0.000017680 13 1 -0.000006381 -0.000014555 -0.000006353 14 1 -0.000052887 0.000003081 0.000038376 15 1 -0.000046604 0.000015168 0.000038622 16 1 -0.000014229 0.000017922 0.000030976 17 8 0.000893387 0.000132875 -0.000393187 18 8 -0.000101134 -0.000480742 -0.000143624 19 16 0.000993232 0.000052151 -0.000727814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993232 RMS 0.000257758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008694288 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 6.73208 # 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 -2.741681 -1.172328 -0.512217 2 6 0 -1.622272 -1.548703 0.135914 3 6 0 -0.728016 -0.574064 0.784124 4 6 0 -1.094148 0.862094 0.668622 5 6 0 -2.335614 1.185716 -0.054001 6 6 0 -3.110243 0.234626 -0.610359 7 1 0 1.039530 -0.342211 1.977150 8 1 0 -3.406639 -1.896389 -0.981456 9 1 0 -1.337675 -2.597444 0.218927 10 6 0 0.369409 -0.995526 1.437414 11 6 0 -0.335743 1.848999 1.175926 12 1 0 -2.594785 2.243045 -0.120700 13 1 0 -4.026414 0.476290 -1.145942 14 1 0 -0.582586 2.896932 1.079201 15 1 0 0.594095 1.686393 1.702338 16 1 0 0.647148 -2.035880 1.525663 17 8 0 1.760850 1.216227 -0.802815 18 8 0 3.231609 -0.851310 -0.195061 19 16 0 2.160283 -0.136390 -0.770442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347148 0.000000 3 C 2.468454 1.473021 0.000000 4 C 2.871867 2.524804 1.486588 0.000000 5 C 2.436231 2.832309 2.526588 1.472465 0.000000 6 C 1.457734 2.439517 2.876381 2.468633 1.346907 7 H 4.602564 3.454123 2.145061 2.777621 4.225131 8 H 1.089321 2.133862 3.469991 3.959748 3.392144 9 H 2.129967 1.089836 2.187509 3.497132 3.922075 10 C 3.675759 2.442683 1.344902 2.486723 3.781439 11 C 4.215066 3.779042 2.485683 1.344067 2.439702 12 H 3.440877 3.922880 3.498519 2.186770 1.090671 13 H 2.184053 3.394651 3.963310 3.469823 2.134110 14 H 4.873723 4.662018 3.486551 2.137951 2.699170 15 H 4.919750 4.222773 2.775025 2.144342 3.452332 16 H 4.047572 2.705367 2.139594 3.487820 4.665928 17 O 5.105137 4.468955 3.452241 3.231339 4.164453 18 O 5.990312 4.914881 4.088313 4.732217 5.929869 19 S 5.016881 4.138095 3.309155 3.695836 4.740711 6 7 8 9 10 6 C 0.000000 7 H 4.924283 0.000000 8 H 2.183297 5.562126 0.000000 9 H 3.442431 3.718673 2.492591 0.000000 10 C 4.220738 1.080369 4.573951 2.639127 0.000000 11 C 3.673536 2.708271 5.302134 4.657313 2.942267 12 H 2.130542 4.928769 4.305220 5.012584 4.658595 13 H 1.088403 6.007282 2.457801 4.305813 5.306905 14 H 4.041230 3.732240 5.932749 5.612343 4.023163 15 H 4.601991 2.095034 6.003745 4.927830 2.704322 16 H 4.882190 1.796196 4.768469 2.441810 1.080400 17 O 4.972738 3.267604 6.035166 5.018854 3.441886 18 O 6.447544 3.127761 6.765866 4.909045 3.298175 19 S 5.285993 2.974510 5.842323 4.389914 2.969843 11 12 13 14 15 11 C 0.000000 12 H 2.634347 0.000000 13 H 4.571264 2.494415 0.000000 14 H 1.080949 2.432340 4.761379 0.000000 15 H 1.080809 3.715143 5.561129 1.799522 0.000000 16 H 4.022521 5.615144 5.940594 5.103352 3.726841 17 O 2.951528 4.526720 5.844456 3.443609 2.803241 18 O 4.679452 6.597532 7.439462 5.497376 4.122686 19 S 3.736344 5.356729 6.228290 4.488380 3.448206 16 17 18 19 16 H 0.000000 17 O 4.151908 0.000000 18 O 3.323181 2.609063 0.000000 19 S 3.342115 1.410733 1.410643 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059461 0.6042754 0.5424263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6040931077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000487 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119609407978E-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=6.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050064 -0.000054605 -0.000101810 2 6 0.000017349 0.000032696 0.000005174 3 6 -0.000178467 0.000081063 0.000175199 4 6 -0.000305626 0.000057100 0.000211482 5 6 -0.000290280 -0.000053472 0.000121698 6 6 -0.000104731 -0.000089738 -0.000016777 7 1 -0.000030261 0.000017214 0.000033293 8 1 0.000021229 -0.000002579 -0.000017129 9 1 0.000011402 0.000008595 -0.000003279 10 6 -0.000237604 0.000162645 0.000318289 11 6 -0.000467623 0.000098038 0.000341215 12 1 -0.000034716 -0.000010886 0.000015769 13 1 -0.000005728 -0.000013683 -0.000005823 14 1 -0.000048959 0.000002666 0.000034734 15 1 -0.000043825 0.000013933 0.000035616 16 1 -0.000013238 0.000016767 0.000028691 17 8 0.000843180 0.000126212 -0.000353169 18 8 -0.000112939 -0.000443940 -0.000138534 19 16 0.000930774 0.000051974 -0.000684640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930774 RMS 0.000240967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009417309 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.00139 # 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 -2.740375 -1.173916 -0.514937 2 6 0 -1.621874 -1.548007 0.136019 3 6 0 -0.732665 -0.571832 0.788932 4 6 0 -1.102348 0.863561 0.674234 5 6 0 -2.343251 1.184543 -0.050672 6 6 0 -3.113296 0.232074 -0.610983 7 1 0 1.030715 -0.336263 1.986931 8 1 0 -3.401421 -1.899070 -0.987960 9 1 0 -1.334114 -2.595992 0.217767 10 6 0 0.363014 -0.991220 1.446222 11 6 0 -0.348199 1.851757 1.185170 12 1 0 -2.605859 2.241119 -0.115644 13 1 0 -4.028968 0.471833 -1.148294 14 1 0 -0.598144 2.899089 1.090303 15 1 0 0.580855 1.690779 1.713453 16 1 0 0.643091 -2.030910 1.534700 17 8 0 1.777793 1.219076 -0.809848 18 8 0 3.230306 -0.861099 -0.197294 19 16 0 2.169195 -0.135536 -0.777663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468498 1.473060 0.000000 4 C 2.872033 2.524925 1.486665 0.000000 5 C 2.436305 2.832326 2.526613 1.472534 0.000000 6 C 1.457774 2.439476 2.876357 2.468698 1.346891 7 H 4.602405 3.454045 2.144808 2.777176 4.224727 8 H 1.089302 2.133861 3.470038 3.959893 3.392183 9 H 2.129959 1.089845 2.187509 3.497226 3.922100 10 C 3.675670 2.442626 1.344778 2.486657 3.781336 11 C 4.215159 3.779069 2.485679 1.343996 2.439817 12 H 3.440930 3.922886 3.498543 2.186805 1.090659 13 H 2.184057 3.394601 3.963294 3.469895 2.134098 14 H 4.873943 4.662118 3.486576 2.137921 2.699423 15 H 4.919631 4.222564 2.774794 2.144163 3.452362 16 H 4.047628 2.705470 2.139575 3.487825 4.665917 17 O 5.121253 4.484323 3.473593 3.259464 4.190530 18 O 5.987302 4.911882 4.094075 4.744039 5.938913 19 S 5.025050 4.147540 3.326464 3.716072 4.757446 6 7 8 9 10 6 C 0.000000 7 H 4.923920 0.000000 8 H 2.183324 5.562029 0.000000 9 H 3.442423 3.718701 2.492636 0.000000 10 C 4.220577 1.080351 4.573883 2.639061 0.000000 11 C 3.673594 2.707704 5.302203 4.657292 2.942191 12 H 2.130520 4.928325 4.305231 5.012598 4.658502 13 H 1.088414 6.006917 2.457784 4.305800 5.306745 14 H 4.041451 3.731572 5.932947 5.612387 4.023059 15 H 4.601909 2.094293 6.003596 4.927534 2.704068 16 H 4.882161 1.796272 4.768571 2.441919 1.080383 17 O 4.993643 3.286211 6.048042 5.029385 3.460760 18 O 6.450384 3.143961 6.758871 4.900619 3.307482 19 S 5.297888 2.996566 5.846882 4.395213 2.990008 11 12 13 14 15 11 C 0.000000 12 H 2.634529 0.000000 13 H 4.571357 2.494390 0.000000 14 H 1.080914 2.432725 4.761664 0.000000 15 H 1.080805 3.715321 5.561105 1.799546 0.000000 16 H 4.022429 5.615117 5.940565 5.103239 3.726499 17 O 2.983325 4.554437 5.864418 3.475356 2.832352 18 O 4.698563 6.609935 7.441651 5.518510 4.145193 19 S 3.760229 5.374746 6.238869 4.511808 3.473314 16 17 18 19 16 H 0.000000 17 O 4.164957 0.000000 18 O 3.325950 2.610009 0.000000 19 S 3.356852 1.410392 1.410400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970429 0.6010874 0.5403207 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2718478594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 0.000055 -0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120758805651E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-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=1.65D-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=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046541 -0.000051362 -0.000091176 2 6 0.000015678 0.000030205 0.000008164 3 6 -0.000167104 0.000073679 0.000165244 4 6 -0.000283994 0.000051826 0.000195661 5 6 -0.000268219 -0.000051826 0.000109521 6 6 -0.000095991 -0.000084432 -0.000015689 7 1 -0.000028995 0.000015572 0.000031608 8 1 0.000019880 -0.000002187 -0.000015270 9 1 0.000010523 0.000008206 -0.000002602 10 6 -0.000224039 0.000149998 0.000298876 11 6 -0.000433842 0.000088767 0.000312395 12 1 -0.000031975 -0.000010422 0.000014048 13 1 -0.000005047 -0.000012829 -0.000005408 14 1 -0.000045175 0.000002314 0.000031299 15 1 -0.000041034 0.000012754 0.000032639 16 1 -0.000012519 0.000015596 0.000026864 17 8 0.000795058 0.000120097 -0.000315613 18 8 -0.000123988 -0.000409002 -0.000134591 19 16 0.000874242 0.000053047 -0.000645971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874242 RMS 0.000225496 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010252207 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 7.27070 # 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 -2.739080 -1.175519 -0.517558 2 6 0 -1.621500 -1.547337 0.136225 3 6 0 -0.737346 -0.569648 0.793800 4 6 0 -1.110514 0.864968 0.679790 5 6 0 -2.350802 1.183328 -0.047451 6 6 0 -3.116302 0.229495 -0.611623 7 1 0 1.021722 -0.330433 1.996982 8 1 0 -3.396236 -1.901752 -0.994290 9 1 0 -1.330607 -2.594559 0.216765 10 6 0 0.356542 -0.986985 1.455131 11 6 0 -0.360550 1.854450 1.194218 12 1 0 -2.616789 2.239144 -0.110802 13 1 0 -4.031456 0.467354 -1.150679 14 1 0 -0.613500 2.901174 1.101013 15 1 0 0.567660 1.695101 1.724466 16 1 0 0.638951 -2.026011 1.543815 17 8 0 1.794885 1.222034 -0.816574 18 8 0 3.228713 -0.870881 -0.199576 19 16 0 2.178127 -0.134593 -0.785006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468538 1.473095 0.000000 4 C 2.872187 2.525032 1.486733 0.000000 5 C 2.436375 2.832340 2.526631 1.472599 0.000000 6 C 1.457810 2.439434 2.876330 2.468757 1.346877 7 H 4.602251 3.453968 2.144573 2.776762 4.224346 8 H 1.089284 2.133860 3.470081 3.960026 3.392219 9 H 2.129953 1.089852 2.187508 3.497307 3.922121 10 C 3.675585 2.442572 1.344664 2.486591 3.781233 11 C 4.215246 3.779088 2.485671 1.343934 2.439928 12 H 3.440978 3.922890 3.498560 2.186838 1.090647 13 H 2.184059 3.394553 3.963273 3.469959 2.134088 14 H 4.874145 4.662203 3.486592 2.137893 2.699663 15 H 4.919519 4.222362 2.774575 2.144000 3.452394 16 H 4.047677 2.705565 2.139559 3.487826 4.665899 17 O 5.137559 4.499881 3.495085 3.287543 4.216606 18 O 5.984018 4.908658 4.099654 4.755559 5.947596 19 S 5.033287 4.157123 3.343932 3.736296 4.774107 6 7 8 9 10 6 C 0.000000 7 H 4.923574 0.000000 8 H 2.183348 5.561933 0.000000 9 H 3.442414 3.718721 2.492681 0.000000 10 C 4.220419 1.080337 4.573817 2.638999 0.000000 11 C 3.673651 2.707180 5.302264 4.657264 2.942117 12 H 2.130499 4.927905 4.305242 5.012609 4.658407 13 H 1.088424 6.006567 2.457768 4.305787 5.306588 14 H 4.041659 3.730952 5.933128 5.612416 4.022955 15 H 4.601835 2.093616 6.003454 4.927247 2.703831 16 H 4.882125 1.796346 4.768664 2.442021 1.080368 17 O 5.014667 3.305152 6.061135 5.040126 3.479832 18 O 6.452892 3.160341 6.751608 4.892014 3.316760 19 S 5.309764 3.019119 5.851510 4.400703 3.010474 11 12 13 14 15 11 C 0.000000 12 H 2.634707 0.000000 13 H 4.571448 2.494367 0.000000 14 H 1.080880 2.433094 4.761935 0.000000 15 H 1.080800 3.715496 5.561087 1.799568 0.000000 16 H 4.022338 5.615083 5.940528 5.103123 3.726177 17 O 3.014818 4.582084 5.884506 3.506703 2.861250 18 O 4.717297 6.621935 7.443489 5.539181 4.167421 19 S 3.783980 5.392624 6.249398 4.534990 3.498405 16 17 18 19 16 H 0.000000 17 O 4.178207 0.000000 18 O 3.328754 2.610908 0.000000 19 S 3.371933 1.410074 1.410170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882167 0.5979321 0.5382235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9432182853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121831547063E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-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=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043395 -0.000048402 -0.000081805 2 6 0.000013639 0.000027617 0.000011248 3 6 -0.000156940 0.000066280 0.000156815 4 6 -0.000263683 0.000046565 0.000180834 5 6 -0.000247524 -0.000050279 0.000098428 6 6 -0.000087539 -0.000079327 -0.000015049 7 1 -0.000027919 0.000013989 0.000030160 8 1 0.000018665 -0.000001810 -0.000013628 9 1 0.000009640 0.000007778 -0.000001929 10 6 -0.000212898 0.000137580 0.000282802 11 6 -0.000401192 0.000080125 0.000284726 12 1 -0.000029410 -0.000009967 0.000012501 13 1 -0.000004371 -0.000012002 -0.000005069 14 1 -0.000041536 0.000002029 0.000028052 15 1 -0.000038244 0.000011642 0.000029723 16 1 -0.000012042 0.000014413 0.000025431 17 8 0.000749154 0.000114544 -0.000280345 18 8 -0.000134353 -0.000375887 -0.000131764 19 16 0.000823156 0.000055113 -0.000611131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823156 RMS 0.000211261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011208375 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.54000 # 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 -2.737795 -1.177138 -0.520086 2 6 0 -1.621166 -1.546704 0.136544 3 6 0 -0.742075 -0.567529 0.798753 4 6 0 -1.118629 0.866305 0.685281 5 6 0 -2.358253 1.182069 -0.044340 6 6 0 -3.119249 0.226891 -0.612289 7 1 0 1.012512 -0.324751 2.007360 8 1 0 -3.391081 -1.904431 -1.000466 9 1 0 -1.327181 -2.593156 0.215944 10 6 0 0.349948 -0.982850 1.464206 11 6 0 -0.372748 1.857066 1.203026 12 1 0 -2.627556 2.237121 -0.106172 13 1 0 -4.033860 0.462865 -1.153112 14 1 0 -0.628590 2.903182 1.111274 15 1 0 0.554577 1.699343 1.735295 16 1 0 0.634659 -2.021215 1.553104 17 8 0 1.812103 1.225109 -0.822959 18 8 0 3.226814 -0.880646 -0.201924 19 16 0 2.187090 -0.133539 -0.792492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347071 0.000000 3 C 2.468574 1.473128 0.000000 4 C 2.872328 2.525127 1.486791 0.000000 5 C 2.436441 2.832351 2.526644 1.472658 0.000000 6 C 1.457843 2.439393 2.876299 2.468809 1.346865 7 H 4.602103 3.453894 2.144353 2.776377 4.223983 8 H 1.089266 2.133860 3.470119 3.960146 3.392254 9 H 2.129948 1.089860 2.187506 3.497377 3.922140 10 C 3.675503 2.442521 1.344557 2.486527 3.781129 11 C 4.215324 3.779098 2.485659 1.343877 2.440035 12 H 3.441024 3.922889 3.498570 2.186869 1.090634 13 H 2.184060 3.394506 3.963248 3.470018 2.134078 14 H 4.874331 4.662273 3.486601 2.137867 2.699891 15 H 4.919410 4.222165 2.774369 2.143851 3.452427 16 H 4.047719 2.705652 2.139543 3.487823 4.665873 17 O 5.154037 4.515632 3.516721 3.315527 4.242637 18 O 5.980443 4.905213 4.105055 4.766744 5.955888 19 S 5.041607 4.166888 3.361609 3.756498 4.790689 6 7 8 9 10 6 C 0.000000 7 H 4.923243 0.000000 8 H 2.183370 5.561837 0.000000 9 H 3.442404 3.718736 2.492725 0.000000 10 C 4.220265 1.080324 4.573753 2.638941 0.000000 11 C 3.673705 2.706701 5.302317 4.657226 2.942045 12 H 2.130479 4.927505 4.305251 5.012616 4.658308 13 H 1.088433 6.006230 2.457754 4.305775 5.306432 14 H 4.041855 3.730381 5.933291 5.612431 4.022853 15 H 4.601767 2.093008 6.003315 4.926966 2.703613 16 H 4.882083 1.796416 4.768746 2.442116 1.080354 17 O 5.035778 3.324473 6.074426 5.051097 3.499158 18 O 6.455041 3.176962 6.744060 4.883255 3.326078 19 S 5.321618 3.042263 5.856219 4.406446 3.031354 11 12 13 14 15 11 C 0.000000 12 H 2.634881 0.000000 13 H 4.571534 2.494346 0.000000 14 H 1.080848 2.433450 4.762191 0.000000 15 H 1.080795 3.715666 5.561073 1.799587 0.000000 16 H 4.022249 5.615040 5.940482 5.103009 3.725877 17 O 3.045908 4.609612 5.904685 3.537537 2.889798 18 O 4.735589 6.633498 7.444943 5.559315 4.189273 19 S 3.807542 5.410350 6.259870 4.557857 3.523388 16 17 18 19 16 H 0.000000 17 O 4.191739 0.000000 18 O 3.331710 2.611762 0.000000 19 S 3.387504 1.409777 1.409952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794516 0.5948099 0.5361364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6181543038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000484 0.000110 0.000392 Rot= 1.000000 -0.000011 0.000055 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122833424059E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040557 -0.000045732 -0.000073508 2 6 0.000011351 0.000024965 0.000014293 3 6 -0.000147819 0.000058918 0.000149709 4 6 -0.000244629 0.000041351 0.000166876 5 6 -0.000228182 -0.000048831 0.000088334 6 6 -0.000079504 -0.000074465 -0.000014677 7 1 -0.000027022 0.000012470 0.000028917 8 1 0.000017570 -0.000001451 -0.000012178 9 1 0.000008777 0.000007324 -0.000001286 10 6 -0.000203954 0.000125478 0.000269601 11 6 -0.000369725 0.000072140 0.000258195 12 1 -0.000027018 -0.000009524 0.000011118 13 1 -0.000003720 -0.000011208 -0.000004778 14 1 -0.000038040 0.000001814 0.000024976 15 1 -0.000035479 0.000010604 0.000026903 16 1 -0.000011775 0.000013228 0.000024340 17 8 0.000705637 0.000109541 -0.000247307 18 8 -0.000144099 -0.000344557 -0.000130003 19 16 0.000777075 0.000057936 -0.000579525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777075 RMS 0.000198201 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012298339 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 7.80930 # 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 -2.736521 -1.178775 -0.522527 2 6 0 -1.620886 -1.546117 0.136990 3 6 0 -0.746865 -0.565493 0.803813 4 6 0 -1.126676 0.867563 0.690698 5 6 0 -2.365590 1.180763 -0.041340 6 6 0 -3.122127 0.224265 -0.612987 7 1 0 1.003043 -0.319248 2.018124 8 1 0 -3.385954 -1.907104 -1.006507 9 1 0 -1.323862 -2.591800 0.215322 10 6 0 0.343186 -0.978843 1.473513 11 6 0 -0.384746 1.859595 1.211543 12 1 0 -2.638140 2.235051 -0.101752 13 1 0 -4.036167 0.458374 -1.155602 14 1 0 -0.643348 2.905107 1.121025 15 1 0 0.541670 1.703488 1.745857 16 1 0 0.630143 -2.016555 1.562661 17 8 0 1.829428 1.228312 -0.828975 18 8 0 3.224598 -0.890384 -0.204355 19 16 0 2.196095 -0.132353 -0.800134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468607 1.473157 0.000000 4 C 2.872457 2.525211 1.486842 0.000000 5 C 2.436503 2.832360 2.526650 1.472712 0.000000 6 C 1.457873 2.439353 2.876266 2.468856 1.346854 7 H 4.601960 3.453821 2.144147 2.776020 4.223637 8 H 1.089249 2.133860 3.470153 3.960254 3.392287 9 H 2.129945 1.089868 2.187503 3.497436 3.922155 10 C 3.675424 2.442473 1.344458 2.486465 3.781024 11 C 4.215393 3.779099 2.485644 1.343827 2.440138 12 H 3.441066 3.922886 3.498573 2.186898 1.090622 13 H 2.184060 3.394460 3.963220 3.470071 2.134070 14 H 4.874498 4.662329 3.486603 2.137844 2.700106 15 H 4.919303 4.221971 2.774175 2.143715 3.452460 16 H 4.047753 2.705731 2.139528 3.487817 4.665841 17 O 5.170673 4.531580 3.538505 3.343366 4.268583 18 O 5.976565 4.901552 4.110289 4.777560 5.963759 19 S 5.050026 4.176874 3.379537 3.776668 4.807183 6 7 8 9 10 6 C 0.000000 7 H 4.922924 0.000000 8 H 2.183390 5.561742 0.000000 9 H 3.442394 3.718747 2.492769 0.000000 10 C 4.220111 1.080314 4.573691 2.638887 0.000000 11 C 3.673755 2.706268 5.302360 4.657179 2.941980 12 H 2.130462 4.927122 4.305259 5.012619 4.658205 13 H 1.088442 6.005903 2.457741 4.305762 5.306276 14 H 4.042037 3.729860 5.933435 5.612432 4.022756 15 H 4.601702 2.092476 6.003175 4.926688 2.703418 16 H 4.882033 1.796483 4.768819 2.442205 1.080341 17 O 5.056942 3.344223 6.087902 5.062317 3.518792 18 O 6.456806 3.193887 6.736212 4.874365 3.335506 19 S 5.333450 3.066085 5.861024 4.412497 3.052751 11 12 13 14 15 11 C 0.000000 12 H 2.635051 0.000000 13 H 4.571616 2.494326 0.000000 14 H 1.080816 2.433794 4.762432 0.000000 15 H 1.080790 3.715832 5.561058 1.799603 0.000000 16 H 4.022166 5.614988 5.940426 5.102898 3.725601 17 O 3.076491 4.636975 5.924921 3.567739 2.917854 18 O 4.753369 6.644589 7.445987 5.578834 4.210653 19 S 3.830854 5.427906 6.270280 4.580333 3.548169 16 17 18 19 16 H 0.000000 17 O 4.205635 0.000000 18 O 3.334937 2.612570 0.000000 19 S 3.403707 1.409499 1.409745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707346 0.5917218 0.5340612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2966369259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123770063819E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-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 0.000037975 -0.000043336 -0.000066152 2 6 0.000008937 0.000022293 0.000017231 3 6 -0.000139609 0.000051647 0.000143724 4 6 -0.000226819 0.000036210 0.000153733 5 6 -0.000210174 -0.000047470 0.000079182 6 6 -0.000071978 -0.000069898 -0.000014453 7 1 -0.000026302 0.000011017 0.000027858 8 1 0.000016584 -0.000001114 -0.000010897 9 1 0.000007941 0.000006853 -0.000000677 10 6 -0.000196967 0.000113794 0.000258836 11 6 -0.000339513 0.000064828 0.000232838 12 1 -0.000024797 -0.000009091 0.000009879 13 1 -0.000003110 -0.000010457 -0.000004523 14 1 -0.000034701 0.000001663 0.000022068 15 1 -0.000032756 0.000009642 0.000024197 16 1 -0.000011685 0.000012049 0.000023527 17 8 0.000664669 0.000105042 -0.000216513 18 8 -0.000153265 -0.000314997 -0.000129237 19 16 0.000735569 0.000061326 -0.000550622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735569 RMS 0.000186265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013523757 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.07860 # 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 -2.735257 -1.180430 -0.524887 2 6 0 -1.620673 -1.545590 0.137570 3 6 0 -0.751730 -0.563557 0.808999 4 6 0 -1.134636 0.868731 0.696028 5 6 0 -2.372797 1.179409 -0.038454 6 6 0 -3.124927 0.221620 -0.613720 7 1 0 0.993273 -0.313954 2.029331 8 1 0 -3.380855 -1.909767 -1.012428 9 1 0 -1.320672 -2.590504 0.214911 10 6 0 0.336211 -0.974993 1.483109 11 6 0 -0.396491 1.862028 1.219719 12 1 0 -2.648519 2.232934 -0.097539 13 1 0 -4.038366 0.453889 -1.158150 14 1 0 -0.657704 2.906944 1.130199 15 1 0 0.529008 1.707521 1.756072 16 1 0 0.625333 -2.012064 1.572572 17 8 0 1.846838 1.231653 -0.834592 18 8 0 3.222049 -0.900085 -0.206889 19 16 0 2.205148 -0.131012 -0.807944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468637 1.473183 0.000000 4 C 2.872575 2.525283 1.486886 0.000000 5 C 2.436562 2.832365 2.526651 1.472762 0.000000 6 C 1.457902 2.439313 2.876230 2.468897 1.346845 7 H 4.601820 3.453752 2.143956 2.775687 4.223304 8 H 1.089231 2.133860 3.470184 3.960350 3.392317 9 H 2.129944 1.089875 2.187499 3.497484 3.922168 10 C 3.675346 2.442427 1.344365 2.486404 3.780916 11 C 4.215451 3.779091 2.485628 1.343781 2.440236 12 H 3.441106 3.922880 3.498569 2.186925 1.090610 13 H 2.184059 3.394414 3.963187 3.470118 2.134062 14 H 4.874645 4.662369 3.486601 2.137822 2.700310 15 H 4.919194 4.221778 2.773992 2.143589 3.452492 16 H 4.047779 2.705803 2.139513 3.487807 4.665800 17 O 5.187452 4.547726 3.560439 3.371008 4.294402 18 O 5.972371 4.897682 4.115361 4.787972 5.971178 19 S 5.058558 4.187115 3.397753 3.796785 4.823577 6 7 8 9 10 6 C 0.000000 7 H 4.922614 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442383 3.718756 2.492812 0.000000 10 C 4.219959 1.080306 4.573629 2.638838 0.000000 11 C 3.673799 2.705885 5.302390 4.657123 2.941923 12 H 2.130445 4.926750 4.305266 5.012620 4.658096 13 H 1.088450 6.005582 2.457728 4.305750 5.306117 14 H 4.042204 3.729390 5.933558 5.612417 4.022667 15 H 4.601637 2.092026 6.003032 4.926411 2.703250 16 H 4.881973 1.796548 4.768881 2.442289 1.080329 17 O 5.078130 3.364451 6.101550 5.073802 3.538788 18 O 6.458161 3.211179 6.728052 4.865362 3.345111 19 S 5.345257 3.090670 5.865936 4.418907 3.074761 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571692 2.494309 0.000000 14 H 1.080785 2.434127 4.762657 0.000000 15 H 1.080785 3.715994 5.561043 1.799616 0.000000 16 H 4.022091 5.614925 5.940358 5.102795 3.725354 17 O 3.106460 4.664124 5.945186 3.597185 2.945279 18 O 4.770567 6.655174 7.446595 5.597657 4.231465 19 S 3.853849 5.445273 6.280623 4.602336 3.572650 16 17 18 19 16 H 0.000000 17 O 4.219978 0.000000 18 O 3.338549 2.613336 0.000000 19 S 3.420676 1.409238 1.409549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620559 0.5886688 0.5319999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9786919739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000479 0.000096 0.000391 Rot= 1.000000 -0.000002 0.000056 -0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124646963300E-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=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035617 -0.000041220 -0.000059605 2 6 0.000006477 0.000019631 0.000019983 3 6 -0.000132142 0.000044530 0.000138712 4 6 -0.000210211 0.000031204 0.000141372 5 6 -0.000193484 -0.000046196 0.000070915 6 6 -0.000065017 -0.000065651 -0.000014296 7 1 -0.000025744 0.000009634 0.000026945 8 1 0.000015691 -0.000000805 -0.000009756 9 1 0.000007146 0.000006372 -0.000000119 10 6 -0.000191700 0.000102632 0.000250064 11 6 -0.000310668 0.000058171 0.000208717 12 1 -0.000022744 -0.000008671 0.000008776 13 1 -0.000002553 -0.000009749 -0.000004288 14 1 -0.000031524 0.000001572 0.000019327 15 1 -0.000030102 0.000008761 0.000021635 16 1 -0.000011747 0.000010889 0.000022945 17 8 0.000626390 0.000100975 -0.000188010 18 8 -0.000161885 -0.000287181 -0.000129368 19 16 0.000698201 0.000065103 -0.000523951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698201 RMS 0.000175403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014890747 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 8.34790 # 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 -2.734008 -1.182107 -0.527168 2 6 0 -1.620538 -1.545132 0.138294 3 6 0 -0.756678 -0.561738 0.814327 4 6 0 -1.142487 0.869802 0.701257 5 6 0 -2.379860 1.178006 -0.035684 6 6 0 -3.127642 0.218957 -0.614490 7 1 0 0.983163 -0.308900 2.041032 8 1 0 -3.375786 -1.912418 -1.018238 9 1 0 -1.317632 -2.589282 0.214720 10 6 0 0.328984 -0.971328 1.493048 11 6 0 -0.407933 1.864354 1.227502 12 1 0 -2.658674 2.230773 -0.093531 13 1 0 -4.040452 0.449419 -1.160754 14 1 0 -0.671587 2.908690 1.138732 15 1 0 0.516657 1.711429 1.765862 16 1 0 0.620165 -2.007775 1.582916 17 8 0 1.864313 1.235141 -0.839786 18 8 0 3.219157 -0.909736 -0.209544 19 16 0 2.214252 -0.129498 -0.815925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468664 1.473207 0.000000 4 C 2.872681 2.525345 1.486923 0.000000 5 C 2.436618 2.832369 2.526648 1.472808 0.000000 6 C 1.457928 2.439273 2.876191 2.468933 1.346837 7 H 4.601684 3.453685 2.143776 2.775379 4.222981 8 H 1.089213 2.133861 3.470211 3.960434 3.392345 9 H 2.129944 1.089882 2.187495 3.497522 3.922179 10 C 3.675271 2.442385 1.344279 2.486347 3.780805 11 C 4.215497 3.779071 2.485610 1.343740 2.440330 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184057 3.394370 3.963151 3.470160 2.134054 14 H 4.874773 4.662393 3.486595 2.137801 2.700503 15 H 4.919080 4.221583 2.773821 2.143473 3.452523 16 H 4.047796 2.705868 2.139497 3.487796 4.665749 17 O 5.204361 4.564071 3.582521 3.398402 4.320053 18 O 5.967850 4.893604 4.120276 4.797943 5.978117 19 S 5.067213 4.197639 3.416281 3.816824 4.839857 6 7 8 9 10 6 C 0.000000 7 H 4.922312 0.000000 8 H 2.183426 5.561551 0.000000 9 H 3.442373 3.718765 2.492856 0.000000 10 C 4.219805 1.080300 4.573569 2.638795 0.000000 11 C 3.673838 2.705553 5.302406 4.657054 2.941879 12 H 2.130430 4.926386 4.305272 5.012618 4.657980 13 H 1.088458 6.005264 2.457716 4.305739 5.305955 14 H 4.042357 3.728972 5.933658 5.612385 4.022589 15 H 4.601571 2.091668 6.002882 4.926131 2.703115 16 H 4.881904 1.796612 4.768933 2.442369 1.080318 17 O 5.099314 3.385203 6.115359 5.085565 3.559193 18 O 6.459085 3.228895 6.719571 4.856267 3.354953 19 S 5.357036 3.116082 5.870968 4.425717 3.097462 11 12 13 14 15 11 C 0.000000 12 H 2.635379 0.000000 13 H 4.571762 2.494293 0.000000 14 H 1.080755 2.434452 4.762867 0.000000 15 H 1.080779 3.716152 5.561024 1.799625 0.000000 16 H 4.022026 5.614850 5.940276 5.102701 3.725139 17 O 3.135713 4.691012 5.965454 3.625754 2.971940 18 O 4.787114 6.665219 7.446746 5.615703 4.251616 19 S 3.876454 5.462430 6.290897 4.623780 3.596730 16 17 18 19 16 H 0.000000 17 O 4.234843 0.000000 18 O 3.342658 2.614059 0.000000 19 S 3.438528 1.408995 1.409362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534095 0.5856530 0.5299547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6644023256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125469466786E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033456 -0.000039361 -0.000053757 2 6 0.000004050 0.000017015 0.000022524 3 6 -0.000125303 0.000037630 0.000134523 4 6 -0.000194776 0.000026362 0.000129802 5 6 -0.000178061 -0.000044991 0.000063448 6 6 -0.000058667 -0.000061754 -0.000014132 7 1 -0.000025328 0.000008330 0.000026151 8 1 0.000014883 -0.000000522 -0.000008745 9 1 0.000006401 0.000005893 0.000000387 10 6 -0.000187890 0.000092085 0.000242834 11 6 -0.000283295 0.000052153 0.000185901 12 1 -0.000020850 -0.000008259 0.000007792 13 1 -0.000002056 -0.000009091 -0.000004067 14 1 -0.000028523 0.000001520 0.000016760 15 1 -0.000027539 0.000007957 0.000019233 16 1 -0.000011923 0.000009767 0.000022538 17 8 0.000590924 0.000097285 -0.000161851 18 8 -0.000169936 -0.000261102 -0.000130299 19 16 0.000664435 0.000069085 -0.000499042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664435 RMS 0.000165551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016395678 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.61719 # 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 -2.732774 -1.183806 -0.529370 2 6 0 -1.620490 -1.544752 0.139164 3 6 0 -0.761716 -0.560050 0.819807 4 6 0 -1.150210 0.870768 0.706371 5 6 0 -2.386765 1.176552 -0.033031 6 6 0 -3.130266 0.216280 -0.615295 7 1 0 0.972681 -0.304115 2.053265 8 1 0 -3.370752 -1.915055 -1.023946 9 1 0 -1.314756 -2.588146 0.214755 10 6 0 0.321471 -0.967872 1.503368 11 6 0 -0.419021 1.866567 1.234844 12 1 0 -2.668584 2.228568 -0.089728 13 1 0 -4.042422 0.444972 -1.163407 14 1 0 -0.684931 2.910342 1.146562 15 1 0 0.504679 1.715197 1.775156 16 1 0 0.614582 -2.003719 1.593756 17 8 0 1.881835 1.238784 -0.844540 18 8 0 3.215911 -0.919324 -0.212339 19 16 0 2.223407 -0.127794 -0.824072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468687 1.473230 0.000000 4 C 2.872775 2.525396 1.486955 0.000000 5 C 2.436671 2.832371 2.526638 1.472850 0.000000 6 C 1.457952 2.439235 2.876149 2.468963 1.346829 7 H 4.601550 3.453622 2.143609 2.775093 4.222663 8 H 1.089195 2.133862 3.470235 3.960506 3.392370 9 H 2.129946 1.089889 2.187491 3.497549 3.922188 10 C 3.675196 2.442346 1.344198 2.486291 3.780690 11 C 4.215528 3.779040 2.485592 1.343703 2.440419 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394325 3.963109 3.470196 2.134048 14 H 4.874880 4.662401 3.486587 2.137783 2.700686 15 H 4.918959 4.221384 2.773662 2.143366 3.452553 16 H 4.047804 2.705927 2.139480 3.487781 4.665688 17 O 5.221388 4.580615 3.604749 3.425501 4.345499 18 O 5.962995 4.889324 4.125036 4.807439 5.984549 19 S 5.075996 4.208461 3.435134 3.836752 4.856001 6 7 8 9 10 6 C 0.000000 7 H 4.922012 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442363 3.718776 2.492900 0.000000 10 C 4.219649 1.080294 4.573509 2.638760 0.000000 11 C 3.673869 2.705274 5.302406 4.656973 2.941849 12 H 2.130416 4.926024 4.305277 5.012613 4.657854 13 H 1.088464 6.004945 2.457705 4.305728 5.305786 14 H 4.042496 3.728609 5.933733 5.612336 4.022524 15 H 4.601503 2.091409 6.002722 4.925847 2.703016 16 H 4.881822 1.796674 4.768975 2.442447 1.080307 17 O 5.120471 3.406519 6.129320 5.097617 3.580047 18 O 6.459561 3.247080 6.710761 4.847094 3.365084 19 S 5.368779 3.142367 5.876127 4.432956 3.120908 11 12 13 14 15 11 C 0.000000 12 H 2.635539 0.000000 13 H 4.571824 2.494280 0.000000 14 H 1.080725 2.434770 4.763061 0.000000 15 H 1.080773 3.716307 5.561002 1.799631 0.000000 16 H 4.021973 5.614761 5.940178 5.102618 3.724959 17 O 3.164157 4.717598 5.985702 3.653338 2.997721 18 O 4.802943 6.674694 7.446424 5.632897 4.271021 19 S 3.898594 5.479350 6.301096 4.644577 3.620307 16 17 18 19 16 H 0.000000 17 O 4.250299 0.000000 18 O 3.347357 2.614741 0.000000 19 S 3.457355 1.408767 1.409185 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447940 0.5826768 0.5279280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3539061072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126242693123E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031482 -0.000037750 -0.000048522 2 6 0.000001726 0.000014478 0.000024832 3 6 -0.000118950 0.000031015 0.000131006 4 6 -0.000180446 0.000021748 0.000118998 5 6 -0.000163887 -0.000043848 0.000056755 6 6 -0.000052923 -0.000058218 -0.000013948 7 1 -0.000025034 0.000007104 0.000025411 8 1 0.000014148 -0.000000273 -0.000007844 9 1 0.000005708 0.000005422 0.000000842 10 6 -0.000185230 0.000082258 0.000236719 11 6 -0.000257501 0.000046733 0.000164478 12 1 -0.000019116 -0.000007858 0.000006922 13 1 -0.000001622 -0.000008486 -0.000003855 14 1 -0.000025702 0.000001498 0.000014366 15 1 -0.000025091 0.000007224 0.000016997 16 1 -0.000012193 0.000008699 0.000022252 17 8 0.000558321 0.000093788 -0.000138062 18 8 -0.000177450 -0.000236704 -0.000131932 19 16 0.000633761 0.000073171 -0.000475415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633761 RMS 0.000156632 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018043273 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 8.88647 # 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 -2.731559 -1.185530 -0.531495 2 6 0 -1.620536 -1.544461 0.140183 3 6 0 -0.766850 -0.558507 0.825442 4 6 0 -1.157783 0.871622 0.711354 5 6 0 -2.393499 1.175047 -0.030497 6 6 0 -3.132796 0.213589 -0.616131 7 1 0 0.961805 -0.299618 2.066054 8 1 0 -3.365757 -1.917675 -1.029554 9 1 0 -1.312058 -2.587109 0.215016 10 6 0 0.313647 -0.964645 1.514095 11 6 0 -0.429711 1.868661 1.241703 12 1 0 -2.678233 2.226321 -0.086126 13 1 0 -4.044274 0.440552 -1.166098 14 1 0 -0.697676 2.911898 1.153639 15 1 0 0.493130 1.718818 1.783893 16 1 0 0.608542 -1.999918 1.605137 17 8 0 1.899388 1.242588 -0.848842 18 8 0 3.212304 -0.928837 -0.215293 19 16 0 2.232605 -0.125886 -0.832370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468708 1.473250 0.000000 4 C 2.872859 2.525437 1.486981 0.000000 5 C 2.436721 2.832371 2.526624 1.472889 0.000000 6 C 1.457974 2.439197 2.876103 2.468988 1.346822 7 H 4.601417 3.453563 2.143452 2.774828 4.222348 8 H 1.089177 2.133863 3.470255 3.960567 3.392394 9 H 2.129949 1.089896 2.187486 3.497566 3.922194 10 C 3.675121 2.442312 1.344123 2.486238 3.780567 11 C 4.215545 3.778996 2.485574 1.343669 2.440503 12 H 3.441210 3.922847 3.498515 2.186996 1.090570 13 H 2.184052 3.394282 3.963062 3.470227 2.134041 14 H 4.874964 4.662392 3.486576 2.137766 2.700860 15 H 4.918829 4.221179 2.773515 2.143268 3.452582 16 H 4.047802 2.705979 2.139461 3.487764 4.665614 17 O 5.238524 4.597356 3.627119 3.452264 4.370713 18 O 5.957800 4.884844 4.129642 4.816430 5.990451 19 S 5.084908 4.219586 3.454306 3.856532 4.871987 6 7 8 9 10 6 C 0.000000 7 H 4.921713 0.000000 8 H 2.183455 5.561357 0.000000 9 H 3.442354 3.718791 2.492945 0.000000 10 C 4.219487 1.080290 4.573449 2.638733 0.000000 11 C 3.673892 2.705051 5.302388 4.656877 2.941836 12 H 2.130404 4.925660 4.305282 5.012606 4.657716 13 H 1.088470 6.004622 2.457695 4.305718 5.305609 14 H 4.042619 3.728299 5.933782 5.612268 4.022473 15 H 4.601431 2.091257 6.002547 4.925554 2.702957 16 H 4.881727 1.796736 4.769006 2.442526 1.080297 17 O 5.141583 3.428422 6.143425 5.109966 3.601378 18 O 6.459575 3.265763 6.701620 4.837859 3.375541 19 S 5.380476 3.169539 5.881415 4.440638 3.145125 11 12 13 14 15 11 C 0.000000 12 H 2.635698 0.000000 13 H 4.571878 2.494269 0.000000 14 H 1.080697 2.435085 4.763239 0.000000 15 H 1.080767 3.716460 5.560975 1.799633 0.000000 16 H 4.021934 5.614656 5.940062 5.102548 3.724818 17 O 3.191715 4.743847 6.005916 3.679846 3.022524 18 O 4.817998 6.683572 7.445615 5.649175 4.289608 19 S 3.920194 5.496006 6.311214 4.664645 3.643287 16 17 18 19 16 H 0.000000 17 O 4.266397 0.000000 18 O 3.352724 2.615382 0.000000 19 S 3.477214 1.408555 1.409016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362126 0.5797431 0.5259222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0473997088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 0.000057 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126971425054E-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=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029679 -0.000036364 -0.000043799 2 6 -0.000000449 0.000012049 0.000026888 3 6 -0.000112952 0.000024766 0.000128001 4 6 -0.000167158 0.000017415 0.000108963 5 6 -0.000150903 -0.000042756 0.000050766 6 6 -0.000047771 -0.000055049 -0.000013711 7 1 -0.000024828 0.000005964 0.000024696 8 1 0.000013475 -0.000000058 -0.000007036 9 1 0.000005074 0.000004964 0.000001243 10 6 -0.000183395 0.000073228 0.000231259 11 6 -0.000233376 0.000041859 0.000144490 12 1 -0.000017533 -0.000007470 0.000006151 13 1 -0.000001249 -0.000007934 -0.000003652 14 1 -0.000023071 0.000001483 0.000012152 15 1 -0.000022774 0.000006561 0.000014934 16 1 -0.000012516 0.000007707 0.000022031 17 8 0.000528560 0.000090406 -0.000116624 18 8 -0.000184370 -0.000213956 -0.000134131 19 16 0.000605558 0.000077185 -0.000452620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605558 RMS 0.000148545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019815739 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 9.15576 # 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 -2.730364 -1.187282 -0.533541 2 6 0 -1.620680 -1.544264 0.141352 3 6 0 -0.772077 -0.557117 0.831232 4 6 0 -1.165191 0.872361 0.716193 5 6 0 -2.400053 1.173491 -0.028082 6 6 0 -3.135231 0.210885 -0.616994 7 1 0 0.950525 -0.295424 2.079399 8 1 0 -3.360805 -1.920281 -1.035062 9 1 0 -1.309543 -2.586177 0.215504 10 6 0 0.305502 -0.961661 1.525237 11 6 0 -0.439965 1.870631 1.248047 12 1 0 -2.687609 2.224034 -0.082723 13 1 0 -4.046012 0.436161 -1.168815 14 1 0 -0.709776 2.913359 1.159927 15 1 0 0.482056 1.722283 1.792026 16 1 0 0.602018 -1.996390 1.617081 17 8 0 1.916963 1.246557 -0.852691 18 8 0 3.208331 -0.938265 -0.218424 19 16 0 2.241833 -0.123767 -0.840799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468725 1.473269 0.000000 4 C 2.872931 2.525468 1.487004 0.000000 5 C 2.436769 2.832370 2.526604 1.472925 0.000000 6 C 1.457996 2.439160 2.876053 2.469007 1.346816 7 H 4.601284 3.453508 2.143306 2.774582 4.222032 8 H 1.089159 2.133864 3.470272 3.960615 3.392415 9 H 2.129955 1.089902 2.187482 3.497572 3.922199 10 C 3.675045 2.442282 1.344052 2.486187 3.780436 11 C 4.215544 3.778937 2.485557 1.343638 2.440584 12 H 3.441241 3.922832 3.498482 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470253 2.134035 14 H 4.875025 4.662365 3.486563 2.137750 2.701026 15 H 4.918686 4.220965 2.773380 2.143177 3.452610 16 H 4.047790 2.706026 2.139440 3.487744 4.665526 17 O 5.255767 4.614295 3.649626 3.478663 4.395674 18 O 5.952261 4.880166 4.134090 4.824891 5.995808 19 S 5.093939 4.231009 3.473777 3.876121 4.887790 6 7 8 9 10 6 C 0.000000 7 H 4.921410 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442345 3.718812 2.492992 0.000000 10 C 4.219320 1.080287 4.573390 2.638717 0.000000 11 C 3.673907 2.704885 5.302349 4.656764 2.941842 12 H 2.130394 4.925287 4.305286 5.012597 4.657564 13 H 1.088475 6.004289 2.457686 4.305708 5.305421 14 H 4.042728 3.728044 5.933803 5.612179 4.022439 15 H 4.601355 2.091217 6.002356 4.925249 2.702943 16 H 4.881617 1.796797 4.769027 2.442608 1.080288 17 O 5.162638 3.450921 6.157675 5.122619 3.623199 18 O 6.459116 3.284955 6.692145 4.828571 3.386343 19 S 5.392114 3.197577 5.886829 4.448765 3.170106 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571925 2.494261 0.000000 14 H 1.080669 2.435400 4.763404 0.000000 15 H 1.080761 3.716613 5.560943 1.799632 0.000000 16 H 4.021911 5.614531 5.939924 5.102493 3.724718 17 O 3.218335 4.769738 6.026089 3.705215 3.046277 18 O 4.832236 6.691835 7.444312 5.664488 4.307320 19 S 3.941185 5.512372 6.321243 4.683912 3.665581 16 17 18 19 16 H 0.000000 17 O 4.283172 0.000000 18 O 3.358806 2.615984 0.000000 19 S 3.498126 1.408357 1.408856 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276733 0.5768551 0.5239396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7451207113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 0.000058 -0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127659981860E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-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 0.000028031 -0.000035186 -0.000039498 2 6 -0.000002420 0.000009751 0.000028689 3 6 -0.000107184 0.000018956 0.000125322 4 6 -0.000154832 0.000013417 0.000099677 5 6 -0.000139035 -0.000041709 0.000045413 6 6 -0.000043187 -0.000052225 -0.000013405 7 1 -0.000024671 0.000004919 0.000023961 8 1 0.000012855 0.000000121 -0.000006307 9 1 0.000004498 0.000004526 0.000001594 10 6 -0.000182026 0.000065061 0.000226017 11 6 -0.000210984 0.000037475 0.000125960 12 1 -0.000016092 -0.000007098 0.000005469 13 1 -0.000000937 -0.000007436 -0.000003452 14 1 -0.000020638 0.000001456 0.000010122 15 1 -0.000020601 0.000005962 0.000013037 16 1 -0.000012860 0.000006809 0.000021823 17 8 0.000501550 0.000087027 -0.000097466 18 8 -0.000190643 -0.000192812 -0.000136768 19 16 0.000579176 0.000080985 -0.000430188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579176 RMS 0.000141168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021697871 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.42504 # 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 -2.729193 -1.189064 -0.535505 2 6 0 -1.620920 -1.544165 0.142667 3 6 0 -0.777393 -0.555883 0.837167 4 6 0 -1.172420 0.872985 0.720877 5 6 0 -2.406422 1.171883 -0.025785 6 6 0 -3.137571 0.208167 -0.617876 7 1 0 0.938846 -0.291535 2.093280 8 1 0 -3.355901 -1.922874 -1.040466 9 1 0 -1.307213 -2.585357 0.216213 10 6 0 0.297036 -0.958922 1.536782 11 6 0 -0.449759 1.872478 1.253852 12 1 0 -2.696706 2.221708 -0.079515 13 1 0 -4.047641 0.431801 -1.171543 14 1 0 -0.721199 2.914727 1.165404 15 1 0 0.471489 1.725591 1.799521 16 1 0 0.595001 -1.993141 1.629585 17 8 0 1.934561 1.250691 -0.856093 18 8 0 3.203989 -0.947600 -0.221751 19 16 0 2.251075 -0.121433 -0.849326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468738 1.473286 0.000000 4 C 2.872992 2.525489 1.487022 0.000000 5 C 2.436815 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439123 2.875998 2.469021 1.346811 7 H 4.601149 3.453459 2.143169 2.774353 4.221711 8 H 1.089140 2.133866 3.470285 3.960650 3.392434 9 H 2.129962 1.089909 2.187478 3.497568 3.922203 10 C 3.674970 2.442258 1.343987 2.486139 3.780295 11 C 4.215526 3.778863 2.485540 1.343610 2.440663 12 H 3.441271 3.922815 3.498440 2.187037 1.090543 13 H 2.184045 3.394196 3.962948 3.470273 2.134030 14 H 4.875062 4.662318 3.486550 2.137736 2.701187 15 H 4.918529 4.220740 2.773257 2.143093 3.452638 16 H 4.047767 2.706070 2.139417 3.487722 4.665423 17 O 5.273119 4.631435 3.672265 3.504686 4.420379 18 O 5.946377 4.875289 4.138375 4.832808 6.000610 19 S 5.103076 4.242707 3.493511 3.895475 4.903383 6 7 8 9 10 6 C 0.000000 7 H 4.921102 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718841 2.493040 0.000000 10 C 4.219144 1.080285 4.573332 2.638714 0.000000 11 C 3.673912 2.704776 5.302288 4.656631 2.941867 12 H 2.130385 4.924902 4.305290 5.012586 4.657394 13 H 1.088479 6.003943 2.457678 4.305700 5.305220 14 H 4.042822 3.727844 5.933793 5.612067 4.022423 15 H 4.601272 2.091294 6.002145 4.924928 2.702975 16 H 4.881489 1.796860 4.769040 2.442695 1.080280 17 O 5.183640 3.474005 6.172075 5.135583 3.645509 18 O 6.458180 3.304643 6.682336 4.819233 3.397491 19 S 5.403675 3.226424 5.892360 4.457321 3.195805 11 12 13 14 15 11 C 0.000000 12 H 2.636020 0.000000 13 H 4.571963 2.494257 0.000000 14 H 1.080642 2.435719 4.763555 0.000000 15 H 1.080754 3.716769 5.560904 1.799627 0.000000 16 H 4.021904 5.614384 5.939764 5.102452 3.724661 17 O 3.243989 4.795267 6.046225 3.729414 3.068940 18 O 4.845629 6.699474 7.442513 5.678809 4.324124 19 S 3.961508 5.528422 6.331171 4.702321 3.687115 16 17 18 19 16 H 0.000000 17 O 4.300636 0.000000 18 O 3.365623 2.616548 0.000000 19 S 3.520067 1.408174 1.408704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191886 0.5740162 0.5219822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4473270724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128312098847E-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=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026513 -0.000034194 -0.000035530 2 6 -0.000004148 0.000007609 0.000030222 3 6 -0.000101544 0.000013661 0.000122782 4 6 -0.000143371 0.000009806 0.000091100 5 6 -0.000128209 -0.000040700 0.000040626 6 6 -0.000039128 -0.000049732 -0.000013017 7 1 -0.000024522 0.000003973 0.000023172 8 1 0.000012276 0.000000265 -0.000005638 9 1 0.000003980 0.000004114 0.000001898 10 6 -0.000180739 0.000057797 0.000220579 11 6 -0.000190355 0.000033529 0.000108884 12 1 -0.000014785 -0.000006745 0.000004866 13 1 -0.000000682 -0.000006991 -0.000003254 14 1 -0.000018403 0.000001401 0.000008272 15 1 -0.000018584 0.000005423 0.000011305 16 1 -0.000013185 0.000006019 0.000021579 17 8 0.000477154 0.000083515 -0.000080453 18 8 -0.000196216 -0.000173179 -0.000139722 19 16 0.000553947 0.000084429 -0.000407671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553947 RMS 0.000134365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023677070 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.69433 # 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 -2.728046 -1.190881 -0.537382 2 6 0 -1.621254 -1.544169 0.144125 3 6 0 -0.782788 -0.554806 0.843233 4 6 0 -1.179461 0.873494 0.725397 5 6 0 -2.412605 1.170223 -0.023605 6 6 0 -3.139820 0.205431 -0.618772 7 1 0 0.926788 -0.287942 2.107653 8 1 0 -3.351050 -1.925462 -1.045755 9 1 0 -1.305063 -2.584652 0.217140 10 6 0 0.288264 -0.956426 1.548701 11 6 0 -0.459079 1.874203 1.259108 12 1 0 -2.705526 2.219343 -0.076497 13 1 0 -4.049172 0.427464 -1.174268 14 1 0 -0.731937 2.916005 1.170067 15 1 0 0.461447 1.728744 1.806360 16 1 0 0.587504 -1.990168 1.642624 17 8 0 1.952194 1.254992 -0.859059 18 8 0 3.199276 -0.956842 -0.225291 19 16 0 2.260308 -0.118885 -0.857913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346941 0.000000 3 C 2.468748 1.473301 0.000000 4 C 2.873042 2.525501 1.487036 0.000000 5 C 2.436858 2.832365 2.526546 1.472989 0.000000 6 C 1.458036 2.439088 2.875937 2.469029 1.346806 7 H 4.601013 3.453414 2.143041 2.774140 4.221381 8 H 1.089122 2.133868 3.470294 3.960673 3.392452 9 H 2.129972 1.089915 2.187474 3.497554 3.922206 10 C 3.674892 2.442240 1.343926 2.486092 3.780142 11 C 4.215487 3.778771 2.485523 1.343583 2.440739 12 H 3.441300 3.922797 3.498389 2.187056 1.090529 13 H 2.184042 3.394154 3.962881 3.470289 2.134025 14 H 4.875074 4.662252 3.486536 2.137723 2.701344 15 H 4.918354 4.220502 2.773146 2.143016 3.452666 16 H 4.047735 2.706109 2.139390 3.487697 4.665302 17 O 5.290597 4.648786 3.695036 3.530340 4.444844 18 O 5.940144 4.870208 4.142488 4.840173 6.004856 19 S 5.112298 4.254649 3.513454 3.914549 4.918738 6 7 8 9 10 6 C 0.000000 7 H 4.920784 0.000000 8 H 2.183492 5.561057 0.000000 9 H 3.442331 3.718882 2.493090 0.000000 10 C 4.218958 1.080283 4.573274 2.638725 0.000000 11 C 3.673909 2.704724 5.302202 4.656477 2.941912 12 H 2.130379 4.924499 4.305295 5.012573 4.657204 13 H 1.088483 6.003581 2.457671 4.305693 5.305003 14 H 4.042902 3.727695 5.933753 5.611932 4.022424 15 H 4.601182 2.091493 6.001910 4.924588 2.703057 16 H 4.881343 1.796925 4.769043 2.442791 1.080273 17 O 5.204606 3.497640 6.186642 5.148864 3.668289 18 O 6.456767 3.324794 6.672192 4.809842 3.408965 19 S 5.415141 3.255985 5.897994 4.466276 3.222146 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571995 2.494256 0.000000 14 H 1.080616 2.436045 4.763695 0.000000 15 H 1.080746 3.716929 5.560860 1.799618 0.000000 16 H 4.021913 5.614214 5.939578 5.102427 3.724648 17 O 3.268684 4.820449 6.066346 3.752449 3.090506 18 O 4.858171 6.706488 7.440218 5.692135 4.340010 19 S 3.981111 5.544135 6.340987 4.719829 3.707828 16 17 18 19 16 H 0.000000 17 O 4.318780 0.000000 18 O 3.373161 2.617076 0.000000 19 S 3.542973 1.408004 1.408561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107747 0.5712296 0.5200514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1542763046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 0.000058 -0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128930842168E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025107 -0.000033359 -0.000031811 2 6 -0.000005610 0.000005635 0.000031472 3 6 -0.000095942 0.000008943 0.000120187 4 6 -0.000132682 0.000006621 0.000083161 5 6 -0.000118332 -0.000039711 0.000036328 6 6 -0.000035563 -0.000047552 -0.000012523 7 1 -0.000024337 0.000003132 0.000022301 8 1 0.000011726 0.000000371 -0.000005016 9 1 0.000003520 0.000003730 0.000002158 10 6 -0.000179152 0.000051455 0.000214578 11 6 -0.000171487 0.000029975 0.000093243 12 1 -0.000013597 -0.000006414 0.000004327 13 1 -0.000000478 -0.000006597 -0.000003053 14 1 -0.000016366 0.000001309 0.000006604 15 1 -0.000016729 0.000004937 0.000009727 16 1 -0.000013454 0.000005347 0.000021255 17 8 0.000455168 0.000079763 -0.000065399 18 8 -0.000201034 -0.000154963 -0.000142874 19 16 0.000529243 0.000087377 -0.000384665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529243 RMS 0.000127994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025743711 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.96361 # 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 -2.726924 -1.192738 -0.539167 2 6 0 -1.621676 -1.544274 0.145721 3 6 0 -0.788251 -0.553879 0.849411 4 6 0 -1.186312 0.873895 0.729743 5 6 0 -2.418609 1.168510 -0.021541 6 6 0 -3.141985 0.202672 -0.619671 7 1 0 0.914386 -0.284625 2.122455 8 1 0 -3.346255 -1.928052 -1.050917 9 1 0 -1.303082 -2.584063 0.218279 10 6 0 0.279212 -0.954155 1.560947 11 6 0 -0.467928 1.875814 1.263815 12 1 0 -2.714079 2.216938 -0.073663 13 1 0 -4.050616 0.423141 -1.176974 14 1 0 -0.741996 2.917199 1.173928 15 1 0 0.451933 1.731752 1.812539 16 1 0 0.579559 -1.987454 1.656148 17 8 0 1.969887 1.259459 -0.861605 18 8 0 3.194189 -0.965996 -0.229065 19 16 0 2.269505 -0.116128 -0.866518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468753 1.473316 0.000000 4 C 2.873080 2.525503 1.487047 0.000000 5 C 2.436901 2.832362 2.526508 1.473018 0.000000 6 C 1.458055 2.439054 2.875871 2.469032 1.346802 7 H 4.600874 3.453376 2.142922 2.773941 4.221040 8 H 1.089103 2.133870 3.470300 3.960683 3.392468 9 H 2.129985 1.089921 2.187470 3.497528 3.922208 10 C 3.674814 2.442229 1.343869 2.486047 3.779975 11 C 4.215426 3.778660 2.485507 1.343559 2.440814 12 H 3.441329 3.922778 3.498328 2.187075 1.090514 13 H 2.184038 3.394112 3.962805 3.470300 2.134021 14 H 4.875060 4.662166 3.486521 2.137711 2.701497 15 H 4.918160 4.220247 2.773045 2.142945 3.452695 16 H 4.047692 2.706147 2.139361 3.487670 4.665164 17 O 5.308226 4.666363 3.717942 3.555649 4.469102 18 O 5.933561 4.864917 4.146417 4.846988 6.008550 19 S 5.121577 4.266792 3.533540 3.933301 4.933831 6 7 8 9 10 6 C 0.000000 7 H 4.920454 0.000000 8 H 2.183503 5.560954 0.000000 9 H 3.442327 3.718934 2.493143 0.000000 10 C 4.218760 1.080282 4.573218 2.638752 0.000000 11 C 3.673895 2.704728 5.302089 4.656300 2.941978 12 H 2.130375 4.924074 4.305301 5.012559 4.656992 13 H 1.088486 6.003200 2.457667 4.305688 5.304768 14 H 4.042969 3.727598 5.933680 5.611770 4.022442 15 H 4.601085 2.091814 6.001648 4.924226 2.703189 16 H 4.881177 1.796991 4.769040 2.442897 1.080267 17 O 5.225569 3.521774 6.201406 5.162474 3.691508 18 O 6.454879 3.345356 6.661711 4.800385 3.420726 19 S 5.426490 3.286137 5.903713 4.475585 3.249021 11 12 13 14 15 11 C 0.000000 12 H 2.636362 0.000000 13 H 4.572019 2.494260 0.000000 14 H 1.080591 2.436382 4.763824 0.000000 15 H 1.080739 3.717095 5.560809 1.799605 0.000000 16 H 4.021939 5.614018 5.939366 5.102418 3.724679 17 O 3.292453 4.845322 6.086488 3.774362 3.110995 18 O 4.869874 6.712886 7.437434 5.704485 4.354992 19 S 3.999961 5.559489 6.350678 4.736415 3.727676 16 17 18 19 16 H 0.000000 17 O 4.337573 0.000000 18 O 3.381375 2.617570 0.000000 19 S 3.566738 1.407847 1.408426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024506 0.5684982 0.5181478 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8662083476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 0.000058 -0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129518578868E-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=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023775 -0.000032656 -0.000028267 2 6 -0.000006778 0.000003841 0.000032439 3 6 -0.000090315 0.000004850 0.000117338 4 6 -0.000122679 0.000003890 0.000075797 5 6 -0.000109313 -0.000038738 0.000032447 6 6 -0.000032446 -0.000045656 -0.000011912 7 1 -0.000024073 0.000002401 0.000021326 8 1 0.000011193 0.000000439 -0.000004427 9 1 0.000003116 0.000003379 0.000002376 10 6 -0.000176918 0.000046023 0.000207732 11 6 -0.000154335 0.000026778 0.000078980 12 1 -0.000012518 -0.000006104 0.000003841 13 1 -0.000000319 -0.000006254 -0.000002847 14 1 -0.000014527 0.000001176 0.000005114 15 1 -0.000015037 0.000004503 0.000008292 16 1 -0.000013635 0.000004797 0.000020821 17 8 0.000435361 0.000075627 -0.000052080 18 8 -0.000205068 -0.000138024 -0.000146129 19 16 0.000504517 0.000089728 -0.000360840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504517 RMS 0.000121923 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027904634 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.23290 # 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 -2.725829 -1.194642 -0.540852 2 6 0 -1.622175 -1.544480 0.147449 3 6 0 -0.793765 -0.553092 0.855675 4 6 0 -1.192974 0.874193 0.733911 5 6 0 -2.424442 1.166742 -0.019588 6 6 0 -3.144076 0.199881 -0.620564 7 1 0 0.901687 -0.281553 2.137604 8 1 0 -3.341521 -1.930660 -1.055932 9 1 0 -1.301253 -2.583586 0.219622 10 6 0 0.269921 -0.952089 1.573460 11 6 0 -0.476318 1.877319 1.267981 12 1 0 -2.722380 2.214490 -0.071010 13 1 0 -4.051989 0.418818 -1.179644 14 1 0 -0.751406 2.918317 1.177012 15 1 0 0.442935 1.734627 1.818065 16 1 0 0.571213 -1.984975 1.670093 17 8 0 1.987679 1.264091 -0.863747 18 8 0 3.188726 -0.975072 -0.233093 19 16 0 2.278635 -0.113169 -0.875092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468754 1.473329 0.000000 4 C 2.873107 2.525496 1.487056 0.000000 5 C 2.436942 2.832359 2.526464 1.473044 0.000000 6 C 1.458074 2.439021 2.875798 2.469029 1.346799 7 H 4.600732 3.453343 2.142810 2.773753 4.220684 8 H 1.089085 2.133873 3.470302 3.960681 3.392483 9 H 2.130000 1.089927 2.187468 3.497492 3.922210 10 C 3.674733 2.442224 1.343816 2.486003 3.779794 11 C 4.215344 3.778530 2.485491 1.343536 2.440890 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394070 3.962721 3.470307 2.134017 14 H 4.875021 4.662059 3.486506 2.137700 2.701650 15 H 4.917944 4.219974 2.772955 2.142880 3.452726 16 H 4.047640 2.706183 2.139329 3.487640 4.665007 17 O 5.326048 4.684189 3.740988 3.580654 4.493205 18 O 5.926625 4.859403 4.150146 4.853264 6.011706 19 S 5.130883 4.279083 3.553691 3.951688 4.948635 6 7 8 9 10 6 C 0.000000 7 H 4.920109 0.000000 8 H 2.183514 5.560849 0.000000 9 H 3.442324 3.719000 2.493199 0.000000 10 C 4.218549 1.080281 4.573163 2.638797 0.000000 11 C 3.673873 2.704787 5.301949 4.656098 2.942064 12 H 2.130373 4.923624 4.305308 5.012545 4.656756 13 H 1.088489 6.002796 2.457664 4.305685 5.304515 14 H 4.043024 3.727549 5.933574 5.611582 4.022477 15 H 4.600979 2.092257 6.001358 4.923838 2.703370 16 H 4.880992 1.797060 4.769030 2.443017 1.080263 17 O 5.246579 3.546336 6.216409 5.176426 3.715121 18 O 6.452521 3.366262 6.650890 4.790843 3.432723 19 S 5.437700 3.316726 5.909495 4.485193 3.276297 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572037 2.494267 0.000000 14 H 1.080567 2.436733 4.763945 0.000000 15 H 1.080731 3.717270 5.560752 1.799589 0.000000 16 H 4.021981 5.613796 5.939126 5.102422 3.724753 17 O 3.315356 4.869943 6.106707 3.795227 3.130456 18 O 4.880769 6.718687 7.434167 5.715900 4.369107 19 S 4.018030 5.574468 6.360233 4.752072 3.746631 16 17 18 19 16 H 0.000000 17 O 4.356965 0.000000 18 O 3.390191 2.618032 0.000000 19 S 3.591227 1.407704 1.408299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942377 0.5658249 0.5162716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5833389871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 0.000058 -0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130077013191E-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=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-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 0.000022489 -0.000032064 -0.000024839 2 6 -0.000007643 0.000002232 0.000033111 3 6 -0.000084623 0.000001418 0.000114078 4 6 -0.000113280 0.000001620 0.000068919 5 6 -0.000101064 -0.000037771 0.000028909 6 6 -0.000029735 -0.000044013 -0.000011177 7 1 -0.000023697 0.000001782 0.000020240 8 1 0.000010665 0.000000471 -0.000003858 9 1 0.000002764 0.000003063 0.000002556 10 6 -0.000173744 0.000041468 0.000199847 11 6 -0.000138830 0.000023915 0.000066038 12 1 -0.000011536 -0.000005819 0.000003399 13 1 -0.000000203 -0.000005957 -0.000002632 14 1 -0.000012879 0.000001007 0.000003794 15 1 -0.000013506 0.000004116 0.000006990 16 1 -0.000013697 0.000004365 0.000020252 17 8 0.000417476 0.000070962 -0.000040244 18 8 -0.000208304 -0.000122215 -0.000149403 19 16 0.000479347 0.000091421 -0.000335980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479347 RMS 0.000116042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030177648 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.50218 # 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 -2.724762 -1.196602 -0.542426 2 6 0 -1.622739 -1.544784 0.149304 3 6 0 -0.799310 -0.552431 0.861997 4 6 0 -1.199452 0.874398 0.737894 5 6 0 -2.430118 1.164917 -0.017747 6 6 0 -3.146105 0.197048 -0.621443 7 1 0 0.888748 -0.278685 2.153006 8 1 0 -3.336853 -1.933300 -1.060777 9 1 0 -1.299557 -2.583217 0.221164 10 6 0 0.260438 -0.950196 1.586171 11 6 0 -0.484272 1.878731 1.271619 12 1 0 -2.730452 2.211996 -0.068536 13 1 0 -4.053311 0.414473 -1.182263 14 1 0 -0.760208 2.919366 1.179354 15 1 0 0.434430 1.737389 1.822954 16 1 0 0.562530 -1.982696 1.684378 17 8 0 2.005622 1.268888 -0.865495 18 8 0 3.182882 -0.984090 -0.237401 19 16 0 2.287665 -0.110020 -0.883587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468750 1.473340 0.000000 4 C 2.873123 2.525481 1.487063 0.000000 5 C 2.436981 2.832357 2.526414 1.473069 0.000000 6 C 1.458092 2.438990 2.875719 2.469020 1.346795 7 H 4.600586 3.453317 2.142705 2.773576 4.220312 8 H 1.089067 2.133876 3.470300 3.960666 3.392496 9 H 2.130019 1.089933 2.187466 3.497447 3.922213 10 C 3.674651 2.442228 1.343767 2.485960 3.779596 11 C 4.215239 3.778380 2.485475 1.343514 2.440966 12 H 3.441388 3.922739 3.498179 2.187112 1.090484 13 H 2.184032 3.394029 3.962628 3.470309 2.134014 14 H 4.874956 4.661931 3.486491 2.137689 2.701803 15 H 4.917706 4.219682 2.772874 2.142821 3.452759 16 H 4.047579 2.706219 2.139295 3.487607 4.664831 17 O 5.344113 4.702293 3.764183 3.605409 4.517220 18 O 5.919330 4.853650 4.153657 4.859016 6.014337 19 S 5.140183 4.291465 3.573823 3.969668 4.963127 6 7 8 9 10 6 C 0.000000 7 H 4.919749 0.000000 8 H 2.183525 5.560743 0.000000 9 H 3.442324 3.719080 2.493259 0.000000 10 C 4.218324 1.080279 4.573109 2.638860 0.000000 11 C 3.673840 2.704898 5.301780 4.655870 2.942170 12 H 2.130374 4.923145 4.305316 5.012530 4.656494 13 H 1.088492 6.002369 2.457663 4.305683 5.304241 14 H 4.043067 3.727545 5.933435 5.611367 4.022528 15 H 4.600866 2.092820 6.001037 4.923421 2.703600 16 H 4.880786 1.797132 4.769015 2.443151 1.080260 17 O 5.267702 3.571238 6.231707 5.190736 3.739073 18 O 6.449702 3.387432 6.639721 4.781187 3.444887 19 S 5.448749 3.347584 5.915315 4.495035 3.303824 11 12 13 14 15 11 C 0.000000 12 H 2.636742 0.000000 13 H 4.572048 2.494280 0.000000 14 H 1.080544 2.437101 4.764058 0.000000 15 H 1.080723 3.717455 5.560688 1.799570 0.000000 16 H 4.022038 5.613545 5.938858 5.102441 3.724869 17 O 3.337475 4.894384 6.127073 3.815142 3.148952 18 O 4.890900 6.723913 7.430426 5.726441 4.382408 19 S 4.035304 5.589058 6.369637 4.766806 3.764674 16 17 18 19 16 H 0.000000 17 O 4.376890 0.000000 18 O 3.399514 2.618464 0.000000 19 S 3.616276 1.407573 1.408179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861589 0.5632121 0.5144221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3058673746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000437 0.000004 0.000367 Rot= 1.000000 0.000048 0.000057 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130607285535E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021219 -0.000031558 -0.000021484 2 6 -0.000008199 0.000000809 0.000033489 3 6 -0.000078855 -0.000001351 0.000110289 4 6 -0.000104426 -0.000000188 0.000062453 5 6 -0.000093495 -0.000036796 0.000025656 6 6 -0.000027399 -0.000042596 -0.000010311 7 1 -0.000023181 0.000001275 0.000019045 8 1 0.000010134 0.000000465 -0.000003305 9 1 0.000002463 0.000002781 0.000002698 10 6 -0.000169423 0.000037735 0.000190835 11 6 -0.000124879 0.000021373 0.000054335 12 1 -0.000010638 -0.000005557 0.000002993 13 1 -0.000000125 -0.000005701 -0.000002406 14 1 -0.000011413 0.000000810 0.000002639 15 1 -0.000012129 0.000003775 0.000005810 16 1 -0.000013621 0.000004041 0.000019539 17 8 0.000401252 0.000065609 -0.000029633 18 8 -0.000210741 -0.000107375 -0.000152616 19 16 0.000453457 0.000092450 -0.000310025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453457 RMS 0.000110272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032592350 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.77147 # 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 -2.723725 -1.198629 -0.543879 2 6 0 -1.623355 -1.545182 0.151277 3 6 0 -0.804866 -0.551878 0.868346 4 6 0 -1.205755 0.874521 0.741686 5 6 0 -2.435654 1.163032 -0.016015 6 6 0 -3.148085 0.194158 -0.622296 7 1 0 0.875636 -0.275977 2.168558 8 1 0 -3.332256 -1.935994 -1.065425 9 1 0 -1.297969 -2.582949 0.222899 10 6 0 0.250818 -0.948441 1.599001 11 6 0 -0.491822 1.880065 1.274748 12 1 0 -2.738321 2.209450 -0.066241 13 1 0 -4.054602 0.410084 -1.184811 14 1 0 -0.768456 2.920359 1.180994 15 1 0 0.426389 1.740061 1.827225 16 1 0 0.553585 -1.980579 1.698915 17 8 0 2.023776 1.273847 -0.866857 18 8 0 3.176652 -0.993071 -0.242014 19 16 0 2.296560 -0.106691 -0.891955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468742 1.473351 0.000000 4 C 2.873128 2.525458 1.487067 0.000000 5 C 2.437021 2.832356 2.526357 1.473093 0.000000 6 C 1.458111 2.438960 2.875632 2.469006 1.346793 7 H 4.600435 3.453297 2.142606 2.773409 4.219923 8 H 1.089049 2.133880 3.470295 3.960638 3.392509 9 H 2.130040 1.089939 2.187464 3.497391 3.922217 10 C 3.674566 2.442238 1.343722 2.485917 3.779382 11 C 4.215110 3.778210 2.485459 1.343493 2.441043 12 H 3.441418 3.922720 3.498090 2.187131 1.090468 13 H 2.184030 3.393989 3.962525 3.470306 2.134012 14 H 4.874867 4.661783 3.486475 2.137679 2.701958 15 H 4.917444 4.219369 2.772801 2.142767 3.452795 16 H 4.047509 2.706255 2.139257 3.487572 4.664636 17 O 5.362482 4.720708 3.787534 3.629978 4.541225 18 O 5.911668 4.847635 4.156926 4.864262 6.016463 19 S 5.149442 4.303873 3.593842 3.987201 4.977280 6 7 8 9 10 6 C 0.000000 7 H 4.919372 0.000000 8 H 2.183536 5.560635 0.000000 9 H 3.442327 3.719176 2.493322 0.000000 10 C 4.218085 1.080278 4.573057 2.638942 0.000000 11 C 3.673798 2.705060 5.301583 4.655615 2.942295 12 H 2.130377 4.922637 4.305326 5.012515 4.656207 13 H 1.088494 6.001917 2.457665 4.305685 5.303946 14 H 4.043100 3.727584 5.933264 5.611125 4.022594 15 H 4.600743 2.093499 6.000685 4.922976 2.703878 16 H 4.880560 1.797207 4.768996 2.443302 1.080259 17 O 5.289015 3.596376 6.247366 5.205423 3.763296 18 O 6.446427 3.408776 6.628197 4.771382 3.457142 19 S 5.459615 3.378524 5.921150 4.505041 3.331436 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572054 2.494297 0.000000 14 H 1.080522 2.437489 4.764165 0.000000 15 H 1.080715 3.717651 5.560619 1.799548 0.000000 16 H 4.022110 5.613267 5.938563 5.102473 3.725024 17 O 3.358898 4.918729 6.147671 3.834221 3.166556 18 O 4.900323 6.728591 7.426220 5.736179 4.394963 19 S 4.051774 5.603244 6.378878 4.780635 3.781795 16 17 18 19 16 H 0.000000 17 O 4.397265 0.000000 18 O 3.409231 2.618868 0.000000 19 S 3.641707 1.407454 1.408067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782384 0.5606624 0.5125983 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0339937923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000431 -0.000005 0.000360 Rot= 1.000000 0.000054 0.000056 -0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131110117399E-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=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019940 -0.000031113 -0.000018182 2 6 -0.000008444 -0.000000432 0.000033574 3 6 -0.000073024 -0.000003463 0.000105904 4 6 -0.000096066 -0.000001560 0.000056320 5 6 -0.000086531 -0.000035803 0.000022643 6 6 -0.000025405 -0.000041377 -0.000009317 7 1 -0.000022509 0.000000876 0.000017751 8 1 0.000009590 0.000000423 -0.000002764 9 1 0.000002209 0.000002535 0.000002803 10 6 -0.000163839 0.000034756 0.000180718 11 6 -0.000112375 0.000019146 0.000043796 12 1 -0.000009817 -0.000005317 0.000002614 13 1 -0.000000082 -0.000005485 -0.000002169 14 1 -0.000010120 0.000000596 0.000001636 15 1 -0.000010898 0.000003478 0.000004743 16 1 -0.000013395 0.000003817 0.000018685 17 8 0.000386424 0.000059394 -0.000019992 18 8 -0.000212403 -0.000093345 -0.000155708 19 16 0.000426743 0.000092876 -0.000283054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426743 RMS 0.000104571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035192982 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.04076 # 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 -2.722720 -1.200734 -0.545196 2 6 0 -1.624006 -1.545671 0.153364 3 6 0 -0.810408 -0.551416 0.874688 4 6 0 -1.211891 0.874573 0.745280 5 6 0 -2.441067 1.161082 -0.014394 6 6 0 -3.150032 0.191198 -0.623112 7 1 0 0.862423 -0.273375 2.184150 8 1 0 -3.327737 -1.938762 -1.069844 9 1 0 -1.296462 -2.582776 0.224820 10 6 0 0.241125 -0.946785 1.611870 11 6 0 -0.499001 1.881337 1.277384 12 1 0 -2.746014 2.206846 -0.064125 13 1 0 -4.055886 0.405623 -1.187271 14 1 0 -0.776210 2.921306 1.181970 15 1 0 0.418778 1.742670 1.830899 16 1 0 0.544461 -1.978579 1.713607 17 8 0 2.042207 1.278968 -0.867827 18 8 0 3.170025 -1.002040 -0.246959 19 16 0 2.305282 -0.103194 -0.900147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468728 1.473361 0.000000 4 C 2.873122 2.525427 1.487071 0.000000 5 C 2.437059 2.832356 2.526295 1.473115 0.000000 6 C 1.458130 2.438931 2.875539 2.468986 1.346790 7 H 4.600280 3.453283 2.142513 2.773249 4.219516 8 H 1.089031 2.133884 3.470286 3.960598 3.392521 9 H 2.130065 1.089945 2.187464 3.497326 3.922221 10 C 3.674479 2.442256 1.343679 2.485875 3.779152 11 C 4.214959 3.778020 2.485443 1.343473 2.441122 12 H 3.441449 3.922701 3.497992 2.187150 1.090453 13 H 2.184028 3.393949 3.962414 3.470299 2.134010 14 H 4.874753 4.661616 3.486458 2.137670 2.702115 15 H 4.917160 4.219037 2.772736 2.142718 3.452834 16 H 4.047431 2.706292 2.139216 3.487535 4.664422 17 O 5.381221 4.739465 3.811047 3.654422 4.565303 18 O 5.903631 4.841335 4.159928 4.869024 6.018101 19 S 5.158622 4.316240 3.613650 4.004243 4.991070 6 7 8 9 10 6 C 0.000000 7 H 4.918979 0.000000 8 H 2.183548 5.560526 0.000000 9 H 3.442332 3.719287 2.493389 0.000000 10 C 4.217830 1.080277 4.573006 2.639043 0.000000 11 C 3.673747 2.705270 5.301357 4.655334 2.942438 12 H 2.130383 4.922099 4.305339 5.012501 4.655894 13 H 1.088497 6.001441 2.457668 4.305689 5.303631 14 H 4.043123 3.727662 5.933062 5.610857 4.022674 15 H 4.600613 2.094288 6.000302 4.922501 2.704200 16 H 4.880314 1.797284 4.768973 2.443468 1.080260 17 O 5.310600 3.621633 6.263458 5.220503 3.787713 18 O 6.442704 3.430200 6.616306 4.761387 3.469403 19 S 5.470271 3.409354 5.926973 4.515134 3.358961 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572055 2.494318 0.000000 14 H 1.080501 2.437896 4.764267 0.000000 15 H 1.080706 3.717860 5.560545 1.799524 0.000000 16 H 4.022195 5.612961 5.938241 5.102516 3.725217 17 O 3.379721 4.943071 6.168591 3.852585 3.183341 18 O 4.909098 6.732748 7.421556 5.745194 4.406845 19 S 4.067433 5.617011 6.387941 4.793579 3.797989 16 17 18 19 16 H 0.000000 17 O 4.417992 0.000000 18 O 3.419216 2.619246 0.000000 19 S 3.667325 1.407347 1.407963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705021 0.5581788 0.5107994 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7679466208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 0.000055 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131585979883E-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=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018640 -0.000030707 -0.000014935 2 6 -0.000008394 -0.000001498 0.000033369 3 6 -0.000067155 -0.000004942 0.000100908 4 6 -0.000088167 -0.000002515 0.000050487 5 6 -0.000080112 -0.000034789 0.000019834 6 6 -0.000023717 -0.000040331 -0.000008212 7 1 -0.000021679 0.000000583 0.000016381 8 1 0.000009031 0.000000346 -0.000002236 9 1 0.000001997 0.000002323 0.000002874 10 6 -0.000156984 0.000032446 0.000169615 11 6 -0.000101198 0.000017227 0.000034326 12 1 -0.000009063 -0.000005098 0.000002261 13 1 -0.000000070 -0.000005304 -0.000001920 14 1 -0.000008989 0.000000376 0.000000775 15 1 -0.000009804 0.000003225 0.000003778 16 1 -0.000013015 0.000003674 0.000017699 17 8 0.000372747 0.000052109 -0.000011091 18 8 -0.000213335 -0.000079968 -0.000158630 19 16 0.000399267 0.000092844 -0.000255284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399267 RMS 0.000098937 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038042191 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.31005 # 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 -2.721748 -1.202930 -0.546362 2 6 0 -1.624675 -1.546244 0.155556 3 6 0 -0.815909 -0.551023 0.880987 4 6 0 -1.217869 0.874566 0.748667 5 6 0 -2.446376 1.159064 -0.012883 6 6 0 -3.151963 0.188151 -0.623878 7 1 0 0.849190 -0.270826 2.199671 8 1 0 -3.323304 -1.941631 -1.074000 9 1 0 -1.295006 -2.582689 0.226921 10 6 0 0.231425 -0.945185 1.624692 11 6 0 -0.505847 1.882566 1.279542 12 1 0 -2.753562 2.204175 -0.062194 13 1 0 -4.057190 0.401062 -1.189620 14 1 0 -0.783532 2.922220 1.182323 15 1 0 0.411560 1.745245 1.833992 16 1 0 0.535248 -1.976646 1.728357 17 8 0 2.060982 1.284246 -0.868391 18 8 0 3.162991 -1.011026 -0.252268 19 16 0 2.313790 -0.099541 -0.908117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346893 0.000000 3 C 2.468710 1.473369 0.000000 4 C 2.873107 2.525389 1.487073 0.000000 5 C 2.437097 2.832358 2.526227 1.473135 0.000000 6 C 1.458149 2.438903 2.875438 2.468960 1.346788 7 H 4.600121 3.453274 2.142426 2.773097 4.219091 8 H 1.089013 2.133888 3.470273 3.960547 3.392533 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442281 1.343640 2.485833 3.778906 11 C 4.214787 3.777811 2.485426 1.343453 2.441203 12 H 3.441482 3.922683 3.497886 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470289 2.134009 14 H 4.874618 4.661431 3.486441 2.137661 2.702275 15 H 4.916853 4.218685 2.772679 2.142674 3.452876 16 H 4.047346 2.706329 2.139174 3.487496 4.664191 17 O 5.400394 4.758593 3.834715 3.678801 4.589536 18 O 5.895208 4.834721 4.162634 4.873322 6.019269 19 S 5.167686 4.328494 3.633146 4.020750 5.004469 6 7 8 9 10 6 C 0.000000 7 H 4.918568 0.000000 8 H 2.183561 5.560415 0.000000 9 H 3.442339 3.719413 2.493460 0.000000 10 C 4.217562 1.080275 4.572957 2.639162 0.000000 11 C 3.673687 2.705524 5.301104 4.655028 2.942597 12 H 2.130391 4.921532 4.305353 5.012488 4.655555 13 H 1.088499 6.000940 2.457674 4.305695 5.303295 14 H 4.043138 3.727777 5.932831 5.610564 4.022767 15 H 4.600474 2.095181 5.999890 4.921997 2.704565 16 H 4.880050 1.797365 4.768947 2.443651 1.080263 17 O 5.332542 3.646874 6.280055 5.235986 3.812231 18 O 6.438538 3.451605 6.604036 4.751157 3.481579 19 S 5.480695 3.439875 5.932760 4.525234 3.386219 11 12 13 14 15 11 C 0.000000 12 H 2.637405 0.000000 13 H 4.572051 2.494344 0.000000 14 H 1.080482 2.438324 4.764366 0.000000 15 H 1.080698 3.718082 5.560466 1.799497 0.000000 16 H 4.022292 5.612630 5.937893 5.102571 3.725444 17 O 3.400032 4.967500 6.189929 3.870355 3.199373 18 O 4.917285 6.736412 7.416444 5.753566 4.418131 19 S 4.082273 5.630342 6.396814 4.805662 3.813250 16 17 18 19 16 H 0.000000 17 O 4.438962 0.000000 18 O 3.429334 2.619600 0.000000 19 S 3.692930 1.407251 1.407866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629769 0.5557646 0.5090244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5080116564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 0.000054 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132035260141E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017314 -0.000030320 -0.000011761 2 6 -0.000008068 -0.000002397 0.000032888 3 6 -0.000061297 -0.000005828 0.000095348 4 6 -0.000080711 -0.000003089 0.000044905 5 6 -0.000074189 -0.000033748 0.000017214 6 6 -0.000022305 -0.000039429 -0.000007005 7 1 -0.000020696 0.000000387 0.000014958 8 1 0.000008456 0.000000237 -0.000001724 9 1 0.000001826 0.000002144 0.000002907 10 6 -0.000148930 0.000030717 0.000157728 11 6 -0.000091236 0.000015612 0.000025840 12 1 -0.000008366 -0.000004900 0.000001930 13 1 -0.000000085 -0.000005153 -0.000001661 14 1 -0.000008009 0.000000162 0.000000044 15 1 -0.000008834 0.000003012 0.000002904 16 1 -0.000012494 0.000003599 0.000016609 17 8 0.000359968 0.000043571 -0.000002733 18 8 -0.000213606 -0.000067105 -0.000161352 19 16 0.000371263 0.000092528 -0.000227039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371263 RMS 0.000093403 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041212107 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.57933 # 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 -2.720813 -1.205229 -0.547362 2 6 0 -1.625344 -1.546896 0.157846 3 6 0 -0.821341 -0.550677 0.887207 4 6 0 -1.223697 0.874515 0.751835 5 6 0 -2.451599 1.156972 -0.011486 6 6 0 -3.153894 0.184999 -0.624581 7 1 0 0.836019 -0.268274 2.215005 8 1 0 -3.318965 -1.944623 -1.077856 9 1 0 -1.293571 -2.582678 0.229193 10 6 0 0.221789 -0.943599 1.637382 11 6 0 -0.512395 1.883773 1.281234 12 1 0 -2.760993 2.201431 -0.060451 13 1 0 -4.058539 0.396370 -1.191835 14 1 0 -0.790488 2.923117 1.182086 15 1 0 0.404703 1.747820 1.836517 16 1 0 0.526044 -1.974733 1.743064 17 8 0 2.080162 1.289671 -0.868521 18 8 0 3.155539 -1.020054 -0.257970 19 16 0 2.322044 -0.095743 -0.915819 --------------------------------------------------------------------- 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 2.525346 1.487074 0.000000 5 C 2.437136 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438877 2.875331 2.468930 1.346787 7 H 4.599957 3.453271 2.142345 2.772952 4.218651 8 H 1.088997 2.133893 3.470257 3.960486 3.392544 9 H 2.130123 1.089958 2.187467 3.497173 3.922236 10 C 3.674297 2.442313 1.343603 2.485791 3.778645 11 C 4.214594 3.777585 2.485408 1.343434 2.441286 12 H 3.441516 3.922666 3.497772 2.187188 1.090421 13 H 2.184027 3.393871 3.962166 3.470274 2.134009 14 H 4.874462 4.661230 3.486424 2.137652 2.702438 15 H 4.916525 4.218315 2.772627 2.142634 3.452923 16 H 4.047254 2.706368 2.139129 3.487455 4.663944 17 O 5.420058 4.778108 3.858521 3.703160 4.613998 18 O 5.886387 4.827764 4.165011 4.877172 6.019983 19 S 5.176594 4.340561 3.652223 4.036675 5.017448 6 7 8 9 10 6 C 0.000000 7 H 4.918141 0.000000 8 H 2.183574 5.560303 0.000000 9 H 3.442350 3.719552 2.493534 0.000000 10 C 4.217279 1.080273 4.572909 2.639297 0.000000 11 C 3.673620 2.705818 5.300826 4.654698 2.942770 12 H 2.130402 4.920938 4.305370 5.012477 4.655194 13 H 1.088501 6.000417 2.457683 4.305705 5.302941 14 H 4.043145 3.727924 5.932573 5.610247 4.022871 15 H 4.600329 2.096168 5.999450 4.921467 2.704967 16 H 4.879768 1.797447 4.768919 2.443849 1.080268 17 O 5.354919 3.671950 6.297226 5.251870 3.836743 18 O 6.433934 3.472889 6.591376 4.740643 3.493579 19 S 5.490859 3.469885 5.938484 4.535258 3.413029 11 12 13 14 15 11 C 0.000000 12 H 2.637653 0.000000 13 H 4.572043 2.494375 0.000000 14 H 1.080464 2.438773 4.764463 0.000000 15 H 1.080690 3.718316 5.560383 1.799468 0.000000 16 H 4.022401 5.612274 5.937521 5.102635 3.725703 17 O 3.419906 4.992100 6.211777 3.887643 3.214700 18 O 4.924947 6.739609 7.410889 5.761380 4.428894 19 S 4.096288 5.643220 6.405481 4.816906 3.827568 16 17 18 19 16 H 0.000000 17 O 4.460045 0.000000 18 O 3.439447 2.619931 0.000000 19 S 3.718317 1.407166 1.407775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556917 0.5534241 0.5072732 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2545594375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 0.000052 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132458405831E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015979 -0.000029931 -0.000008689 2 6 -0.000007486 -0.000003137 0.000032151 3 6 -0.000055518 -0.000006171 0.000089284 4 6 -0.000073689 -0.000003317 0.000039575 5 6 -0.000068728 -0.000032678 0.000014780 6 6 -0.000021145 -0.000038647 -0.000005718 7 1 -0.000019581 0.000000278 0.000013518 8 1 0.000007866 0.000000099 -0.000001238 9 1 0.000001692 0.000001998 0.000002911 10 6 -0.000139826 0.000029485 0.000145309 11 6 -0.000082376 0.000014286 0.000018243 12 1 -0.000007726 -0.000004721 0.000001619 13 1 -0.000000122 -0.000005031 -0.000001394 14 1 -0.000007161 -0.000000039 -0.000000576 15 1 -0.000007979 0.000002839 0.000002112 16 1 -0.000011844 0.000003576 0.000015440 17 8 0.000347853 0.000033600 0.000005246 18 8 -0.000213251 -0.000054682 -0.000163817 19 16 0.000343043 0.000092192 -0.000198755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347853 RMS 0.000088027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044772992 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.84862 # 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 -2.719916 -1.207643 -0.548179 2 6 0 -1.625990 -1.547621 0.160224 3 6 0 -0.826671 -0.550356 0.893308 4 6 0 -1.229380 0.874433 0.754770 5 6 0 -2.456754 1.154801 -0.010204 6 6 0 -3.155844 0.181727 -0.625208 7 1 0 0.822997 -0.265662 2.230040 8 1 0 -3.314729 -1.947763 -1.081374 9 1 0 -1.292122 -2.582733 0.231627 10 6 0 0.212291 -0.941981 1.649854 11 6 0 -0.518678 1.884980 1.282466 12 1 0 -2.768336 2.198606 -0.058901 13 1 0 -4.059961 0.391516 -1.193891 14 1 0 -0.797139 2.924011 1.181286 15 1 0 0.398176 1.750429 1.838478 16 1 0 0.516946 -1.972789 1.757628 17 8 0 2.099797 1.295229 -0.868176 18 8 0 3.147656 -1.029151 -0.264096 19 16 0 2.330002 -0.091813 -0.923214 --------------------------------------------------------------------- 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 2.525298 1.487074 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458189 2.438852 2.875218 2.468895 1.346785 7 H 4.599789 3.453273 2.142268 2.772813 4.218196 8 H 1.088980 2.133898 3.470237 3.960416 3.392556 9 H 2.130156 1.089965 2.187469 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778372 11 C 4.214383 3.777342 2.485390 1.343416 2.441371 12 H 3.441551 3.922651 3.497650 2.187208 1.090405 13 H 2.184027 3.393832 3.962031 3.470257 2.134009 14 H 4.874288 4.661015 3.486407 2.137643 2.702605 15 H 4.916179 4.217929 2.772582 2.142599 3.452973 16 H 4.047155 2.706407 2.139082 3.487413 4.663683 17 O 5.440257 4.798009 3.882425 3.727525 4.638749 18 O 5.877155 4.820431 4.167025 4.880590 6.020259 19 S 5.185306 4.352366 3.670776 4.051970 5.029977 6 7 8 9 10 6 C 0.000000 7 H 4.917700 0.000000 8 H 2.183589 5.560190 0.000000 9 H 3.442363 3.719704 2.493612 0.000000 10 C 4.216985 1.080271 4.572863 2.639449 0.000000 11 C 3.673545 2.706150 5.300524 4.654346 2.942957 12 H 2.130415 4.920320 4.305389 5.012466 4.654812 13 H 1.088504 5.999873 2.457694 4.305717 5.302570 14 H 4.043146 3.728102 5.932291 5.609910 4.022984 15 H 4.600177 2.097241 5.998986 4.920912 2.705404 16 H 4.879470 1.797532 4.768888 2.444061 1.080275 17 O 5.377795 3.696694 6.315025 5.268137 3.861122 18 O 6.428898 3.493948 6.578313 4.729797 3.505306 19 S 5.500740 3.499186 5.944120 4.545121 3.439210 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080446 2.439240 4.764558 0.000000 15 H 1.080682 3.718563 5.560297 1.799437 0.000000 16 H 4.022521 5.611897 5.937127 5.102709 3.725989 17 O 3.439401 5.016945 6.234213 3.904545 3.229350 18 O 4.932141 6.742365 7.404901 5.768711 4.439204 19 S 4.109466 5.655626 6.413931 4.827331 3.840931 16 17 18 19 16 H 0.000000 17 O 4.481094 0.000000 18 O 3.449414 2.620241 0.000000 19 S 3.743281 1.407092 1.407692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486770 0.5511622 0.5055461 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0080719866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 0.000051 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132856031229E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014650 -0.000029520 -0.000005764 2 6 -0.000006670 -0.000003722 0.000031188 3 6 -0.000049882 -0.000006043 0.000082851 4 6 -0.000067096 -0.000003245 0.000034490 5 6 -0.000063703 -0.000031586 0.000012535 6 6 -0.000020196 -0.000037966 -0.000004382 7 1 -0.000018351 0.000000243 0.000012081 8 1 0.000007267 -0.000000060 -0.000000783 9 1 0.000001590 0.000001886 0.000002883 10 6 -0.000129899 0.000028672 0.000132648 11 6 -0.000074510 0.000013240 0.000011440 12 1 -0.000007141 -0.000004560 0.000001336 13 1 -0.000000179 -0.000004932 -0.000001120 14 1 -0.000006436 -0.000000217 -0.000001097 15 1 -0.000007227 0.000002702 0.000001395 16 1 -0.000011085 0.000003598 0.000014218 17 8 0.000336183 0.000022054 0.000012967 18 8 -0.000212391 -0.000042560 -0.000166044 19 16 0.000315077 0.000092016 -0.000170841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336183 RMS 0.000082892 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048845501 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.11790 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 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 -2.766772 -1.137050 -0.432238 2 6 0 -1.612382 -1.553218 0.143998 3 6 0 -0.632395 -0.604144 0.661410 4 6 0 -0.931575 0.813310 0.528746 5 6 0 -2.175047 1.198163 -0.124408 6 6 0 -3.057764 0.272411 -0.573621 7 1 0 1.197668 -0.471337 1.810804 8 1 0 -3.505419 -1.847290 -0.804438 9 1 0 -1.384568 -2.612426 0.255623 10 6 0 0.594550 -1.039551 1.109454 11 6 0 0.011819 1.761101 0.853899 12 1 0 -2.372475 2.265649 -0.228578 13 1 0 -3.994849 0.555769 -1.047378 14 1 0 -0.093326 2.798847 0.557915 15 1 0 0.818519 1.591464 1.559012 16 1 0 0.849301 -2.091760 1.129716 17 8 0 1.399465 1.190611 -0.523094 18 8 0 3.206366 -0.647375 -0.148192 19 16 0 1.930324 -0.169262 -0.579496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355677 0.000000 3 C 2.456749 1.459051 0.000000 4 C 2.845231 2.492385 1.454745 0.000000 5 C 2.428604 2.821123 2.499119 1.456347 0.000000 6 C 1.446114 2.436601 2.859381 2.455293 1.355728 7 H 4.603390 3.441670 2.165150 2.797796 4.231723 8 H 1.090217 2.137662 3.456644 3.934570 3.392213 9 H 2.135503 1.089165 2.182572 3.466332 3.910226 10 C 3.699298 2.463028 1.376850 2.469690 3.768348 11 C 4.215922 3.758550 2.458953 1.376236 2.460969 12 H 3.431517 3.911560 3.472127 2.181518 1.090576 13 H 2.179956 3.397551 3.946068 3.454583 2.139211 14 H 4.859938 4.628102 3.446978 2.155428 2.713174 15 H 4.925868 4.219072 2.780564 2.174810 3.456880 16 H 4.053043 2.705837 2.151217 3.460074 4.641455 17 O 4.773237 4.128539 2.958488 2.585048 3.596685 18 O 5.999904 4.911849 3.923444 4.440090 5.689128 19 S 4.798022 3.871634 2.880365 3.222439 4.350980 6 7 8 9 10 6 C 0.000000 7 H 4.934302 0.000000 8 H 2.178716 5.554436 0.000000 9 H 3.436497 3.697403 2.491420 0.000000 10 C 4.230056 1.085592 4.596213 2.668309 0.000000 11 C 3.698155 2.702903 5.304859 4.629856 2.872026 12 H 2.135808 4.939239 4.304816 5.000602 4.638740 13 H 1.087597 6.015512 2.464397 4.306836 5.315972 14 H 4.056000 3.732358 5.923256 5.571405 3.938358 15 H 4.616664 2.112416 6.008940 4.921900 2.678526 16 H 4.873994 1.791930 4.771196 2.454650 1.082799 17 O 4.551102 2.872259 5.776321 4.777063 2.878666 18 O 6.345574 2.811320 6.849709 5.010106 2.925245 19 S 5.007607 2.518247 5.693302 4.201783 2.322552 11 12 13 14 15 11 C 0.000000 12 H 2.666680 0.000000 13 H 4.595767 2.495240 0.000000 14 H 1.084241 2.469289 4.778101 0.000000 15 H 1.084770 3.719199 5.570857 1.814229 0.000000 16 H 3.952466 5.586754 5.934218 5.013336 3.708286 17 O 2.036450 3.933189 5.456788 2.446105 2.198487 18 O 4.124327 6.294095 7.356194 4.823173 3.691715 19 S 3.075969 4.956411 5.987676 3.768094 2.984876 16 17 18 19 16 H 0.000000 17 O 3.715968 0.000000 18 O 3.045497 2.604541 0.000000 19 S 2.790343 1.460906 1.429300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253863 0.6934829 0.5933362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6684815263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.021076 -0.003767 -0.017997 Rot= 0.999996 -0.000248 -0.001394 0.002335 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392482360479E-02 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.55D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-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=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155960 0.000277942 0.000025249 2 6 0.000262287 0.000150782 0.000254478 3 6 -0.000447849 0.000339131 -0.000532911 4 6 -0.000256005 -0.000759963 -0.000501465 5 6 0.000475688 -0.000004232 0.000210557 6 6 -0.000011700 -0.000250209 0.000089334 7 1 -0.000117065 -0.000108020 0.000042845 8 1 0.000005750 0.000003283 0.000009112 9 1 0.000002959 0.000008936 0.000010648 10 6 0.001695123 0.000524308 -0.001628434 11 6 0.002630283 -0.000527564 -0.001917548 12 1 0.000025864 -0.000005869 0.000005096 13 1 0.000006077 0.000012324 0.000017667 14 1 0.000151819 -0.000072431 -0.000168779 15 1 -0.000186452 0.000056340 0.000052171 16 1 0.000056643 0.000024543 -0.000092907 17 8 -0.002310184 0.001072895 0.002088539 18 8 -0.000126217 0.000377422 0.000182930 19 16 -0.001701060 -0.001119618 0.001853417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002630283 RMS 0.000811439 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 = 0.000004145 at pt 40 Maximum DWI gradient std dev = 0.077774538 at pt 39 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 = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.26922 # 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 -2.767359 -1.135630 -0.431839 2 6 0 -1.611323 -1.552097 0.145431 3 6 0 -0.633530 -0.602441 0.658231 4 6 0 -0.931269 0.809550 0.525558 5 6 0 -2.172392 1.197681 -0.123233 6 6 0 -3.057624 0.271420 -0.572825 7 1 0 1.193207 -0.475145 1.817296 8 1 0 -3.504938 -1.847250 -0.803686 9 1 0 -1.384121 -2.611349 0.256796 10 6 0 0.605455 -1.034973 1.095952 11 6 0 0.029255 1.755470 0.838240 12 1 0 -2.370157 2.265012 -0.227499 13 1 0 -3.994413 0.556993 -1.045678 14 1 0 -0.075417 2.792063 0.536265 15 1 0 0.814942 1.590794 1.568794 16 1 0 0.855326 -2.088514 1.118900 17 8 0 1.386550 1.195134 -0.510638 18 8 0 3.205793 -0.645315 -0.147115 19 16 0 1.924903 -0.171590 -0.573997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357610 0.000000 3 C 2.454744 1.456327 0.000000 4 C 2.841049 2.486834 1.449127 0.000000 5 C 2.427667 2.819266 2.493837 1.453259 0.000000 6 C 1.443579 2.435753 2.855759 2.453041 1.357839 7 H 4.602274 3.438073 2.167165 2.798647 4.229806 8 H 1.090273 2.138625 3.454234 3.930552 3.392683 9 H 2.136659 1.089053 2.181799 3.461192 3.908261 10 C 3.704072 2.466781 1.383390 2.467617 3.766642 11 C 4.218129 3.756525 2.455898 1.383887 2.466335 12 H 3.429853 3.909632 3.467373 2.180794 1.090493 13 H 2.178861 3.397958 3.942477 3.451871 2.140361 14 H 4.859069 4.624228 3.442241 2.159388 2.715565 15 H 4.926338 4.217877 2.781632 2.178977 3.455671 16 H 4.054211 2.705502 2.153444 3.455828 4.637785 17 O 4.763783 4.118852 2.945887 2.568007 3.579966 18 O 6.000002 4.910442 3.923114 4.436711 5.685251 19 S 4.792380 3.863712 2.872211 3.213935 4.343491 6 7 8 9 10 6 C 0.000000 7 H 4.933518 0.000000 8 H 2.177648 5.552007 0.000000 9 H 3.435002 3.693392 2.491251 0.000000 10 C 4.231976 1.085909 4.600407 2.673491 0.000000 11 C 3.704367 2.699811 5.307168 4.626534 2.860943 12 H 2.136883 4.938340 4.304697 4.998569 4.636344 13 H 1.087528 6.014426 2.465468 4.306791 5.317867 14 H 4.059221 3.731635 5.922863 5.566656 3.927218 15 H 4.617797 2.114933 6.009174 4.920896 2.676213 16 H 4.872617 1.790218 4.771420 2.455953 1.083010 17 O 4.539580 2.871670 5.767896 4.770207 2.857379 18 O 6.344448 2.817512 6.849062 5.009565 2.908403 19 S 5.002183 2.519089 5.687158 4.194315 2.296759 11 12 13 14 15 11 C 0.000000 12 H 2.674436 0.000000 13 H 4.601674 2.494985 0.000000 14 H 1.084744 2.475267 4.780858 0.000000 15 H 1.085418 3.718346 5.570826 1.817115 0.000000 16 H 3.941748 5.582984 5.933302 5.002577 3.706931 17 O 1.993915 3.916331 5.445020 2.404898 2.192560 18 O 4.101839 6.290284 7.354993 4.800928 3.696037 19 S 3.049829 4.950215 5.982609 3.743955 2.988238 16 17 18 19 16 H 0.000000 17 O 3.704043 0.000000 18 O 3.034850 2.613244 0.000000 19 S 2.772091 1.470297 1.430847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385341 0.6958689 0.5945878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9849553198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000206 -0.000074 -0.000121 Rot= 1.000000 0.000031 -0.000004 0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464646803664E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-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=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.01D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000318577 0.000587028 0.000060920 2 6 0.000515477 0.000378723 0.000574181 3 6 -0.000805062 0.000664849 -0.001175043 4 6 -0.000321964 -0.001530926 -0.001145553 5 6 0.001004863 -0.000076856 0.000501205 6 6 -0.000019359 -0.000515391 0.000222304 7 1 -0.000219654 -0.000199068 0.000138306 8 1 0.000016146 0.000003541 0.000016012 9 1 0.000012032 0.000025588 0.000025964 10 6 0.003896831 0.001439290 -0.004119213 11 6 0.006164576 -0.001624925 -0.004918398 12 1 0.000059988 -0.000016175 0.000024406 13 1 0.000012275 0.000030954 0.000039973 14 1 0.000425915 -0.000160038 -0.000503068 15 1 -0.000296945 0.000064299 0.000185383 16 1 0.000135289 0.000072749 -0.000245856 17 8 -0.005701373 0.002449798 0.005296499 18 8 -0.000239870 0.000822275 0.000458991 19 16 -0.004320587 -0.002415716 0.004562989 ------------------------------------------------------------------- Cartesian Forces: Max 0.006164576 RMS 0.001972062 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 = 0.000005290 at pt 68 Maximum DWI gradient std dev = 0.038408795 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # 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 -2.768132 -1.134050 -0.431596 2 6 0 -1.610133 -1.550924 0.147014 3 6 0 -0.635313 -0.600613 0.654939 4 6 0 -0.931603 0.805442 0.522314 5 6 0 -2.169740 1.197246 -0.121795 6 6 0 -3.057616 0.270105 -0.572122 7 1 0 1.187430 -0.479915 1.825259 8 1 0 -3.504314 -1.847296 -0.803249 9 1 0 -1.383608 -2.610268 0.257716 10 6 0 0.616587 -1.030370 1.083042 11 6 0 0.047270 1.749985 0.822663 12 1 0 -2.368023 2.264337 -0.226510 13 1 0 -3.993902 0.558158 -1.044343 14 1 0 -0.059463 2.785930 0.516960 15 1 0 0.809703 1.591297 1.579696 16 1 0 0.860179 -2.085556 1.109816 17 8 0 1.373431 1.200729 -0.498379 18 8 0 3.205462 -0.643624 -0.146022 19 16 0 1.919904 -0.174238 -0.568836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359977 0.000000 3 C 2.452352 1.453050 0.000000 4 C 2.836267 2.480668 1.443041 0.000000 5 C 2.426724 2.817420 2.487987 1.449610 0.000000 6 C 1.440555 2.434853 2.851558 2.450369 1.360407 7 H 4.600843 3.433646 2.169472 2.800020 4.227822 8 H 1.090325 2.139803 3.451333 3.925936 3.393331 9 H 2.138055 1.088934 2.180927 3.455632 3.906302 10 C 3.709609 2.470912 1.391120 2.466072 3.765305 11 C 4.221056 3.754929 2.453439 1.393042 2.472379 12 H 3.428000 3.907702 3.462250 2.180004 1.090397 13 H 2.177507 3.398516 3.938328 3.448657 2.141750 14 H 4.858281 4.620578 3.437923 2.164022 2.717572 15 H 4.926837 4.216841 2.783473 2.183524 3.453612 16 H 4.055361 2.704674 2.156030 3.451595 4.634011 17 O 4.754808 4.109718 2.934285 2.551716 3.563129 18 O 6.000491 4.909075 3.923639 4.434160 5.681741 19 S 4.787250 3.856017 2.865058 3.206475 4.336589 6 7 8 9 10 6 C 0.000000 7 H 4.932584 0.000000 8 H 2.176314 5.548986 0.000000 9 H 3.433290 3.688608 2.491018 0.000000 10 C 4.234450 1.086162 4.605136 2.679182 0.000000 11 C 3.711575 2.697707 5.310157 4.623677 2.849964 12 H 2.138212 4.937806 4.304569 4.996531 4.634427 13 H 1.087473 6.013186 2.466583 4.306729 5.320319 14 H 4.062561 3.732577 5.922561 5.562330 3.916840 15 H 4.618661 2.119646 6.009417 4.920508 2.675276 16 H 4.871054 1.788025 4.771308 2.456822 1.083269 17 O 4.528320 2.873753 5.759843 4.764099 2.837518 18 O 6.343706 2.825810 6.848493 5.009017 2.891790 19 S 4.997315 2.522231 5.681215 4.186958 2.271629 11 12 13 14 15 11 C 0.000000 12 H 2.683088 0.000000 13 H 4.608387 2.494670 0.000000 14 H 1.085370 2.480777 4.783350 0.000000 15 H 1.086087 3.716626 5.570241 1.819892 0.000000 16 H 3.931241 5.579303 5.932261 4.992854 3.707099 17 O 1.950780 3.899187 5.433161 2.365790 2.188317 18 O 4.079448 6.287006 7.354053 4.781330 3.703058 19 S 3.024181 4.944710 5.977927 3.722828 2.994304 16 17 18 19 16 H 0.000000 17 O 3.694508 0.000000 18 O 3.025996 2.623381 0.000000 19 S 2.755726 1.481260 1.432394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508693 0.6980865 0.5957163 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2731986303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611006236068E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.49D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591604 0.001039713 0.000068958 2 6 0.000866123 0.000710140 0.001040713 3 6 -0.001426936 0.001086368 -0.002073199 4 6 -0.000582139 -0.002606913 -0.002016840 5 6 0.001680357 -0.000181945 0.000983689 6 6 -0.000063026 -0.000964645 0.000376492 7 1 -0.000385851 -0.000323504 0.000333828 8 1 0.000035802 0.000000384 0.000016099 9 1 0.000025365 0.000049355 0.000039270 10 6 0.006865928 0.002711457 -0.007319091 11 6 0.011147816 -0.003103641 -0.009048825 12 1 0.000102900 -0.000032976 0.000045136 13 1 0.000024913 0.000056043 0.000055620 14 1 0.000733250 -0.000277698 -0.000869098 15 1 -0.000466361 0.000104695 0.000414674 16 1 0.000222282 0.000137071 -0.000414106 17 8 -0.010463553 0.004923422 0.009613186 18 8 -0.000232265 0.001238941 0.000860765 19 16 -0.007493002 -0.004566267 0.007892728 ------------------------------------------------------------------- Cartesian Forces: Max 0.011147816 RMS 0.003557554 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 = 0.000005505 at pt 68 Maximum DWI gradient std dev = 0.016197479 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.80762 # 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 -2.769082 -1.132345 -0.431479 2 6 0 -1.608822 -1.549732 0.148716 3 6 0 -0.637597 -0.598825 0.651533 4 6 0 -0.932468 0.801179 0.519005 5 6 0 -2.167099 1.196877 -0.120127 6 6 0 -3.057717 0.268512 -0.571495 7 1 0 1.180622 -0.485301 1.834071 8 1 0 -3.503580 -1.847415 -0.803059 9 1 0 -1.383082 -2.609230 0.258418 10 6 0 0.627833 -1.025784 1.070739 11 6 0 0.065738 1.744651 0.807186 12 1 0 -2.366052 2.263657 -0.225628 13 1 0 -3.993315 0.559282 -1.043354 14 1 0 -0.045206 2.780433 0.499842 15 1 0 0.803149 1.592805 1.590991 16 1 0 0.864347 -2.082792 1.101917 17 8 0 1.360173 1.207239 -0.486267 18 8 0 3.205326 -0.642216 -0.144912 19 16 0 1.915265 -0.177176 -0.563980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362733 0.000000 3 C 2.449650 1.449251 0.000000 4 C 2.831092 2.474137 1.436845 0.000000 5 C 2.425819 2.815638 2.481810 1.445469 0.000000 6 C 1.437121 2.433930 2.846938 2.447367 1.363377 7 H 4.599081 3.428474 2.171913 2.801710 4.225618 8 H 1.090360 2.141168 3.447996 3.920908 3.394156 9 H 2.139659 1.088819 2.179912 3.449906 3.904412 10 C 3.715783 2.475333 1.399765 2.465106 3.764310 11 C 4.224642 3.753758 2.451691 1.403425 2.479017 12 H 3.426023 3.905825 3.456989 2.179101 1.090290 13 H 2.175946 3.399232 3.933789 3.445034 2.143348 14 H 4.857643 4.617198 3.434141 2.169112 2.719272 15 H 4.927237 4.215840 2.785960 2.188194 3.450661 16 H 4.056656 2.703573 2.158898 3.447553 4.630258 17 O 4.746304 4.101101 2.923618 2.536072 3.546239 18 O 6.001325 4.907731 3.924827 4.432326 5.678541 19 S 4.782574 3.848511 2.858735 3.199940 4.330211 6 7 8 9 10 6 C 0.000000 7 H 4.931379 0.000000 8 H 2.174756 5.545409 0.000000 9 H 3.431407 3.683251 2.490704 0.000000 10 C 4.237383 1.086450 4.610290 2.685321 0.000000 11 C 3.719640 2.696320 5.313742 4.621310 2.839141 12 H 2.139773 4.937411 4.304452 4.994553 4.632963 13 H 1.087447 6.011684 2.467746 4.306668 5.323235 14 H 4.066047 3.734680 5.922405 5.558477 3.907198 15 H 4.619133 2.126052 6.009535 4.920616 2.675520 16 H 4.869448 1.785514 4.771071 2.457552 1.083594 17 O 4.517325 2.877655 5.752162 4.758723 2.819039 18 O 6.343273 2.835563 6.847999 5.008524 2.875483 19 S 4.992920 2.526913 5.675451 4.179751 2.247203 11 12 13 14 15 11 C 0.000000 12 H 2.692522 0.000000 13 H 4.615789 2.494304 0.000000 14 H 1.086100 2.485899 4.785659 0.000000 15 H 1.086822 3.714026 5.569022 1.822299 0.000000 16 H 3.920965 5.575794 5.931241 4.984049 3.708498 17 O 1.907195 3.881843 5.421257 2.328613 2.184935 18 O 4.057171 6.284176 7.353314 4.764052 3.712026 19 S 2.999043 4.939820 5.973565 3.704405 3.002255 16 17 18 19 16 H 0.000000 17 O 3.686798 0.000000 18 O 3.018282 2.634692 0.000000 19 S 2.740623 1.493576 1.433924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0624182 0.7001563 0.5967298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5376479148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000093 -0.000061 -0.000018 Rot= 1.000000 0.000016 0.000012 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.852880266058E-02 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.24D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.69D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.87D-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 -0.000996305 0.001634521 0.000042641 2 6 0.001326523 0.001103686 0.001653777 3 6 -0.002310439 0.001483750 -0.003218101 4 6 -0.001056231 -0.003865512 -0.003123477 5 6 0.002480329 -0.000269937 0.001658549 6 6 -0.000152086 -0.001615780 0.000546794 7 1 -0.000616159 -0.000493518 0.000602401 8 1 0.000063482 -0.000006508 0.000008715 9 1 0.000040581 0.000075594 0.000046635 10 6 0.010470582 0.004231953 -0.010966349 11 6 0.017372291 -0.004867891 -0.014083468 12 1 0.000150286 -0.000053067 0.000064037 13 1 0.000044341 0.000086269 0.000062442 14 1 0.001038247 -0.000401086 -0.001224225 15 1 -0.000709089 0.000194760 0.000708176 16 1 0.000307651 0.000204444 -0.000583358 17 8 -0.016357199 0.008546968 0.014810756 18 8 -0.000102767 0.001617898 0.001371096 19 16 -0.010994038 -0.007606543 0.011622958 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372291 RMS 0.005493590 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 = 0.000003981 at pt 69 Maximum DWI gradient std dev = 0.008367751 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07687 # 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 -2.770176 -1.130563 -0.431445 2 6 0 -1.607423 -1.548550 0.150510 3 6 0 -0.640150 -0.597246 0.648031 4 6 0 -0.933662 0.796998 0.515608 5 6 0 -2.164485 1.196587 -0.118280 6 6 0 -3.057898 0.266718 -0.570910 7 1 0 1.173134 -0.491111 1.843163 8 1 0 -3.502763 -1.847593 -0.803046 9 1 0 -1.382583 -2.608265 0.258935 10 6 0 0.639068 -1.021245 1.058957 11 6 0 0.084514 1.739386 0.791759 12 1 0 -2.364209 2.262995 -0.224852 13 1 0 -3.992663 0.560389 -1.042645 14 1 0 -0.032337 2.775454 0.484585 15 1 0 0.795558 1.595173 1.602084 16 1 0 0.868127 -2.080194 1.094710 17 8 0 1.346820 1.214518 -0.474241 18 8 0 3.205340 -0.640997 -0.143779 19 16 0 1.910883 -0.180363 -0.559352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365789 0.000000 3 C 2.446775 1.445034 0.000000 4 C 2.825806 2.467559 1.430944 0.000000 5 C 2.424986 2.813955 2.475614 1.440975 0.000000 6 C 1.433398 2.433007 2.842140 2.444196 1.366644 7 H 4.597003 3.422681 2.174305 2.803608 4.223184 8 H 1.090368 2.142664 3.444350 3.915736 3.395132 9 H 2.141412 1.088717 2.178715 3.444304 3.902635 10 C 3.722391 2.479929 1.408912 2.464694 3.763585 11 C 4.228722 3.752916 2.450642 1.414580 2.486121 12 H 3.423992 3.904036 3.451853 2.178048 1.090172 13 H 2.174249 3.400090 3.929103 3.441166 2.145095 14 H 4.857143 4.614056 3.430926 2.174313 2.720720 15 H 4.927406 4.214781 2.788938 2.192650 3.446792 16 H 4.058103 2.702315 2.161840 3.443840 4.626593 17 O 4.738237 4.092971 2.913766 2.520858 3.529347 18 O 6.002434 4.906418 3.926406 4.431022 5.675595 19 S 4.778238 3.841135 2.852952 3.194090 4.324252 6 7 8 9 10 6 C 0.000000 7 H 4.929877 0.000000 8 H 2.173040 5.541342 0.000000 9 H 3.429410 3.677473 2.490299 0.000000 10 C 4.240622 1.086853 4.615698 2.691791 0.000000 11 C 3.728320 2.695489 5.317741 4.619345 2.828429 12 H 2.141514 4.937062 4.304363 4.992676 4.631854 13 H 1.087457 6.009908 2.468965 4.306623 5.326465 14 H 4.069624 3.737559 5.922365 5.555044 3.898155 15 H 4.619071 2.133838 6.009396 4.921101 2.676774 16 H 4.867849 1.782805 4.770771 2.458266 1.084029 17 O 4.506574 2.882655 5.744832 4.754036 2.801829 18 O 6.343070 2.846097 6.847565 5.008129 2.859530 19 S 4.988868 2.532374 5.669798 4.172676 2.223403 11 12 13 14 15 11 C 0.000000 12 H 2.702574 0.000000 13 H 4.623683 2.493895 0.000000 14 H 1.086944 2.490691 4.787809 0.000000 15 H 1.087662 3.710500 5.567084 1.824083 0.000000 16 H 3.910885 5.572480 5.930282 4.975983 3.710932 17 O 1.863240 3.864355 5.409348 2.293021 2.181723 18 O 4.034974 6.281689 7.352723 4.748635 3.722304 19 S 2.974318 4.935413 5.969434 3.688192 3.011359 16 17 18 19 16 H 0.000000 17 O 3.680473 0.000000 18 O 3.011264 2.646930 0.000000 19 S 2.726284 1.507018 1.435445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732794 0.7021140 0.5976459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7847531220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 0.000017 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120349203593E-01 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.19D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.87D-08 Max=5.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001483406 0.002272870 0.000005283 2 6 0.001832303 0.001483550 0.002336280 3 6 -0.003213789 0.001657943 -0.004488965 4 6 -0.001583143 -0.004979114 -0.004381546 5 6 0.003293953 -0.000306221 0.002440080 6 6 -0.000269791 -0.002362247 0.000735040 7 1 -0.000868517 -0.000682658 0.000869049 8 1 0.000095014 -0.000016813 -0.000003526 9 1 0.000052087 0.000097712 0.000047782 10 6 0.014205403 0.005792409 -0.014621114 11 6 0.024062285 -0.006768390 -0.019470909 12 1 0.000196005 -0.000071611 0.000079282 13 1 0.000068935 0.000119280 0.000061187 14 1 0.001309440 -0.000512852 -0.001525806 15 1 -0.000992126 0.000325394 0.000981078 16 1 0.000399369 0.000269556 -0.000760061 17 8 -0.022654384 0.012887670 0.020343538 18 8 0.000091312 0.001984279 0.001933842 19 16 -0.014540951 -0.011190758 0.015419485 ------------------------------------------------------------------- Cartesian Forces: Max 0.024062285 RMS 0.007561181 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 = 0.000001697 at pt 25 Maximum DWI gradient std dev = 0.005513522 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.34614 # 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 -2.771372 -1.128761 -0.431446 2 6 0 -1.605986 -1.547408 0.152363 3 6 0 -0.642706 -0.596015 0.644452 4 6 0 -0.934947 0.793119 0.512107 5 6 0 -2.161926 1.196373 -0.116309 6 6 0 -3.058127 0.264816 -0.570328 7 1 0 1.165333 -0.497151 1.851995 8 1 0 -3.501884 -1.847819 -0.803145 9 1 0 -1.382146 -2.607396 0.259318 10 6 0 0.650172 -1.016754 1.047556 11 6 0 0.103452 1.734073 0.776299 12 1 0 -2.362459 2.262371 -0.224155 13 1 0 -3.991955 0.561505 -1.042138 14 1 0 -0.020518 2.770839 0.470809 15 1 0 0.787252 1.598225 1.612429 16 1 0 0.871820 -2.077704 1.087711 17 8 0 1.333412 1.222405 -0.462221 18 8 0 3.205446 -0.639869 -0.142622 19 16 0 1.906639 -0.183757 -0.554855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369023 0.000000 3 C 2.443889 1.440558 0.000000 4 C 2.820705 2.461255 1.425697 0.000000 5 C 2.424249 2.812398 2.469704 1.436313 0.000000 6 C 1.429537 2.432109 2.837424 2.441037 1.370076 7 H 4.594636 3.416430 2.176451 2.805579 4.220532 8 H 1.090345 2.144219 3.440559 3.910705 3.396224 9 H 2.143237 1.088632 2.177327 3.439098 3.901001 10 C 3.729203 2.484595 1.418115 2.464741 3.763031 11 C 4.233094 3.752278 2.450193 1.425996 2.493553 12 H 3.421982 3.902363 3.447085 2.176826 1.090045 13 H 2.172503 3.401058 3.924526 3.437240 2.146911 14 H 4.856763 4.611114 3.428261 2.179280 2.721999 15 H 4.927239 4.213595 2.792212 2.196559 3.442044 16 H 4.059702 2.701039 2.164642 3.440546 4.623079 17 O 4.730559 4.085295 2.904552 2.505805 3.512510 18 O 6.003731 4.905152 3.928064 4.430009 5.672843 19 S 4.774101 3.833827 2.847359 3.188621 4.318599 6 7 8 9 10 6 C 0.000000 7 H 4.928068 0.000000 8 H 2.171256 5.536875 0.000000 9 H 3.427365 3.671430 2.489795 0.000000 10 C 4.243990 1.087428 4.621184 2.698477 0.000000 11 C 3.737339 2.695009 5.321940 4.617643 2.817717 12 H 2.143366 4.936667 4.304321 4.990931 4.630967 13 H 1.087503 6.007860 2.470248 4.306603 5.329828 14 H 4.073228 3.740812 5.922404 5.551952 3.889514 15 H 4.618371 2.142647 6.008902 4.921833 2.678803 16 H 4.866311 1.780008 4.770479 2.459099 1.084600 17 O 4.496030 2.888031 5.737822 4.749974 2.785691 18 O 6.343006 2.856734 6.847168 5.007865 2.843938 19 S 4.985013 2.537849 5.664174 4.165694 2.200071 11 12 13 14 15 11 C 0.000000 12 H 2.713066 0.000000 13 H 4.631846 2.493452 0.000000 14 H 1.087923 2.495236 4.789831 0.000000 15 H 1.088646 3.706051 5.564381 1.825052 0.000000 16 H 3.900899 5.569364 5.929417 4.968421 3.714153 17 O 1.818939 3.846774 5.397466 2.258610 2.178005 18 O 4.012777 6.279428 7.352211 4.734561 3.733219 19 S 2.949835 4.931339 5.965423 3.673630 3.020861 16 17 18 19 16 H 0.000000 17 O 3.675062 0.000000 18 O 3.004480 2.659834 0.000000 19 S 2.712178 1.521336 1.436967 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0836170 0.7040038 0.5984889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0224640186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 0.000019 0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.166136986324E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-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=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.10D-09 Max=1.25D-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 -0.001954225 0.002808928 -0.000001631 2 6 0.002268451 0.001762424 0.002965343 3 6 -0.003788264 0.001475062 -0.005703399 4 6 -0.001887702 -0.005606032 -0.005638846 5 6 0.003969170 -0.000282355 0.003188715 6 6 -0.000382559 -0.003023620 0.000945805 7 1 -0.001084565 -0.000852627 0.001051012 8 1 0.000124258 -0.000029193 -0.000015916 9 1 0.000054530 0.000110056 0.000045337 10 6 0.017428485 0.007175359 -0.017840722 11 6 0.030138407 -0.008640653 -0.024496117 12 1 0.000233571 -0.000083850 0.000091463 13 1 0.000095324 0.000151654 0.000055902 14 1 0.001518766 -0.000601051 -0.001742372 15 1 -0.001257543 0.000468760 0.001144425 16 1 0.000504408 0.000328688 -0.000948817 17 8 -0.028377613 0.017214903 0.025485778 18 8 0.000264330 0.002378574 0.002474429 19 16 -0.017867230 -0.014755028 0.018939609 ------------------------------------------------------------------- Cartesian Forces: Max 0.030138407 RMS 0.009467631 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 = 0.000004954 at pt 27 Maximum DWI gradient std dev = 0.004458805 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 1.61542 # 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 -2.772625 -1.126997 -0.431438 2 6 0 -1.604561 -1.546333 0.154242 3 6 0 -0.645039 -0.595200 0.640803 4 6 0 -0.936102 0.789693 0.508481 5 6 0 -2.159452 1.196228 -0.114260 6 6 0 -3.058378 0.262895 -0.569715 7 1 0 1.157538 -0.503257 1.860131 8 1 0 -3.500970 -1.848087 -0.803299 9 1 0 -1.381803 -2.606637 0.259619 10 6 0 0.661066 -1.012294 1.036379 11 6 0 0.122421 1.728607 0.760733 12 1 0 -2.360781 2.261799 -0.223494 13 1 0 -3.991197 0.562648 -1.041757 14 1 0 -0.009481 2.766467 0.458183 15 1 0 0.778555 1.601775 1.621594 16 1 0 0.875681 -2.075259 1.080527 17 8 0 1.319998 1.230755 -0.450145 18 8 0 3.205588 -0.638741 -0.141437 19 16 0 1.902414 -0.187323 -0.550387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372310 0.000000 3 C 2.441133 1.435994 0.000000 4 C 2.816020 2.455472 1.421321 0.000000 5 C 2.423625 2.810986 2.464302 1.431665 0.000000 6 C 1.425684 2.431255 2.832999 2.438048 1.373542 7 H 4.592006 3.409876 2.178187 2.807490 4.217688 8 H 1.090293 2.145765 3.436786 3.906047 3.397397 9 H 2.145059 1.088563 2.175776 3.434478 3.899527 10 C 3.736024 2.489263 1.427010 2.465112 3.762560 11 C 4.237574 3.751737 2.450195 1.437241 2.501196 12 H 3.420058 3.900823 3.442851 2.175453 1.089911 13 H 2.170785 3.402094 3.920254 3.433423 2.148712 14 H 4.856486 4.608352 3.426090 2.183757 2.723182 15 H 4.926664 4.212238 2.795580 2.199669 3.436501 16 H 4.061449 2.699883 2.167146 3.437694 4.619759 17 O 4.723231 4.078057 2.895799 2.490680 3.495795 18 O 6.005125 4.903946 3.929519 4.429042 5.670230 19 S 4.770024 3.826524 2.841622 3.183227 4.313140 6 7 8 9 10 6 C 0.000000 7 H 4.925960 0.000000 8 H 2.169492 5.532099 0.000000 9 H 3.425333 3.665256 2.489189 0.000000 10 C 4.247340 1.088196 4.626609 2.705291 0.000000 11 C 3.746449 2.694691 5.326152 4.616075 2.806894 12 H 2.145257 4.936152 4.304344 4.989335 4.630175 13 H 1.087579 6.005545 2.471604 4.306609 5.333164 14 H 4.076790 3.744127 5.922495 5.549139 3.881106 15 H 4.616978 2.152135 6.007994 4.922688 2.681350 16 H 4.864882 1.777193 4.770270 2.460180 1.085312 17 O 4.485669 2.893193 5.731119 4.746480 2.770418 18 O 6.342999 2.866904 6.846787 5.007756 2.828672 19 S 4.981217 2.542686 5.658504 4.158759 2.177005 11 12 13 14 15 11 C 0.000000 12 H 2.723837 0.000000 13 H 4.640074 2.492976 0.000000 14 H 1.089077 2.499597 4.791733 0.000000 15 H 1.089807 3.700731 5.560913 1.825112 0.000000 16 H 3.890895 5.566437 5.928671 4.961163 3.717898 17 O 1.774338 3.829172 5.385645 2.225081 2.173228 18 O 3.990509 6.277287 7.351709 4.721404 3.744153 19 S 2.925440 4.927462 5.961422 3.660250 3.030088 16 17 18 19 16 H 0.000000 17 O 3.670164 0.000000 18 O 2.997540 2.673157 0.000000 19 S 2.697845 1.536295 1.438499 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0936081 0.7058671 0.5992828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2582553636 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 0.000019 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220981828230E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=6.26D-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=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.89D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002317536 0.003133564 0.000056812 2 6 0.002541318 0.001881992 0.003436604 3 6 -0.003810965 0.000963792 -0.006721686 4 6 -0.001770787 -0.005617829 -0.006755955 5 6 0.004400011 -0.000211012 0.003782628 6 6 -0.000460416 -0.003450732 0.001180772 7 1 -0.001219342 -0.000973901 0.001101865 8 1 0.000145845 -0.000041546 -0.000023659 9 1 0.000045379 0.000110079 0.000043506 10 6 0.019695219 0.008227087 -0.020345486 11 6 0.034691531 -0.010298693 -0.028525882 12 1 0.000258730 -0.000087505 0.000102997 13 1 0.000119567 0.000180138 0.000051864 14 1 0.001646684 -0.000658399 -0.001859506 15 1 -0.001451887 0.000594169 0.001152391 16 1 0.000622407 0.000378539 -0.001144185 17 8 -0.032684963 0.020841271 0.029586189 18 8 0.000337163 0.002834171 0.002931514 19 16 -0.020787958 -0.017805185 0.021949216 ------------------------------------------------------------------- Cartesian Forces: Max 0.034691531 RMS 0.010970258 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 = 0.000006894 at pt 28 Maximum DWI gradient std dev = 0.003719387 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 1.88471 # 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 -2.773901 -1.125311 -0.431380 2 6 0 -1.603189 -1.545351 0.156120 3 6 0 -0.646985 -0.594807 0.637067 4 6 0 -0.936956 0.786774 0.504703 5 6 0 -2.157078 1.196146 -0.112168 6 6 0 -3.058630 0.261025 -0.569036 7 1 0 1.149991 -0.509322 1.867270 8 1 0 -3.500046 -1.848392 -0.803460 9 1 0 -1.381586 -2.605998 0.259889 10 6 0 0.671723 -1.007849 1.025270 11 6 0 0.141294 1.722933 0.745032 12 1 0 -2.359159 2.261289 -0.222825 13 1 0 -3.990391 0.563833 -1.041431 14 1 0 0.000927 2.762275 0.446471 15 1 0 0.769748 1.605659 1.629298 16 1 0 0.879899 -2.072803 1.072877 17 8 0 1.306651 1.239449 -0.437991 18 8 0 3.205715 -0.637538 -0.140218 19 16 0 1.898105 -0.191042 -0.545854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375557 0.000000 3 C 2.438603 1.431492 0.000000 4 C 2.811884 2.450345 1.417875 0.000000 5 C 2.423124 2.809729 2.459521 1.427170 0.000000 6 C 1.421952 2.430464 2.828986 2.435330 1.376944 7 H 4.589136 3.403145 2.179411 2.809235 4.214677 8 H 1.090218 2.147252 3.433154 3.901900 3.398626 9 H 2.146818 1.088507 2.174118 3.430530 3.898219 10 C 3.742720 2.493904 1.435374 2.465666 3.762111 11 C 4.242028 3.751230 2.450502 1.448024 2.508947 12 H 3.418269 3.899436 3.439220 2.173971 1.089776 13 H 2.169151 3.403163 3.916397 3.429826 2.150438 14 H 4.856297 4.605773 3.424342 2.187606 2.724303 15 H 4.925651 4.210694 2.798876 2.201845 3.430265 16 H 4.063347 2.698958 2.169281 3.435253 4.616664 17 O 4.716252 4.071271 2.887376 2.475350 3.479290 18 O 6.006539 4.902806 3.930560 4.427901 5.667692 19 S 4.765879 3.819160 2.835457 3.177635 4.307770 6 7 8 9 10 6 C 0.000000 7 H 4.923567 0.000000 8 H 2.167820 5.527092 0.000000 9 H 3.423363 3.659045 2.488483 0.000000 10 C 4.250575 1.089144 4.631891 2.712189 0.000000 11 C 3.755458 2.694411 5.330248 4.614561 2.795901 12 H 2.147132 4.935475 4.304444 4.987900 4.629390 13 H 1.087671 6.002977 2.473034 4.306637 5.336361 14 H 4.080245 3.747314 5.922617 5.546577 3.872830 15 H 4.614888 2.162026 6.006656 4.923573 2.684191 16 H 4.863604 1.774397 4.770211 2.461618 1.086154 17 O 4.475507 2.897753 5.724741 4.743534 2.755833 18 O 6.342974 2.876186 6.846407 5.007820 2.813647 19 S 4.977361 2.546398 5.652716 4.151821 2.153978 11 12 13 14 15 11 C 0.000000 12 H 2.734746 0.000000 13 H 4.648203 2.492467 0.000000 14 H 1.090446 2.503787 4.793498 0.000000 15 H 1.091161 3.694626 5.556718 1.824260 0.000000 16 H 3.880803 5.563694 5.928058 4.954085 3.721938 17 O 1.729554 3.811642 5.373942 2.192302 2.167039 18 O 3.968144 6.275176 7.351151 4.708885 3.754604 19 S 2.901047 4.923674 5.957333 3.647749 3.038520 16 17 18 19 16 H 0.000000 17 O 3.665495 0.000000 18 O 2.990151 2.686669 0.000000 19 S 2.682920 1.551694 1.440050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1034071 0.7077379 0.6000481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4979872589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.282188343498E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.62D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.90D-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 -0.002526544 0.003214558 0.000194848 2 6 0.002620394 0.001830238 0.003701882 3 6 -0.003272963 0.000275220 -0.007495545 4 6 -0.001205654 -0.005123805 -0.007656196 5 6 0.004564778 -0.000113613 0.004160832 6 6 -0.000488704 -0.003584371 0.001436725 7 1 -0.001256033 -0.001035535 0.001022632 8 1 0.000156529 -0.000051698 -0.000023475 9 1 0.000025318 0.000098484 0.000046098 10 6 0.020880851 0.008877957 -0.022048940 11 6 0.037215462 -0.011538624 -0.031130312 12 1 0.000270209 -0.000083071 0.000116644 13 1 0.000138545 0.000202438 0.000053416 14 1 0.001682950 -0.000679611 -0.001877633 15 1 -0.001545816 0.000680353 0.001015129 16 1 0.000745316 0.000415434 -0.001332052 17 8 -0.035064989 0.023333782 0.032201693 18 8 0.000265472 0.003362799 0.003276207 19 16 -0.023205122 -0.020080933 0.024338047 ------------------------------------------------------------------- Cartesian Forces: Max 0.037215462 RMS 0.011935304 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 = 0.000007639 at pt 19 Maximum DWI gradient std dev = 0.003119508 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 = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 2.15399 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.775177 -1.123727 -0.431238 2 6 0 -1.601891 -1.544482 0.157984 3 6 0 -0.648443 -0.594799 0.633194 4 6 0 -0.937388 0.784349 0.500729 5 6 0 -2.154803 1.196117 -0.110050 6 6 0 -3.058870 0.259255 -0.568261 7 1 0 1.142865 -0.515295 1.873229 8 1 0 -3.499136 -1.848726 -0.803581 9 1 0 -1.381521 -2.605489 0.260182 10 6 0 0.682178 -1.003402 1.014067 11 6 0 0.159941 1.717060 0.729225 12 1 0 -2.357584 2.260845 -0.222096 13 1 0 -3.989541 0.565070 -1.041092 14 1 0 0.010758 2.758255 0.435524 15 1 0 0.761053 1.609744 1.635399 16 1 0 0.884622 -2.070301 1.064550 17 8 0 1.293475 1.248396 -0.425781 18 8 0 3.205780 -0.636184 -0.138953 19 16 0 1.893611 -0.194921 -0.541163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378701 0.000000 3 C 2.436345 1.427160 0.000000 4 C 2.808342 2.445913 1.415304 0.000000 5 C 2.422747 2.808637 2.455385 1.422921 0.000000 6 C 1.418414 2.429750 2.825431 2.432930 1.380219 7 H 4.586045 3.396318 2.180090 2.810744 4.211525 8 H 1.090128 2.148653 3.429738 3.898315 3.399895 9 H 2.148477 1.088459 2.172422 3.427261 3.897082 10 C 3.749224 2.498523 1.443112 2.466285 3.761646 11 C 4.246370 3.750736 2.451000 1.458180 2.516705 12 H 3.416644 3.898211 3.436189 2.172435 1.089642 13 H 2.167635 3.404243 3.912987 3.426505 2.152051 14 H 4.856181 4.603391 3.422951 2.190784 2.725358 15 H 4.924203 4.208967 2.801982 2.203056 3.423433 16 H 4.065404 2.698350 2.171051 3.433168 4.613814 17 O 4.709663 4.064984 2.879208 2.459778 3.463097 18 O 6.007909 4.901722 3.931025 4.426392 5.665158 19 S 4.761549 3.811648 2.828614 3.171603 4.302384 6 7 8 9 10 6 C 0.000000 7 H 4.920912 0.000000 8 H 2.166286 5.521912 0.000000 9 H 3.421487 3.652856 2.487684 0.000000 10 C 4.253646 1.090247 4.637003 2.719169 0.000000 11 C 3.764228 2.694122 5.334151 4.613083 2.784740 12 H 2.148953 4.934621 4.304631 4.986633 4.628559 13 H 1.087769 6.000171 2.474535 4.306685 5.339358 14 H 4.083528 3.750306 5.922753 5.544270 3.864657 15 H 4.612131 2.172127 6.004902 4.924433 2.687156 16 H 4.862513 1.771636 4.770361 2.463502 1.087109 17 O 4.465603 2.901506 5.718742 4.741158 2.741795 18 O 6.342867 2.884287 6.846012 5.008075 2.798727 19 S 4.973337 2.548636 5.646738 4.144815 2.130716 11 12 13 14 15 11 C 0.000000 12 H 2.745659 0.000000 13 H 4.656104 2.491926 0.000000 14 H 1.092063 2.507772 4.795085 0.000000 15 H 1.092704 3.687833 5.551855 1.822558 0.000000 16 H 3.870621 5.561132 5.927595 4.947147 3.726107 17 O 1.684810 3.794308 5.362444 2.160297 2.159284 18 O 3.945710 6.273015 7.350478 4.696851 3.764201 19 S 2.876659 4.919884 5.953067 3.635973 3.045804 16 17 18 19 16 H 0.000000 17 O 3.660874 0.000000 18 O 2.982094 2.700152 0.000000 19 S 2.667100 1.567367 1.441622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1131391 0.7096445 0.6008007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7458573780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 0.000014 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346609665957E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-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 -0.002576221 0.003079157 0.000409265 2 6 0.002528581 0.001630329 0.003761867 3 6 -0.002307348 -0.000420912 -0.008046056 4 6 -0.000301222 -0.004343258 -0.008319171 5 6 0.004502210 -0.000010749 0.004316482 6 6 -0.000466466 -0.003441952 0.001706865 7 1 -0.001201196 -0.001041921 0.000843540 8 1 0.000155173 -0.000057843 -0.000013601 9 1 -0.000002791 0.000077981 0.000055641 10 6 0.021080823 0.009117625 -0.022982082 11 6 0.037534179 -0.012157285 -0.032052576 12 1 0.000268891 -0.000072631 0.000134577 13 1 0.000150327 0.000217281 0.000063245 14 1 0.001625154 -0.000660347 -0.001805184 15 1 -0.001535650 0.000718743 0.000779228 16 1 0.000860619 0.000435987 -0.001495735 17 8 -0.035286406 0.024505878 0.033072002 18 8 0.000041695 0.003956807 0.003509420 19 16 -0.025070351 -0.021532889 0.026062273 ------------------------------------------------------------------- Cartesian Forces: Max 0.037534179 RMS 0.012316530 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 = 0.000007778 at pt 29 Maximum DWI gradient std dev = 0.002780054 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 = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 2.42327 # 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 -2.776440 -1.122257 -0.430972 2 6 0 -1.600673 -1.543741 0.159831 3 6 0 -0.649340 -0.595125 0.629097 4 6 0 -0.937311 0.782355 0.496484 5 6 0 -2.152607 1.196137 -0.107908 6 6 0 -3.059087 0.257616 -0.567349 7 1 0 1.136275 -0.521185 1.877898 8 1 0 -3.498266 -1.849078 -0.803610 9 1 0 -1.381635 -2.605120 0.260557 10 6 0 0.692517 -0.998930 1.002577 11 6 0 0.178208 1.711057 0.713399 12 1 0 -2.356046 2.260473 -0.221242 13 1 0 -3.988650 0.566374 -1.040669 14 1 0 0.019982 2.754446 0.425256 15 1 0 0.752627 1.613937 1.639878 16 1 0 0.889975 -2.067732 1.055354 17 8 0 1.280622 1.257530 -0.413585 18 8 0 3.205736 -0.634599 -0.137619 19 16 0 1.888823 -0.198999 -0.536213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381711 0.000000 3 C 2.434373 1.423067 0.000000 4 C 2.805373 2.442152 1.413493 0.000000 5 C 2.422496 2.807712 2.451858 1.418961 0.000000 6 C 1.415110 2.429124 2.822327 2.430848 1.383334 7 H 4.582740 3.389434 2.180228 2.811989 4.208250 8 H 1.090029 2.149956 3.426577 3.895277 3.401197 9 H 2.150018 1.088416 2.170751 3.424627 3.896116 10 C 3.755521 2.503150 1.450216 2.466870 3.761147 11 C 4.250552 3.750275 2.451615 1.467625 2.524358 12 H 3.415198 3.897159 3.433709 2.170892 1.089515 13 H 2.166254 3.405322 3.910012 3.423472 2.153532 14 H 4.856123 4.601237 3.421866 2.193314 2.726304 15 H 4.922346 4.207076 2.804842 2.203354 3.416094 16 H 4.067639 2.698121 2.172500 3.431371 4.611217 17 O 4.703556 4.059284 2.871283 2.444023 3.447357 18 O 6.009184 4.900672 3.930779 4.424329 5.662536 19 S 4.756906 3.803865 2.820839 3.164894 4.296860 6 7 8 9 10 6 C 0.000000 7 H 4.918010 0.000000 8 H 2.164915 5.516590 0.000000 9 H 3.419726 3.646703 2.486801 0.000000 10 C 4.256537 1.091489 4.641953 2.726270 0.000000 11 C 3.772649 2.693856 5.337822 4.611676 2.773476 12 H 2.150696 4.933591 4.304908 4.985539 4.627653 13 H 1.087866 5.997139 2.476103 4.306749 5.342130 14 H 4.086575 3.753137 5.922890 5.542256 3.856608 15 H 4.608755 2.182335 6.002766 4.925245 2.690137 16 H 4.861635 1.768912 4.770767 2.465907 1.088170 17 O 4.456069 2.904403 5.713222 4.739424 2.728185 18 O 6.342612 2.890993 6.845594 5.008540 2.783712 19 S 4.969032 2.549130 5.640478 4.137650 2.106872 11 12 13 14 15 11 C 0.000000 12 H 2.756420 0.000000 13 H 4.663663 2.491350 0.000000 14 H 1.093947 2.511470 4.796429 0.000000 15 H 1.094419 3.680439 5.546389 1.820119 0.000000 16 H 3.860414 5.558751 5.927294 4.940375 3.730310 17 O 1.640457 3.777333 5.351277 2.129231 2.150003 18 O 3.923297 6.270714 7.349628 4.685240 3.772684 19 S 2.852376 4.916007 5.948526 3.624889 3.051728 16 17 18 19 16 H 0.000000 17 O 3.656194 0.000000 18 O 2.973182 2.713369 0.000000 19 S 2.650085 1.583169 1.443220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1229065 0.7116133 0.6015540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0047345381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 0.000010 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411009835620E-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=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.99D-08 Max=4.60D-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 -0.002483440 0.002780149 0.000688970 2 6 0.002312836 0.001321353 0.003640700 3 6 -0.001087675 -0.001000428 -0.008421666 4 6 0.000776772 -0.003487781 -0.008750173 5 6 0.004270204 0.000080768 0.004269265 6 6 -0.000399891 -0.003078598 0.001982771 7 1 -0.001073367 -0.001005186 0.000603216 8 1 0.000141837 -0.000058741 0.000006981 9 1 -0.000035144 0.000051878 0.000073445 10 6 0.020465270 0.008961981 -0.023208686 11 6 0.035645164 -0.011973747 -0.031139565 12 1 0.000256501 -0.000058556 0.000158231 13 1 0.000153855 0.000224048 0.000082776 14 1 0.001476705 -0.000598168 -0.001653141 15 1 -0.001435077 0.000710348 0.000503412 16 1 0.000954854 0.000436941 -0.001620082 17 8 -0.033276556 0.024322488 0.032048969 18 8 -0.000317146 0.004598166 0.003650027 19 16 -0.026345702 -0.022226913 0.027084547 ------------------------------------------------------------------- Cartesian Forces: Max 0.035645164 RMS 0.012114569 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= -0.0010947551 Current lowest Hessian eigenvalue = 0.0002125100 Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007738 at pt 29 Maximum DWI gradient std dev = 0.002570138 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.69255 # 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 -2.777687 -1.120899 -0.430531 2 6 0 -1.599529 -1.543142 0.161667 3 6 0 -0.649605 -0.595733 0.624630 4 6 0 -0.936651 0.780706 0.491858 5 6 0 -2.150457 1.196200 -0.105730 6 6 0 -3.059270 0.256129 -0.566245 7 1 0 1.130303 -0.527060 1.881197 8 1 0 -3.497469 -1.849434 -0.803476 9 1 0 -1.381956 -2.604902 0.261089 10 6 0 0.702884 -0.994405 0.990549 11 6 0 0.195878 1.705069 0.697722 12 1 0 -2.354533 2.260172 -0.220176 13 1 0 -3.987722 0.567762 -1.040072 14 1 0 0.028501 2.750936 0.415635 15 1 0 0.744562 1.618179 1.642817 16 1 0 0.896090 -2.065089 1.045060 17 8 0 1.268322 1.266807 -0.401535 18 8 0 3.205527 -0.632675 -0.136175 19 16 0 1.883598 -0.203356 -0.530882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384574 0.000000 3 C 2.432673 1.419252 0.000000 4 C 2.802913 2.438996 1.412305 0.000000 5 C 2.422367 2.806958 2.448878 1.415299 0.000000 6 C 1.412060 2.428595 2.819634 2.429048 1.386272 7 H 4.579205 3.382482 2.179850 2.812971 4.204864 8 H 1.089925 2.151161 3.423680 3.892726 3.402525 9 H 2.151434 1.088373 2.169162 3.422556 3.895321 10 C 3.761628 2.507841 1.456730 2.467343 3.760602 11 C 4.254544 3.749896 2.452320 1.476296 2.531752 12 H 3.413935 3.896284 3.431715 2.169379 1.089395 13 H 2.165018 3.406400 3.907426 3.420700 2.154872 14 H 4.856110 4.599358 3.421067 2.195253 2.727065 15 H 4.920118 4.205059 2.807456 2.202849 3.408316 16 H 4.070074 2.698320 2.173693 3.429798 4.608879 17 O 4.698103 4.054328 2.863654 2.428240 3.432278 18 O 6.010313 4.899615 3.929661 4.421505 5.659706 19 S 4.751793 3.795632 2.811811 3.157242 4.291050 6 7 8 9 10 6 C 0.000000 7 H 4.914863 0.000000 8 H 2.163721 5.511117 0.000000 9 H 3.418093 3.640553 2.485845 0.000000 10 C 4.259254 1.092863 4.646781 2.733565 0.000000 11 C 3.780613 2.693726 5.341245 4.610429 2.762238 12 H 2.152349 4.932394 4.305276 4.984623 4.626654 13 H 1.087957 5.993882 2.477733 4.306836 5.344677 14 H 4.089313 3.755941 5.923015 5.540603 3.848752 15 H 4.604810 2.192640 6.000293 4.926019 2.693099 16 H 4.860991 1.766214 4.771473 2.468908 1.089341 17 O 4.447094 2.906522 5.708351 4.738478 2.714903 18 O 6.342130 2.896118 6.845141 5.009242 2.768317 19 S 4.964305 2.547618 5.633805 4.130192 2.081969 11 12 13 14 15 11 C 0.000000 12 H 2.766817 0.000000 13 H 4.670750 2.490740 0.000000 14 H 1.096096 2.514749 4.797435 0.000000 15 H 1.096270 3.672505 5.540377 1.817101 0.000000 16 H 3.850328 5.556551 5.927166 4.933860 3.734533 17 O 1.597052 3.760950 5.340635 2.099419 2.139431 18 O 3.901079 6.268165 7.348531 4.674057 3.779882 19 S 2.828418 4.911951 5.943593 3.614571 3.056201 16 17 18 19 16 H 0.000000 17 O 3.651400 0.000000 18 O 2.963212 2.726025 0.000000 19 S 2.631503 1.598961 1.444854 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327963 0.7136742 0.6023200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2763965222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 0.000004 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.472243011584E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-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 -0.002271678 0.002372305 0.001021576 2 6 0.002023939 0.000944558 0.003365991 3 6 0.000229386 -0.001398892 -0.008668996 4 6 0.001859997 -0.002707330 -0.008954062 5 6 0.003918670 0.000147665 0.004043350 6 6 -0.000298297 -0.002558315 0.002254557 7 1 -0.000894437 -0.000939481 0.000337703 8 1 0.000116989 -0.000053636 0.000039392 9 1 -0.000067766 0.000023348 0.000099849 10 6 0.019184920 0.008427584 -0.022770347 11 6 0.031634858 -0.010854185 -0.028316864 12 1 0.000234686 -0.000042881 0.000188412 13 1 0.000148270 0.000222290 0.000112797 14 1 0.001245713 -0.000493125 -0.001432967 15 1 -0.001266485 0.000661722 0.000243117 16 1 0.001014722 0.000415061 -0.001692120 17 8 -0.029057343 0.022830209 0.029069170 18 8 -0.000780273 0.005264460 0.003725204 19 16 -0.026975870 -0.022261357 0.027334238 ------------------------------------------------------------------- Cartesian Forces: Max 0.031634858 RMS 0.011357761 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 = 0.000007641 at pt 29 Maximum DWI gradient std dev = 0.002596432 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 2.96179 # 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 -2.778918 -1.119652 -0.429836 2 6 0 -1.598439 -1.542707 0.163504 3 6 0 -0.649131 -0.596588 0.619562 4 6 0 -0.935316 0.779297 0.486677 5 6 0 -2.148305 1.196298 -0.103494 6 6 0 -3.059406 0.254813 -0.564867 7 1 0 1.125019 -0.533067 1.883021 8 1 0 -3.496794 -1.849769 -0.803054 9 1 0 -1.382526 -2.604857 0.261891 10 6 0 0.713476 -0.989799 0.977646 11 6 0 0.212603 1.699348 0.682497 12 1 0 -2.353032 2.259945 -0.218761 13 1 0 -3.986768 0.569260 -1.039164 14 1 0 0.036118 2.747878 0.406691 15 1 0 0.736886 1.622454 1.644391 16 1 0 0.903133 -2.062384 1.033346 17 8 0 1.256955 1.276190 -0.389866 18 8 0 3.205079 -0.630248 -0.134548 19 16 0 1.877739 -0.208136 -0.525004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387285 0.000000 3 C 2.431219 1.415738 0.000000 4 C 2.800870 2.436365 1.411602 0.000000 5 C 2.422353 2.806383 2.446379 1.411925 0.000000 6 C 1.409277 2.428174 2.817300 2.427465 1.389015 7 H 4.575381 3.375401 2.178984 2.813727 4.201380 8 H 1.089821 2.152272 3.421036 3.890574 3.403870 9 H 2.152727 1.088329 2.167704 3.420968 3.894701 10 C 3.767584 2.512665 1.462716 2.467644 3.760010 11 C 4.258315 3.749686 2.453134 1.484101 2.538647 12 H 3.412859 3.895600 3.430137 2.167920 1.089287 13 H 2.163933 3.407482 3.905175 3.418137 2.156061 14 H 4.856129 4.597830 3.420575 2.196678 2.727525 15 H 4.917565 4.202977 2.809887 2.201698 3.400152 16 H 4.072732 2.698991 2.174696 3.428395 4.606809 17 O 4.693605 4.050392 2.856467 2.412733 3.418214 18 O 6.011234 4.898489 3.927435 4.417647 5.656496 19 S 4.745985 3.786679 2.801071 3.148301 4.284755 6 7 8 9 10 6 C 0.000000 7 H 4.911448 0.000000 8 H 2.162709 5.505439 0.000000 9 H 3.416602 3.634303 2.484833 0.000000 10 C 4.261813 1.094383 4.651540 2.741157 0.000000 11 C 3.787960 2.693963 5.344410 4.609504 2.751272 12 H 2.153905 4.931049 4.305734 4.983895 4.625549 13 H 1.088041 5.990380 2.479420 4.306952 5.347007 14 H 4.091646 3.758971 5.923117 5.539431 3.841229 15 H 4.600336 2.203149 5.997530 4.926802 2.696102 16 H 4.860597 1.763517 4.772519 2.472581 1.090647 17 O 4.439010 2.908063 5.704427 4.738584 2.701882 18 O 6.341315 2.899427 6.844650 5.010226 2.752151 19 S 4.958963 2.543767 5.626534 4.122233 2.055350 11 12 13 14 15 11 C 0.000000 12 H 2.776512 0.000000 13 H 4.677171 2.490094 0.000000 14 H 1.098468 2.517400 4.797966 0.000000 15 H 1.098192 3.664058 5.533858 1.813714 0.000000 16 H 3.840645 5.554540 5.927224 4.927782 3.738857 17 O 1.555537 3.745538 5.330851 2.071428 2.128044 18 O 3.879367 6.265214 7.347095 4.663367 3.785666 19 S 2.805214 4.907609 5.938109 3.605224 3.059229 16 17 18 19 16 H 0.000000 17 O 3.646478 0.000000 18 O 2.951939 2.737677 0.000000 19 S 2.610852 1.614576 1.446536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428760 0.7158648 0.6031104 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5612543663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527416473215E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-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=8.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.68D-07 Max=1.86D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.40D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001964106 0.001903634 0.001395575 2 6 0.001708712 0.000538132 0.002958081 3 6 0.001514024 -0.001598273 -0.008817689 4 6 0.002799865 -0.002082938 -0.008919612 5 6 0.003479501 0.000179951 0.003656630 6 6 -0.000174129 -0.001943610 0.002509123 7 1 -0.000686468 -0.000858499 0.000077907 8 1 0.000080943 -0.000042294 0.000085478 9 1 -0.000096646 -0.000004767 0.000134178 10 6 0.017330767 0.007514069 -0.021653360 11 6 0.025715239 -0.008755132 -0.023649950 12 1 0.000204477 -0.000027208 0.000225125 13 1 0.000132325 0.000211274 0.000153872 14 1 0.000946593 -0.000350554 -0.001157366 15 1 -0.001055411 0.000582440 0.000042931 16 1 0.001026315 0.000366393 -0.001699222 17 8 -0.022789191 0.020150147 0.024214374 18 8 -0.001307823 0.005929434 0.003765426 19 16 -0.026864989 -0.021712198 0.026678500 ------------------------------------------------------------------- Cartesian Forces: Max 0.026864989 RMS 0.010114469 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002959540 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 3.23096 # 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 -2.780133 -1.118512 -0.428749 2 6 0 -1.597367 -1.542473 0.165347 3 6 0 -0.647732 -0.597672 0.613517 4 6 0 -0.933176 0.778013 0.480685 5 6 0 -2.146097 1.196421 -0.101177 6 6 0 -3.059479 0.253698 -0.563079 7 1 0 1.120525 -0.539467 1.883192 8 1 0 -3.496338 -1.850046 -0.802112 9 1 0 -1.383402 -2.605023 0.263143 10 6 0 0.724511 -0.985129 0.963443 11 6 0 0.227758 1.694335 0.668272 12 1 0 -2.351539 2.259799 -0.216769 13 1 0 -3.985824 0.570895 -1.037710 14 1 0 0.042468 2.745529 0.398568 15 1 0 0.729581 1.626779 1.644874 16 1 0 0.911278 -2.059697 1.019781 17 8 0 1.247202 1.285623 -0.378997 18 8 0 3.204275 -0.627053 -0.132610 19 16 0 1.870967 -0.213558 -0.518379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389830 0.000000 3 C 2.429964 1.412555 0.000000 4 C 2.799129 2.434182 1.411252 0.000000 5 C 2.422440 2.806007 2.444311 1.408831 0.000000 6 C 1.406783 2.427881 2.815267 2.426007 1.391526 7 H 4.571159 3.368077 2.177658 2.814333 4.197838 8 H 1.089721 2.153292 3.418625 3.888709 3.405205 9 H 2.153900 1.088282 2.166432 3.419789 3.894279 10 C 3.773396 2.517679 1.468204 2.467722 3.759384 11 C 4.261804 3.749792 2.454135 1.490840 2.544634 12 H 3.411980 3.895133 3.428918 2.166538 1.089193 13 H 2.163012 3.408577 3.903198 3.415710 2.157074 14 H 4.856165 4.596783 3.420464 2.197668 2.727508 15 H 4.914736 4.200934 2.812272 2.200115 3.391671 16 H 4.075609 2.700163 2.175565 3.427133 4.605041 17 O 4.690604 4.047964 2.850029 2.398076 3.405822 18 O 6.011852 4.897197 3.923713 4.412351 5.652657 19 S 4.739167 3.776617 2.787935 3.137604 4.277722 6 7 8 9 10 6 C 0.000000 7 H 4.907726 0.000000 8 H 2.161880 5.499445 0.000000 9 H 3.415284 3.627771 2.483799 0.000000 10 C 4.264216 1.096074 4.656268 2.749140 0.000000 11 C 3.794415 2.694983 5.347295 4.609169 2.741061 12 H 2.155353 4.929600 4.306277 4.983382 4.624342 13 H 1.088119 5.986599 2.481141 4.307119 5.349119 14 H 4.093416 3.762648 5.923182 5.538939 3.834329 15 H 4.595365 2.214104 5.994535 4.927680 2.699341 16 H 4.860469 1.760784 4.773921 2.476981 1.092132 17 O 4.432409 2.909381 5.701984 4.740205 2.689176 18 O 6.340003 2.900541 6.844133 5.011563 2.734736 19 S 4.952739 2.537109 5.618412 4.113489 2.026199 11 12 13 14 15 11 C 0.000000 12 H 2.784928 0.000000 13 H 4.682603 2.489423 0.000000 14 H 1.100946 2.519096 4.797818 0.000000 15 H 1.100064 3.655097 5.526861 1.810250 0.000000 16 H 3.831908 5.552755 5.927469 4.922493 3.743510 17 O 1.517591 3.731792 5.322527 2.046293 2.116688 18 O 3.858744 6.261634 7.345189 4.653330 3.789896 19 S 2.783583 4.902859 5.931869 3.597277 3.060926 16 17 18 19 16 H 0.000000 17 O 3.641510 0.000000 18 O 2.939100 2.747576 0.000000 19 S 2.587503 1.629741 1.448277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1531507 0.7182321 0.6039350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8567727052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.574234978352E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.78D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001586574 0.001417102 0.001796769 2 6 0.001411645 0.000139012 0.002427692 3 6 0.002641889 -0.001609794 -0.008868446 4 6 0.003472180 -0.001633075 -0.008614499 5 6 0.002970077 0.000172074 0.003121483 6 6 -0.000046942 -0.001300550 0.002726346 7 1 -0.000472816 -0.000774900 -0.000146423 8 1 0.000033859 -0.000025315 0.000147944 9 1 -0.000117349 -0.000029693 0.000173781 10 6 0.014928366 0.006194527 -0.019769413 11 6 0.018419466 -0.005824819 -0.017540512 12 1 0.000166267 -0.000012894 0.000266540 13 1 0.000103977 0.000189656 0.000206225 14 1 0.000606598 -0.000185469 -0.000846275 15 1 -0.000828467 0.000484694 -0.000069039 16 1 0.000973485 0.000285605 -0.001626543 17 8 -0.014972766 0.016550660 0.017912726 18 8 -0.001846556 0.006557017 0.003802824 19 16 -0.025856339 -0.020593838 0.024898820 ------------------------------------------------------------------- Cartesian Forces: Max 0.025856339 RMS 0.008535514 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 = 0.000006464 at pt 29 Maximum DWI gradient std dev = 0.003688350 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 3.49991 # 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 -2.781315 -1.117494 -0.427040 2 6 0 -1.596258 -1.542505 0.167148 3 6 0 -0.645130 -0.598974 0.605964 4 6 0 -0.930063 0.776737 0.473576 5 6 0 -2.143799 1.196552 -0.098794 6 6 0 -3.059472 0.252837 -0.560679 7 1 0 1.116982 -0.546657 1.881479 8 1 0 -3.496299 -1.850199 -0.800196 9 1 0 -1.384643 -2.605457 0.265115 10 6 0 0.736043 -0.980596 0.947633 11 6 0 0.240282 1.690760 0.655986 12 1 0 -2.350099 2.259748 -0.213854 13 1 0 -3.985006 0.572660 -1.035299 14 1 0 0.046943 2.744287 0.391606 15 1 0 0.722629 1.631190 1.644670 16 1 0 0.920525 -2.057299 1.004002 17 8 0 1.240224 1.294961 -0.369636 18 8 0 3.202942 -0.622674 -0.130147 19 16 0 1.862977 -0.219893 -0.510871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392140 0.000000 3 C 2.428836 1.409771 0.000000 4 C 2.797562 2.432406 1.411133 0.000000 5 C 2.422598 2.805879 2.442664 1.406061 0.000000 6 C 1.404648 2.427751 2.813483 2.424570 1.393698 7 H 4.566381 3.360404 2.175939 2.814952 4.194395 8 H 1.089635 2.154201 3.416433 3.887011 3.406452 9 H 2.154949 1.088231 2.165417 3.418968 3.894101 10 C 3.778925 2.522802 1.473096 2.467562 3.758787 11 C 4.264889 3.750446 2.455471 1.496134 2.549073 12 H 3.411328 3.894941 3.428019 2.165267 1.089120 13 H 2.162284 3.409680 3.901441 3.413360 2.157852 14 H 4.856190 4.596420 3.420864 2.198298 2.726779 15 H 4.911707 4.199124 2.814837 2.198394 3.383043 16 H 4.078570 2.701765 2.176331 3.426045 4.603671 17 O 4.689990 4.047837 2.844880 2.385311 3.396270 18 O 6.012014 4.895589 3.917917 4.405061 5.647849 19 S 4.730979 3.765013 2.771574 3.124657 4.269704 6 7 8 9 10 6 C 0.000000 7 H 4.903681 0.000000 8 H 2.161237 5.492992 0.000000 9 H 3.414210 3.620693 2.482819 0.000000 10 C 4.266415 1.097946 4.660884 2.757411 0.000000 11 C 3.799509 2.697493 5.349850 4.609842 2.732578 12 H 2.156662 4.928181 4.306882 4.983145 4.623111 13 H 1.088193 5.982536 2.482812 4.307364 5.350975 14 H 4.094385 3.767628 5.923197 5.539423 3.828679 15 H 4.589957 2.225895 5.991392 4.928787 2.703232 16 H 4.860589 1.758011 4.775599 2.481982 1.093846 17 O 4.428307 2.911058 5.701935 4.744059 2.677229 18 O 6.337957 2.898904 6.843654 5.013342 2.715752 19 S 4.945347 2.527176 5.609229 4.103670 1.993962 11 12 13 14 15 11 C 0.000000 12 H 2.791136 0.000000 13 H 4.686539 2.488766 0.000000 14 H 1.103267 2.519359 4.796731 0.000000 15 H 1.101682 3.645662 5.519469 1.807127 0.000000 16 H 3.825152 5.551310 5.927871 4.918679 3.748942 17 O 1.486083 3.720955 5.316752 2.025823 2.106747 18 O 3.840226 6.257125 7.342663 4.644241 3.792338 19 S 2.765011 4.897637 5.924700 3.591491 3.061578 16 17 18 19 16 H 0.000000 17 O 3.636857 0.000000 18 O 2.924700 2.754439 0.000000 19 S 2.561077 1.643943 1.450065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1634126 0.7208121 0.6047921 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1529745641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 -0.000023 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611669318833E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-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=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001183017 0.000958669 0.002195508 2 6 0.001178215 -0.000209280 0.001785344 3 6 0.003451874 -0.001464771 -0.008772670 4 6 0.003786368 -0.001317750 -0.008004341 5 6 0.002413316 0.000127624 0.002463320 6 6 0.000049367 -0.000715122 0.002875503 7 1 -0.000283632 -0.000700428 -0.000300024 8 1 -0.000023088 -0.000005262 0.000228551 9 1 -0.000124506 -0.000048208 0.000211092 10 6 0.011984860 0.004437025 -0.016984284 11 6 0.010958712 -0.002588423 -0.011071161 12 1 0.000120995 -0.000001594 0.000306016 13 1 0.000061096 0.000156084 0.000268225 14 1 0.000278817 -0.000028994 -0.000539767 15 1 -0.000614407 0.000385119 -0.000091890 16 1 0.000839633 0.000167991 -0.001458506 17 8 -0.006826975 0.012598398 0.011295188 18 8 -0.002315889 0.007089260 0.003867034 19 16 -0.023751739 -0.018840336 0.021726860 ------------------------------------------------------------------- Cartesian Forces: Max 0.023751739 RMS 0.006887770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004930 at pt 33 Maximum DWI gradient std dev = 0.004423379 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26850 NET REACTION COORDINATE UP TO THIS POINT = 3.76841 # 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 -2.782426 -1.116643 -0.424411 2 6 0 -1.595033 -1.542885 0.168719 3 6 0 -0.641118 -0.600443 0.596413 4 6 0 -0.925882 0.775405 0.465197 5 6 0 -2.141439 1.196664 -0.096473 6 6 0 -3.059398 0.252285 -0.557455 7 1 0 1.114489 -0.555110 1.877928 8 1 0 -3.497039 -1.850140 -0.796542 9 1 0 -1.386230 -2.606212 0.268061 10 6 0 0.747505 -0.976881 0.930708 11 6 0 0.248987 1.689464 0.646689 12 1 0 -2.348854 2.259801 -0.209647 13 1 0 -3.984599 0.574432 -1.031315 14 1 0 0.048912 2.744560 0.386222 15 1 0 0.716055 1.635714 1.644269 16 1 0 0.930161 -2.055881 0.986397 17 8 0 1.237452 1.303918 -0.362539 18 8 0 3.200897 -0.616618 -0.126881 19 16 0 1.853728 -0.227236 -0.502759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394055 0.000000 3 C 2.427704 1.407506 0.000000 4 C 2.796071 2.431076 1.411122 0.000000 5 C 2.422767 2.806067 2.441444 1.403749 0.000000 6 C 1.402990 2.427824 2.811874 2.423090 1.395351 7 H 4.560925 3.352403 2.174049 2.815882 4.191424 8 H 1.089573 2.154939 3.414433 3.885399 3.407457 9 H 2.155852 1.088178 2.164744 3.418496 3.894238 10 C 3.783688 2.527542 1.477069 2.467271 3.758376 11 C 4.267430 3.751925 2.457333 1.499586 2.551329 12 H 3.410936 3.895103 3.427403 2.164185 1.089077 13 H 2.161779 3.410739 3.899833 3.411113 2.158319 14 H 4.856181 4.596961 3.421895 2.198643 2.725182 15 H 4.908592 4.197841 2.817856 2.196883 3.374643 16 H 4.081159 2.703400 2.176995 3.425307 4.602867 17 O 4.692799 4.050863 2.841690 2.375812 3.391046 18 O 6.011548 4.893495 3.909539 4.395291 5.641761 19 S 4.721347 3.751769 2.751676 3.109415 4.260742 6 7 8 9 10 6 C 0.000000 7 H 4.899420 0.000000 8 H 2.160760 5.485990 0.000000 9 H 3.413499 3.612794 2.482044 0.000000 10 C 4.268253 1.099906 4.664990 2.765256 0.000000 11 C 3.802743 2.702435 5.352048 4.611954 2.727376 12 H 2.157768 4.927113 4.307480 4.983265 4.622116 13 H 1.088265 5.978316 2.484227 4.307714 5.352468 14 H 4.094332 3.774714 5.923172 5.541151 3.825392 15 H 4.584267 2.238986 5.988230 4.930262 2.708470 16 H 4.860833 1.755311 4.777165 2.486873 1.095768 17 O 4.427961 2.913897 5.705422 4.750839 2.667317 18 O 6.334957 2.894156 6.843418 5.015595 2.695815 19 S 4.936775 2.514288 5.599182 4.092801 1.959726 11 12 13 14 15 11 C 0.000000 12 H 2.794168 0.000000 13 H 4.688523 2.488226 0.000000 14 H 1.105035 2.517804 4.794589 0.000000 15 H 1.102818 3.635954 5.511916 1.804800 0.000000 16 H 3.821912 5.550458 5.928287 4.917423 3.755864 17 O 1.464326 3.714657 5.315000 2.012143 2.099815 18 O 3.824944 6.251430 7.339479 4.636357 3.792679 19 S 2.751393 4.892133 5.916766 3.588763 3.061798 16 17 18 19 16 H 0.000000 17 O 3.633498 0.000000 18 O 2.909829 2.756648 0.000000 19 S 2.532688 1.656469 1.451814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1730077 0.7235663 0.6056469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4276707917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= 0.000014 -0.000009 -0.000133 Rot= 1.000000 -0.000053 -0.000039 -0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640541234343E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.58D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000839694 0.000578832 0.002527075 2 6 0.001037518 -0.000455861 0.001069974 3 6 0.003739879 -0.001220325 -0.008412118 4 6 0.003728583 -0.001052781 -0.007128043 5 6 0.001874328 0.000066860 0.001759136 6 6 0.000067623 -0.000294840 0.002926004 7 1 -0.000156697 -0.000642639 -0.000345825 8 1 -0.000084495 0.000012061 0.000321242 9 1 -0.000113366 -0.000056856 0.000229777 10 6 0.008649940 0.002319903 -0.013323121 11 6 0.005204402 0.000012170 -0.005988670 12 1 0.000073776 0.000004294 0.000328301 13 1 0.000005522 0.000112582 0.000333113 14 1 0.000041762 0.000077519 -0.000305102 15 1 -0.000442721 0.000304049 -0.000063728 16 1 0.000624302 0.000021108 -0.001196734 17 8 -0.000309810 0.009151290 0.006177087 18 8 -0.002605284 0.007446111 0.003962820 19 16 -0.020495567 -0.016383476 0.017128814 ------------------------------------------------------------------- Cartesian Forces: Max 0.020495567 RMS 0.005433563 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 = 0.000003000 at pt 33 Maximum DWI gradient std dev = 0.004158339 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26810 NET REACTION COORDINATE UP TO THIS POINT = 4.03651 # 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 -2.783492 -1.116013 -0.420632 2 6 0 -1.593610 -1.543649 0.169718 3 6 0 -0.635936 -0.601975 0.584850 4 6 0 -0.920749 0.774069 0.455691 5 6 0 -2.139086 1.196731 -0.094439 6 6 0 -3.059358 0.252012 -0.553275 7 1 0 1.112633 -0.565270 1.873408 8 1 0 -3.499019 -1.849843 -0.790261 9 1 0 -1.387945 -2.607270 0.271884 10 6 0 0.757543 -0.975170 0.914395 11 6 0 0.253959 1.690597 0.640297 12 1 0 -2.347993 2.259929 -0.204112 13 1 0 -3.985056 0.575962 -1.025096 14 1 0 0.048566 2.746314 0.382179 15 1 0 0.709813 1.640447 1.643943 16 1 0 0.938485 -2.056523 0.968598 17 8 0 1.239401 1.312343 -0.357524 18 8 0 3.198085 -0.608511 -0.122547 19 16 0 1.843729 -0.235263 -0.494980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395423 0.000000 3 C 2.426360 1.405782 0.000000 4 C 2.794667 2.430296 1.411133 0.000000 5 C 2.422900 2.806601 2.440540 1.402010 0.000000 6 C 1.401852 2.428073 2.810266 2.421612 1.396397 7 H 4.554747 3.344179 2.172377 2.817515 4.189360 8 H 1.089546 2.155435 3.412528 3.883914 3.408108 9 H 2.156612 1.088129 2.164411 3.418407 3.894718 10 C 3.786960 2.530935 1.479750 2.467166 3.758372 11 C 4.269512 3.754371 2.459852 1.501346 2.551549 12 H 3.410795 3.895645 3.426965 2.163364 1.089064 13 H 2.161460 3.411649 3.898213 3.409099 2.158491 14 H 4.856194 4.598442 3.423544 2.198801 2.722901 15 H 4.905478 4.197328 2.821555 2.195742 3.366761 16 H 4.082601 2.704210 2.177561 3.425211 4.602732 17 O 4.699421 4.057170 2.840699 2.370085 3.390686 18 O 6.010464 4.890832 3.898740 4.382999 5.634277 19 S 4.710884 3.737513 2.729332 3.092712 4.251335 6 7 8 9 10 6 C 0.000000 7 H 4.895125 0.000000 8 H 2.160384 5.478375 0.000000 9 H 3.413210 3.603821 2.481629 0.000000 10 C 4.269516 1.101731 4.667893 2.771225 0.000000 11 C 3.804236 2.710502 5.354069 4.615543 2.726727 12 H 2.158631 4.926842 4.307976 4.983762 4.621826 13 H 1.088336 5.974124 2.485137 4.308144 5.353492 14 H 4.093386 3.784520 5.923228 5.544059 3.825617 15 H 4.578446 2.253909 5.985126 4.932163 2.715874 16 H 4.860882 1.752952 4.777838 2.490182 1.097725 17 O 4.431924 2.918657 5.713082 4.760511 2.661331 18 O 6.331004 2.887008 6.843826 5.018196 2.676926 19 S 4.927585 2.500534 5.589188 4.081448 1.927071 11 12 13 14 15 11 C 0.000000 12 H 2.794158 0.000000 13 H 4.688837 2.487918 0.000000 14 H 1.106051 2.514717 4.791759 0.000000 15 H 1.103460 3.626188 5.504424 1.803396 0.000000 16 H 3.823253 5.550490 5.928409 4.919662 3.765098 17 O 1.452522 3.713603 5.318163 2.005373 2.096184 18 O 3.812572 6.244484 7.335876 4.629153 3.790751 19 S 2.743202 4.886831 5.908794 3.589124 3.062523 16 17 18 19 16 H 0.000000 17 O 3.632961 0.000000 18 O 2.897090 2.753422 0.000000 19 S 2.505697 1.667090 1.453375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810797 0.7263581 0.6064329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6575499023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000043 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662781311029E-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=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.67D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.35D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 -0.000663747 0.000301431 0.002707213 2 6 0.000946538 -0.000576259 0.000363493 3 6 0.003412581 -0.000959296 -0.007646410 4 6 0.003402581 -0.000779619 -0.006152048 5 6 0.001445755 0.000017580 0.001122127 6 6 -0.000019375 -0.000093582 0.002885051 7 1 -0.000112254 -0.000597425 -0.000285501 8 1 -0.000140071 0.000021013 0.000405308 9 1 -0.000085455 -0.000055058 0.000210283 10 6 0.005358297 0.000180495 -0.009278963 11 6 0.002200470 0.001308211 -0.003286212 12 1 0.000035881 0.000003223 0.000314927 13 1 -0.000052252 0.000068622 0.000389712 14 1 -0.000059331 0.000117772 -0.000192291 15 1 -0.000328172 0.000251118 -0.000039737 16 1 0.000368002 -0.000121668 -0.000886011 17 8 0.003387769 0.006704122 0.003574802 18 8 -0.002636713 0.007572671 0.004033366 19 16 -0.016460505 -0.013363349 0.011760891 ------------------------------------------------------------------- Cartesian Forces: Max 0.016460505 RMS 0.004217528 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 = 0.000001738 at pt 33 Maximum DWI gradient std dev = 0.003465117 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26821 NET REACTION COORDINATE UP TO THIS POINT = 4.30471 # 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 -2.784749 -1.115628 -0.415619 2 6 0 -1.591994 -1.544767 0.169779 3 6 0 -0.630305 -0.603514 0.571811 4 6 0 -0.914871 0.772844 0.445214 5 6 0 -2.136714 1.196748 -0.092887 6 6 0 -3.059559 0.251869 -0.548019 7 1 0 1.110387 -0.577486 1.869312 8 1 0 -3.502679 -1.849390 -0.780708 9 1 0 -1.389452 -2.608557 0.275867 10 6 0 0.764827 -0.976539 0.900614 11 6 0 0.256866 1.693327 0.635316 12 1 0 -2.347521 2.260056 -0.197774 13 1 0 -3.986831 0.577085 -1.016032 14 1 0 0.047165 2.748954 0.378188 15 1 0 0.703640 1.645592 1.643559 16 1 0 0.943709 -2.060104 0.952445 17 8 0 1.245375 1.320363 -0.353299 18 8 0 3.194622 -0.598064 -0.116941 19 16 0 1.833729 -0.243413 -0.488626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396250 0.000000 3 C 2.424646 1.404433 0.000000 4 C 2.793529 2.430160 1.411157 0.000000 5 C 2.423053 2.807422 2.439679 1.400767 0.000000 6 C 1.401106 2.428349 2.808376 2.420251 1.396991 7 H 4.547812 3.335703 2.171220 2.820127 4.188293 8 H 1.089550 2.155676 3.410579 3.882750 3.408506 9 H 2.157277 1.088085 2.164275 3.418739 3.895475 10 C 3.788312 2.532116 1.481099 2.467613 3.758878 11 C 4.271547 3.757694 2.463044 1.502130 2.550705 12 H 3.410846 3.896485 3.426533 2.162804 1.089067 13 H 2.161197 3.412278 3.896321 3.407418 2.158497 14 H 4.856425 4.600687 3.425711 2.198867 2.720402 15 H 4.902388 4.197660 2.826045 2.194835 3.359214 16 H 4.082283 2.703319 2.178086 3.425959 4.603131 17 O 4.709547 4.066110 2.841709 2.367290 3.394352 18 O 6.009156 4.887755 3.886448 4.368448 5.625395 19 S 4.700684 3.723251 2.706596 3.075652 4.242062 6 7 8 9 10 6 C 0.000000 7 H 4.890785 0.000000 8 H 2.160043 5.469984 0.000000 9 H 3.413222 3.593538 2.481615 0.000000 10 C 4.270065 1.103191 4.669082 2.773935 0.000000 11 C 3.804834 2.721734 5.356318 4.620149 2.730677 12 H 2.159279 4.927639 4.308335 4.984539 4.622631 13 H 1.088409 5.969914 2.485470 4.308560 5.354020 14 H 4.092069 3.797249 5.923614 5.547727 3.829787 15 H 4.572433 2.271229 5.982064 4.934511 2.726038 16 H 4.860326 1.751166 4.776881 2.490422 1.099453 17 O 4.439826 2.925757 5.724861 4.772273 2.660636 18 O 6.326373 2.879177 6.845454 5.020968 2.661308 19 S 4.918648 2.488915 5.580477 4.070289 1.900003 11 12 13 14 15 11 C 0.000000 12 H 2.792499 0.000000 13 H 4.688487 2.487825 0.000000 14 H 1.106543 2.511031 4.788944 0.000000 15 H 1.103830 3.616305 5.496876 1.802646 0.000000 16 H 3.828912 5.551485 5.927891 4.925505 3.777228 17 O 1.446933 3.717004 5.326129 2.002911 2.094444 18 O 3.800891 6.236244 7.332298 4.621057 3.786600 19 S 2.738741 4.882090 5.901719 3.591300 3.064580 16 17 18 19 16 H 0.000000 17 O 3.636417 0.000000 18 O 2.889248 2.745140 0.000000 19 S 2.483785 1.676266 1.454633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872773 0.7290277 0.6070851 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8346184535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000125 -0.000079 0.000036 Rot= 1.000000 -0.000063 -0.000070 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680059964196E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.02D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-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 -0.000700643 0.000107898 0.002693507 2 6 0.000793809 -0.000596403 -0.000242610 3 6 0.002639780 -0.000756645 -0.006454484 4 6 0.002947564 -0.000531261 -0.005232531 5 6 0.001155780 -0.000015429 0.000602046 6 6 -0.000194258 -0.000045642 0.002799322 7 1 -0.000123628 -0.000548532 -0.000181000 8 1 -0.000181052 0.000023172 0.000454223 9 1 -0.000051479 -0.000047730 0.000147297 10 6 0.002646917 -0.001484206 -0.005689130 11 6 0.001183461 0.001512936 -0.002293105 12 1 0.000017846 -0.000002548 0.000259513 13 1 -0.000099281 0.000036644 0.000429520 14 1 -0.000057955 0.000108780 -0.000178204 15 1 -0.000258205 0.000214303 -0.000038397 16 1 0.000138015 -0.000218433 -0.000597891 17 8 0.004899609 0.004974993 0.002730807 18 8 -0.002423837 0.007465328 0.003981916 19 16 -0.012332443 -0.010197226 0.006809205 ------------------------------------------------------------------- Cartesian Forces: Max 0.012332443 RMS 0.003222804 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 = 0.000001003 at pt 33 Maximum DWI gradient std dev = 0.003493198 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26825 NET REACTION COORDINATE UP TO THIS POINT = 4.57297 # 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 -2.786643 -1.115503 -0.409514 2 6 0 -1.590449 -1.546163 0.168654 3 6 0 -0.625160 -0.605103 0.558408 4 6 0 -0.908537 0.771768 0.433975 5 6 0 -2.134264 1.196700 -0.092006 6 6 0 -3.060294 0.251731 -0.541579 7 1 0 1.106946 -0.591514 1.866523 8 1 0 -3.508315 -1.848872 -0.768011 9 1 0 -1.390518 -2.610005 0.278734 10 6 0 0.768741 -0.981199 0.890343 11 6 0 0.259306 1.696520 0.630373 12 1 0 -2.347124 2.260097 -0.191774 13 1 0 -3.990235 0.577893 -1.003780 14 1 0 0.046124 2.751658 0.372841 15 1 0 0.697349 1.651106 1.642861 16 1 0 0.945010 -2.066631 0.938997 17 8 0 1.254475 1.327832 -0.348754 18 8 0 3.190810 -0.585226 -0.110081 19 16 0 1.824481 -0.251083 -0.484352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396648 0.000000 3 C 2.422682 1.403312 0.000000 4 C 2.792946 2.430679 1.411226 0.000000 5 C 2.423364 2.808376 2.438632 1.399868 0.000000 6 C 1.400590 2.428435 2.806067 2.419132 1.397360 7 H 4.540368 3.327169 2.170608 2.823633 4.187957 8 H 1.089569 2.155732 3.408655 3.882186 3.408887 9 H 2.157867 1.088049 2.164168 3.419473 3.896359 10 C 3.787931 2.530968 1.481415 2.468689 3.759746 11 C 4.273950 3.761619 2.466765 1.502530 2.549672 12 H 3.411050 3.897446 3.425975 2.162457 1.089072 13 H 2.160873 3.412504 3.894052 3.406111 2.158445 14 H 4.857117 4.603404 3.428251 2.198882 2.718100 15 H 4.899446 4.198790 2.831175 2.193972 3.351758 16 H 4.080241 2.700531 2.178611 3.427417 4.603718 17 O 4.722734 4.076905 2.844681 2.366536 3.400980 18 O 6.008395 4.884827 3.874133 4.352250 5.615336 19 S 4.692046 3.710175 2.685781 3.059238 4.233399 6 7 8 9 10 6 C 0.000000 7 H 4.886297 0.000000 8 H 2.159751 5.460984 0.000000 9 H 3.413297 3.582276 2.481948 0.000000 10 C 4.269897 1.104157 4.668640 2.772990 0.000000 11 C 3.805343 2.735263 5.359128 4.625120 2.738118 12 H 2.159748 4.929389 4.308601 4.985416 4.624456 13 H 1.088486 5.965518 2.485361 4.308836 5.354094 14 H 4.090921 3.812247 5.924564 5.551597 3.837213 15 H 4.566171 2.290664 5.979111 4.937317 2.738688 16 H 4.858947 1.749999 4.774243 2.487145 1.100728 17 O 4.451113 2.934810 5.740330 4.785007 2.665131 18 O 6.321629 2.872194 6.848938 5.023890 2.650295 19 S 4.910919 2.481403 5.574236 4.059930 1.880809 11 12 13 14 15 11 C 0.000000 12 H 2.790524 0.000000 13 H 4.688324 2.487766 0.000000 14 H 1.106835 2.507600 4.786704 0.000000 15 H 1.104119 3.606324 5.489075 1.802293 0.000000 16 H 3.837544 5.553140 5.926595 4.934008 3.791877 17 O 1.443946 3.723610 5.338394 2.002022 2.093186 18 O 3.787922 6.226657 7.329322 4.610538 3.780389 19 S 2.735972 4.877901 5.896434 3.593576 3.068190 16 17 18 19 16 H 0.000000 17 O 3.643687 0.000000 18 O 2.887688 2.732426 0.000000 19 S 2.468928 1.684122 1.455536 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1919258 0.7313735 0.6075322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9599164011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000212 -0.000132 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693704379322E-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=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-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=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895825 -0.000013884 0.002516961 2 6 0.000515123 -0.000560261 -0.000665658 3 6 0.001752070 -0.000646412 -0.005052269 4 6 0.002452131 -0.000380248 -0.004410903 5 6 0.000961639 -0.000049331 0.000186223 6 6 -0.000418763 -0.000039627 0.002698726 7 1 -0.000140303 -0.000481152 -0.000098414 8 1 -0.000203776 0.000025077 0.000454586 9 1 -0.000026602 -0.000042005 0.000059989 10 6 0.000870317 -0.002326842 -0.003238956 11 6 0.000966893 0.001190795 -0.001981441 12 1 0.000021358 -0.000007946 0.000174355 13 1 -0.000129019 0.000022735 0.000449035 14 1 -0.000017684 0.000074942 -0.000199543 15 1 -0.000212134 0.000177564 -0.000048254 16 1 -0.000013644 -0.000250044 -0.000389057 17 8 0.005299001 0.003583407 0.002500862 18 8 -0.002035283 0.007135323 0.003758317 19 16 -0.008745499 -0.007412092 0.003285442 ------------------------------------------------------------------- Cartesian Forces: Max 0.008745499 RMS 0.002491480 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003272976 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26828 NET REACTION COORDINATE UP TO THIS POINT = 4.84125 # 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 -2.789618 -1.115581 -0.402661 2 6 0 -1.589459 -1.547735 0.166400 3 6 0 -0.621211 -0.606863 0.545850 4 6 0 -0.902168 0.770712 0.422407 5 6 0 -2.131737 1.196543 -0.091972 6 6 0 -3.061857 0.251609 -0.533995 7 1 0 1.102399 -0.606307 1.864804 8 1 0 -3.515894 -1.848262 -0.753222 9 1 0 -1.391280 -2.611586 0.279333 10 6 0 0.769750 -0.988165 0.883033 11 6 0 0.261978 1.699269 0.624921 12 1 0 -2.346252 2.260005 -0.187479 13 1 0 -3.995327 0.578718 -0.988543 14 1 0 0.046205 2.753708 0.365604 15 1 0 0.690977 1.656552 1.641704 16 1 0 0.943043 -2.075035 0.928036 17 8 0 1.265846 1.334283 -0.343579 18 8 0 3.187121 -0.570411 -0.102295 19 16 0 1.816567 -0.257855 -0.482013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396771 0.000000 3 C 2.420838 1.402400 0.000000 4 C 2.793081 2.431687 1.411342 0.000000 5 C 2.423891 2.809249 2.437371 1.399199 0.000000 6 C 1.400203 2.428198 2.803532 2.418353 1.397643 7 H 4.533051 3.319181 2.170362 2.827539 4.187944 8 H 1.089583 2.155730 3.407030 3.882356 3.409395 9 H 2.158355 1.088029 2.164013 3.420473 3.897177 10 C 3.786601 2.528349 1.481167 2.470047 3.760613 11 C 4.276861 3.765779 2.470732 1.502819 2.548832 12 H 3.411371 3.898313 3.425269 2.162252 1.089078 13 H 2.160472 3.412315 3.891609 3.405183 2.158359 14 H 4.858345 4.606245 3.430943 2.198844 2.716169 15 H 4.896804 4.200520 2.836509 2.193059 3.344392 16 H 4.077262 2.696610 2.179102 3.429102 4.604119 17 O 4.738367 4.088872 2.849582 2.367411 3.409671 18 O 6.009063 4.882937 3.863264 4.335459 5.604684 19 S 4.686036 3.699357 2.668534 3.044248 4.225697 6 7 8 9 10 6 C 0.000000 7 H 4.881730 0.000000 8 H 2.159553 5.452077 0.000000 9 H 3.413241 3.571176 2.482503 0.000000 10 C 4.269218 1.104693 4.667316 2.769476 0.000000 11 C 3.806138 2.749417 5.362515 4.629920 2.747136 12 H 2.160050 4.931613 4.308826 4.986209 4.626670 13 H 1.088568 5.960930 2.485049 4.308899 5.353866 14 H 4.090212 3.827904 5.926082 5.555195 3.846150 15 H 4.559747 2.310752 5.976383 4.940531 2.752511 16 H 4.856957 1.749312 4.770763 2.481485 1.101518 17 O 4.465138 2.944412 5.758597 4.797731 2.672911 18 O 6.317579 2.866502 6.854708 5.027304 2.643685 19 S 4.905230 2.477702 5.571184 4.050923 1.868831 11 12 13 14 15 11 C 0.000000 12 H 2.788778 0.000000 13 H 4.688661 2.487543 0.000000 14 H 1.107089 2.504695 4.785214 0.000000 15 H 1.104406 3.596502 5.481000 1.802197 0.000000 16 H 3.847219 5.554855 5.924794 4.943421 3.807572 17 O 1.441859 3.732102 5.354139 2.001308 2.091812 18 O 3.773161 6.215845 7.327584 4.597178 3.772484 19 S 2.733566 4.873955 5.893601 3.594739 3.072798 16 17 18 19 16 H 0.000000 17 O 3.653034 0.000000 18 O 2.891602 2.716132 0.000000 19 S 2.460371 1.690373 1.456123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1959569 0.7331947 0.6077084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0410723090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000034 -0.000085 0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704814202266E-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=1.27D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001132644 -0.000058420 0.002265597 2 6 0.000162115 -0.000500151 -0.000870870 3 6 0.001015001 -0.000610721 -0.003783709 4 6 0.001967306 -0.000340928 -0.003680703 5 6 0.000808340 -0.000091106 -0.000132440 6 6 -0.000647426 -0.000008287 0.002574728 7 1 -0.000137613 -0.000399754 -0.000059436 8 1 -0.000210822 0.000029397 0.000418213 9 1 -0.000020033 -0.000039928 -0.000018734 10 6 -0.000025794 -0.002430821 -0.001970110 11 6 0.000907092 0.000748124 -0.001821976 12 1 0.000037146 -0.000009654 0.000084202 13 1 -0.000142572 0.000023238 0.000448038 14 1 0.000018150 0.000036771 -0.000212610 15 1 -0.000178117 0.000137727 -0.000059133 16 1 -0.000081470 -0.000233060 -0.000268571 17 8 0.005153145 0.002444377 0.002323168 18 8 -0.001552696 0.006609366 0.003406991 19 16 -0.005939110 -0.005306171 0.001357357 ------------------------------------------------------------------- Cartesian Forces: Max 0.006609366 RMS 0.001985464 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003180447 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26859 NET REACTION COORDINATE UP TO THIS POINT = 5.10985 # 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 -2.793930 -1.115706 -0.395313 2 6 0 -1.589448 -1.549394 0.163342 3 6 0 -0.618623 -0.608928 0.534586 4 6 0 -0.896128 0.769460 0.410880 5 6 0 -2.129205 1.196236 -0.092837 6 6 0 -3.064461 0.251630 -0.525399 7 1 0 1.097281 -0.620840 1.863324 8 1 0 -3.525208 -1.847422 -0.737393 9 1 0 -1.392254 -2.613306 0.277417 10 6 0 0.768925 -0.996100 0.877243 11 6 0 0.264914 1.701116 0.618925 12 1 0 -2.344481 2.259794 -0.185698 13 1 0 -4.001987 0.579936 -0.970838 14 1 0 0.047376 2.754749 0.356754 15 1 0 0.684565 1.661470 1.640053 16 1 0 0.939233 -2.084047 0.918450 17 8 0 1.278640 1.339436 -0.337927 18 8 0 3.184014 -0.554218 -0.093937 19 16 0 1.810257 -0.263677 -0.480929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419400 1.401713 0.000000 4 C 2.793823 2.432910 1.411476 0.000000 5 C 2.424547 2.809884 2.436008 1.398694 0.000000 6 C 1.399899 2.427698 2.801116 2.417940 1.397890 7 H 4.526352 3.312200 2.170258 2.831292 4.187905 8 H 1.089585 2.155763 3.405882 3.883126 3.410005 9 H 2.158719 1.088029 2.163832 3.421558 3.897793 10 C 3.785188 2.525414 1.480746 2.471255 3.761190 11 C 4.280151 3.769884 2.474683 1.503092 2.548198 12 H 3.411736 3.898951 3.424465 2.162112 1.089093 13 H 2.160054 3.411855 3.889325 3.404618 2.158246 14 H 4.859943 4.608931 3.433584 2.198750 2.714516 15 H 4.894420 4.202554 2.841666 2.192063 3.337162 16 H 4.074330 2.692632 2.179505 3.430551 4.604157 17 O 4.755717 4.101529 2.856048 2.369641 3.419646 18 O 6.011815 4.882879 3.854619 4.319088 5.594138 19 S 4.683142 3.691361 2.655170 3.031042 4.219161 6 7 8 9 10 6 C 0.000000 7 H 4.877223 0.000000 8 H 2.159456 5.443863 0.000000 9 H 3.413011 3.561293 2.483125 0.000000 10 C 4.268383 1.104986 4.665982 2.765112 0.000000 11 C 3.807260 2.762760 5.366260 4.634336 2.756035 12 H 2.160206 4.933790 4.309026 4.986814 4.628606 13 H 1.088648 5.956247 2.484730 4.308786 5.353588 14 H 4.089906 3.842741 5.927942 5.558313 3.854920 15 H 4.553244 2.330048 5.973840 4.944053 2.766165 16 H 4.854858 1.748925 4.767498 2.475251 1.101967 17 O 4.481182 2.953148 5.778633 4.810041 2.681637 18 O 6.314982 2.861776 6.862950 5.031896 2.640285 19 S 4.902081 2.476172 5.571464 4.043751 1.861572 11 12 13 14 15 11 C 0.000000 12 H 2.787200 0.000000 13 H 4.689439 2.487105 0.000000 14 H 1.107339 2.502043 4.784313 0.000000 15 H 1.104709 3.586988 5.472681 1.802256 0.000000 16 H 3.856407 5.556156 5.922995 4.952257 3.822886 17 O 1.440145 3.741288 5.372377 2.000425 2.090224 18 O 3.757106 6.204139 7.327610 4.581581 3.763408 19 S 2.730965 4.870001 5.893545 3.594489 3.077651 16 17 18 19 16 H 0.000000 17 O 3.662502 0.000000 18 O 2.899025 2.697390 0.000000 19 S 2.455747 1.695004 1.456498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2004092 0.7343848 0.6075716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0895219694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000320 -0.000190 0.000111 Rot= 1.000000 -0.000023 -0.000088 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.714083484737E-01 A.U. after 16 cycles NFock= 15 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=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.07D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320395 -0.000036108 0.002020795 2 6 -0.000173194 -0.000430304 -0.000896752 3 6 0.000506469 -0.000608171 -0.002845632 4 6 0.001524342 -0.000364265 -0.003051147 5 6 0.000659846 -0.000127014 -0.000347276 6 6 -0.000834365 0.000055671 0.002409360 7 1 -0.000122949 -0.000321046 -0.000050078 8 1 -0.000208236 0.000034911 0.000369659 9 1 -0.000029226 -0.000037880 -0.000067856 10 6 -0.000368830 -0.002157503 -0.001440978 11 6 0.000813433 0.000364489 -0.001663384 12 1 0.000052414 -0.000008857 0.000011137 13 1 -0.000143675 0.000030244 0.000429115 14 1 0.000036232 0.000005272 -0.000207417 15 1 -0.000152090 0.000099858 -0.000066730 16 1 -0.000095760 -0.000196664 -0.000207806 17 8 0.004674316 0.001578649 0.002082093 18 8 -0.001047329 0.005933804 0.003012609 19 16 -0.003771003 -0.003815086 0.000510288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933804 RMS 0.001614778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003650697 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 5.37870 # 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 -2.799660 -1.115685 -0.387497 2 6 0 -1.590647 -1.551073 0.159865 3 6 0 -0.617209 -0.611382 0.524326 4 6 0 -0.890644 0.767850 0.399525 5 6 0 -2.126792 1.195791 -0.094513 6 6 0 -3.068192 0.251943 -0.515960 7 1 0 1.091899 -0.634688 1.861433 8 1 0 -3.536121 -1.846196 -0.720906 9 1 0 -1.394044 -2.615149 0.273552 10 6 0 0.767163 -1.004160 0.871752 11 6 0 0.267883 1.701959 0.612503 12 1 0 -2.341749 2.259524 -0.186451 13 1 0 -4.010028 0.581797 -0.951223 14 1 0 0.049213 2.754736 0.346835 15 1 0 0.678044 1.665598 1.637941 16 1 0 0.934712 -2.092933 0.909151 17 8 0 1.292032 1.343298 -0.332054 18 8 0 3.181859 -0.537219 -0.085189 19 16 0 1.805716 -0.268651 -0.480462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418437 1.401226 0.000000 4 C 2.794897 2.434100 1.411602 0.000000 5 C 2.425183 2.810235 2.434681 1.398308 0.000000 6 C 1.399649 2.427086 2.799079 2.417847 1.398107 7 H 4.520318 3.306228 2.170126 2.834566 4.187641 8 H 1.089579 2.155858 3.405204 3.884217 3.410610 9 H 2.158966 1.088042 2.163664 3.422566 3.898160 10 C 3.784227 2.522928 1.480360 2.472113 3.761439 11 C 4.283567 3.773756 2.478449 1.503365 2.547655 12 H 3.412058 3.899326 3.423645 2.161982 1.089123 13 H 2.159681 3.411313 3.887434 3.404363 2.158129 14 H 4.861634 4.611301 3.436040 2.198597 2.712950 15 H 4.892071 4.204597 2.846481 2.190984 3.330048 16 H 4.072081 2.689327 2.179804 3.431577 4.603895 17 O 4.774057 4.114512 2.863453 2.372852 3.430239 18 O 6.017024 4.885157 3.848366 4.303886 5.584369 19 S 4.683545 3.686449 2.645303 3.019780 4.214043 6 7 8 9 10 6 C 0.000000 7 H 4.872829 0.000000 8 H 2.159432 5.436432 0.000000 9 H 3.412670 3.552957 2.483692 0.000000 10 C 4.267727 1.105184 4.665173 2.761150 0.000000 11 C 3.808593 2.774662 5.370087 4.638353 2.763978 12 H 2.160250 4.935608 4.309188 4.987202 4.629986 13 H 1.088721 5.951515 2.484508 4.308585 5.353509 14 H 4.089818 3.856085 5.929862 5.560938 3.862680 15 H 4.546647 2.347880 5.971268 4.947717 2.778956 16 H 4.853105 1.748722 4.765114 2.469778 1.102224 17 O 4.498493 2.960383 5.799581 4.821937 2.689833 18 O 6.314387 2.857756 6.873777 5.038390 2.639039 19 S 4.901761 2.475478 5.575095 4.038942 1.856893 11 12 13 14 15 11 C 0.000000 12 H 2.785568 0.000000 13 H 4.690472 2.486524 0.000000 14 H 1.107581 2.499266 4.783729 0.000000 15 H 1.105023 3.577751 5.464102 1.802389 0.000000 16 H 3.864437 5.556926 5.921623 4.959860 3.837130 17 O 1.438648 3.750339 5.392133 1.999412 2.088478 18 O 3.740581 6.192114 7.329764 4.564765 3.753754 19 S 2.728151 4.866167 5.896419 3.593131 3.082303 16 17 18 19 16 H 0.000000 17 O 3.670961 0.000000 18 O 2.908372 2.677449 0.000000 19 S 2.453096 1.698316 1.456756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2059238 0.7349072 0.6070900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1128882416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 -0.000090 0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721888685933E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-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=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001427669 0.000022928 0.001819468 2 6 -0.000437889 -0.000356256 -0.000813476 3 6 0.000193458 -0.000605515 -0.002232431 4 6 0.001139182 -0.000398480 -0.002533700 5 6 0.000502688 -0.000143352 -0.000460054 6 6 -0.000951879 0.000133160 0.002200826 7 1 -0.000107638 -0.000256673 -0.000052582 8 1 -0.000200261 0.000040598 0.000326316 9 1 -0.000045839 -0.000033667 -0.000086357 10 6 -0.000447153 -0.001795677 -0.001249510 11 6 0.000666857 0.000087559 -0.001483506 12 1 0.000059411 -0.000007865 -0.000034952 13 1 -0.000135618 0.000037754 0.000396501 14 1 0.000039306 -0.000016299 -0.000188937 15 1 -0.000132394 0.000067624 -0.000070010 16 1 -0.000087256 -0.000159445 -0.000178132 17 8 0.003992349 0.000961230 0.001788544 18 8 -0.000571626 0.005160842 0.002640027 19 16 -0.002048029 -0.002738464 0.000211964 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160842 RMS 0.001322982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004430830 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.64765 # 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 -2.806787 -1.115358 -0.379094 2 6 0 -1.593132 -1.552710 0.156293 3 6 0 -0.616684 -0.614233 0.514518 4 6 0 -0.885855 0.765818 0.388311 5 6 0 -2.124672 1.195266 -0.096809 6 6 0 -3.073029 0.252661 -0.505866 7 1 0 1.086274 -0.647942 1.858801 8 1 0 -3.548592 -1.844464 -0.703589 9 1 0 -1.397112 -2.617059 0.268594 10 6 0 0.764993 -1.012037 0.865808 11 6 0 0.270594 1.701872 0.605800 12 1 0 -2.338321 2.259268 -0.189198 13 1 0 -4.019219 0.584404 -0.930259 14 1 0 0.051245 2.753791 0.336369 15 1 0 0.671286 1.668816 1.635424 16 1 0 0.930074 -2.101471 0.899318 17 8 0 1.305252 1.345996 -0.326235 18 8 0 3.180932 -0.519976 -0.076067 19 16 0 1.803140 -0.272839 -0.480202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396738 0.000000 3 C 2.417896 1.400898 0.000000 4 C 2.796018 2.435086 1.411709 0.000000 5 C 2.425686 2.810333 2.433524 1.398011 0.000000 6 C 1.399440 2.426502 2.797556 2.417977 1.398289 7 H 4.514707 3.300963 2.169862 2.837315 4.187124 8 H 1.089572 2.156001 3.404899 3.885355 3.411112 9 H 2.159118 1.088060 2.163529 3.423386 3.898293 10 C 3.783923 2.521209 1.480096 2.472665 3.761514 11 C 4.286850 3.777279 2.481923 1.503620 2.547079 12 H 3.412275 3.899468 3.422902 2.161843 1.089165 13 H 2.159390 3.410829 3.886046 3.404337 2.158032 14 H 4.863183 4.613280 3.438234 2.198384 2.711320 15 H 4.889469 4.206382 2.850897 2.189837 3.322990 16 H 4.070736 2.686967 2.180002 3.432211 4.603501 17 O 4.792695 4.127464 2.871097 2.376579 3.440892 18 O 6.024872 4.890012 3.844420 4.290416 5.576013 19 S 4.687376 3.684815 2.638478 3.010617 4.210705 6 7 8 9 10 6 C 0.000000 7 H 4.868525 0.000000 8 H 2.159441 5.429502 0.000000 9 H 3.412298 3.545897 2.484132 0.000000 10 C 4.267478 1.105360 4.665079 2.758162 0.000000 11 C 3.809965 2.785135 5.373749 4.641995 2.770801 12 H 2.160219 4.937006 4.309289 4.987386 4.630878 13 H 1.088779 5.946730 2.484405 4.308371 5.353800 14 H 4.089755 3.867929 5.931634 5.563125 3.869264 15 H 4.539881 2.364209 5.968374 4.951285 2.790710 16 H 4.851939 1.748643 4.763802 2.465651 1.102380 17 O 4.516303 2.966163 5.820758 4.833466 2.696880 18 O 6.316147 2.854414 6.887274 5.047279 2.639320 19 S 4.904471 2.474982 5.582198 4.037038 1.853620 11 12 13 14 15 11 C 0.000000 12 H 2.783730 0.000000 13 H 4.691558 2.485913 0.000000 14 H 1.107808 2.496157 4.783228 0.000000 15 H 1.105339 3.568700 5.455229 1.802544 0.000000 16 H 3.871239 5.557276 5.920877 4.966168 3.850180 17 O 1.437307 3.758785 5.412473 1.998365 2.086679 18 O 3.724462 6.180546 7.334267 4.547812 3.744107 19 S 2.725359 4.862916 5.902312 3.591158 3.086583 16 17 18 19 16 H 0.000000 17 O 3.678011 0.000000 18 O 2.918709 2.657557 0.000000 19 S 2.451370 1.700654 1.456953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2127310 0.7347529 0.6062356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1137163865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000393 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728472463543E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001457789 0.000088470 0.001662684 2 6 -0.000618620 -0.000281729 -0.000681408 3 6 0.000016725 -0.000586378 -0.001850560 4 6 0.000815907 -0.000415657 -0.002118666 5 6 0.000340790 -0.000139635 -0.000487100 6 6 -0.000998699 0.000203381 0.001964724 7 1 -0.000095408 -0.000209882 -0.000058145 8 1 -0.000188307 0.000045817 0.000293337 9 1 -0.000062245 -0.000027873 -0.000083856 10 6 -0.000420297 -0.001470698 -0.001190719 11 6 0.000493239 -0.000089871 -0.001293271 12 1 0.000057019 -0.000007422 -0.000055687 13 1 -0.000121782 0.000042925 0.000355242 14 1 0.000033900 -0.000028591 -0.000163986 15 1 -0.000116886 0.000041739 -0.000069623 16 1 -0.000072878 -0.000128174 -0.000164697 17 8 0.003226925 0.000538202 0.001464263 18 8 -0.000161855 0.004342717 0.002327264 19 16 -0.000669741 -0.001917341 0.000150202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004342717 RMS 0.001089082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005373514 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 5.91660 # 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 -2.815208 -1.114633 -0.369968 2 6 0 -1.596862 -1.554243 0.152872 3 6 0 -0.616795 -0.617419 0.504677 4 6 0 -0.881860 0.763395 0.377196 5 6 0 -2.123044 1.194739 -0.099471 6 6 0 -3.078872 0.253835 -0.495321 7 1 0 1.080361 -0.660977 1.855267 8 1 0 -3.562549 -1.842180 -0.685111 9 1 0 -1.401676 -2.618956 0.263333 10 6 0 0.762699 -1.019684 0.858953 11 6 0 0.272793 1.700994 0.598956 12 1 0 -2.334631 2.259086 -0.193165 13 1 0 -4.029296 0.587734 -0.908520 14 1 0 0.053101 2.752100 0.325805 15 1 0 0.664235 1.671058 1.632549 16 1 0 0.925558 -2.109678 0.888259 17 8 0 1.317605 1.347681 -0.320788 18 8 0 3.181402 -0.503110 -0.066458 19 16 0 1.802723 -0.276213 -0.479921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396777 0.000000 3 C 2.417694 1.400691 0.000000 4 C 2.796977 2.435774 1.411792 0.000000 5 C 2.425997 2.810239 2.432632 1.397786 0.000000 6 C 1.399263 2.426036 2.796588 2.418222 1.398430 7 H 4.509206 3.295997 2.169408 2.839690 4.186465 8 H 1.089568 2.156166 3.404865 3.886336 3.411455 9 H 2.159196 1.088077 2.163431 3.423955 3.898238 10 C 3.784267 2.520283 1.479977 2.473061 3.761616 11 C 4.289792 3.780366 2.485014 1.503826 2.546395 12 H 3.412359 3.899426 3.422313 2.161700 1.089212 13 H 2.159190 3.410477 3.885187 3.404449 2.157965 14 H 4.864455 4.614854 3.440119 2.198122 2.709583 15 H 4.886376 4.207680 2.854866 2.188646 3.315976 16 H 4.070206 2.685499 2.180098 3.432564 4.603125 17 O 4.810983 4.140004 2.878352 2.380382 3.451150 18 O 6.035346 4.897427 3.842598 4.279131 5.569643 19 S 4.694712 3.686592 2.634373 3.003734 4.209523 6 7 8 9 10 6 C 0.000000 7 H 4.864295 0.000000 8 H 2.159454 5.422673 0.000000 9 H 3.411959 3.539554 2.484412 0.000000 10 C 4.267736 1.105542 4.665662 2.756257 0.000000 11 C 3.811216 2.794529 5.377058 4.645261 2.776633 12 H 2.160145 4.938119 4.309313 4.987393 4.631494 13 H 1.088819 5.941918 2.484400 4.308188 5.354527 14 H 4.089601 3.878610 5.933151 5.564937 3.874807 15 H 4.532902 2.379318 5.964905 4.954489 2.801471 16 H 4.851386 1.748658 4.763419 2.462908 1.102484 17 O 4.533870 2.970893 5.841562 4.844573 2.702614 18 O 6.320437 2.851722 6.903384 5.058672 2.640712 19 S 4.910312 2.474460 5.592897 4.038445 1.851211 11 12 13 14 15 11 C 0.000000 12 H 2.781651 0.000000 13 H 4.692526 2.485365 0.000000 14 H 1.108017 2.492721 4.782677 0.000000 15 H 1.105639 3.559804 5.446086 1.802697 0.000000 16 H 3.876986 5.557375 5.920728 4.971361 3.862153 17 O 1.436102 3.766401 5.432522 1.997360 2.084944 18 O 3.709563 6.170284 7.341196 4.531725 3.734939 19 S 2.722867 4.860830 5.911222 3.589019 3.090397 16 17 18 19 16 H 0.000000 17 O 3.683589 0.000000 18 O 2.929398 2.638910 0.000000 19 S 2.450087 1.702261 1.457117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2208006 0.7339353 0.6049933 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0921858395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000438 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.734039944954E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001424846 0.000140557 0.001535247 2 6 -0.000721361 -0.000210956 -0.000540805 3 6 -0.000076515 -0.000547580 -0.001605127 4 6 0.000553199 -0.000407990 -0.001781961 5 6 0.000186749 -0.000123894 -0.000452746 6 6 -0.000990387 0.000252588 0.001725466 7 1 -0.000085559 -0.000178823 -0.000064376 8 1 -0.000172604 0.000049883 0.000268398 9 1 -0.000073848 -0.000021685 -0.000071183 10 6 -0.000359914 -0.001210688 -0.001183169 11 6 0.000324490 -0.000191370 -0.001109848 12 1 0.000047995 -0.000007184 -0.000058521 13 1 -0.000105827 0.000045006 0.000310783 14 1 0.000025386 -0.000033699 -0.000137777 15 1 -0.000103045 0.000021727 -0.000066628 16 1 -0.000059217 -0.000103320 -0.000161004 17 8 0.002481151 0.000261006 0.001128046 18 8 0.000158398 0.003533159 0.002094630 19 16 0.000395755 -0.001266736 0.000170575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003533159 RMS 0.000907801 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006386415 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26889 NET REACTION COORDINATE UP TO THIS POINT = 6.18549 # 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 -2.824700 -1.113505 -0.360088 2 6 0 -1.601681 -1.555613 0.149769 3 6 0 -0.617350 -0.620811 0.494534 4 6 0 -0.878729 0.760685 0.366240 5 6 0 -2.122079 1.194270 -0.102209 6 6 0 -3.085557 0.255436 -0.484528 7 1 0 1.074201 -0.674216 1.850732 8 1 0 -3.577737 -1.839391 -0.665346 9 1 0 -1.407673 -2.620752 0.258327 10 6 0 0.760434 -1.027112 0.850899 11 6 0 0.274326 1.699488 0.592100 12 1 0 -2.331141 2.259014 -0.197567 13 1 0 -4.039962 0.591653 -0.886578 14 1 0 0.054547 2.749878 0.315535 15 1 0 0.657000 1.672293 1.629337 16 1 0 0.921247 -2.117613 0.875375 17 8 0 1.328533 1.348525 -0.316085 18 8 0 3.183273 -0.487288 -0.056162 19 16 0 1.804552 -0.278696 -0.479520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396850 0.000000 3 C 2.417752 1.400580 0.000000 4 C 2.797668 2.436136 1.411847 0.000000 5 C 2.426108 2.810011 2.432043 1.397626 0.000000 6 C 1.399118 2.425721 2.796143 2.418506 1.398522 7 H 4.503569 3.290969 2.168748 2.841935 4.185860 8 H 1.089567 2.156325 3.405018 3.887057 3.411621 9 H 2.159212 1.088092 2.163370 3.424259 3.898045 10 C 3.785121 2.520017 1.479988 2.473453 3.761892 11 C 4.292267 3.782954 2.487648 1.503961 2.545598 12 H 3.412315 3.899248 3.421911 2.161566 1.089256 13 H 2.159077 3.410276 3.884818 3.404632 2.157929 14 H 4.865415 4.616040 3.441662 2.197831 2.707791 15 H 4.882696 4.208342 2.858334 2.187443 3.309085 16 H 4.070224 2.684681 2.180076 3.432744 4.602832 17 O 4.828341 4.151770 2.884762 2.383931 3.460673 18 O 6.048162 4.907088 3.842633 4.270330 5.565655 19 S 4.705438 3.691740 2.632761 2.999270 4.210751 6 7 8 9 10 6 C 0.000000 7 H 4.860172 0.000000 8 H 2.159453 5.415607 0.000000 9 H 3.411684 3.533335 2.484526 0.000000 10 C 4.268482 1.105736 4.666746 2.755272 0.000000 11 C 3.812246 2.803288 5.379890 4.648118 2.781658 12 H 2.160049 4.939202 4.309262 4.987258 4.632034 13 H 1.088841 5.937167 2.484466 4.308050 5.355654 14 H 4.089327 3.888566 5.934392 5.566420 3.879503 15 H 4.525775 2.393569 5.960746 4.957094 2.811307 16 H 4.851306 1.748746 4.763620 2.461253 1.102566 17 O 4.550539 2.975107 5.861423 4.855094 2.707072 18 O 6.327192 2.849451 6.921744 5.072215 2.642786 19 S 4.919195 2.473848 5.607079 4.043271 1.849411 11 12 13 14 15 11 C 0.000000 12 H 2.779407 0.000000 13 H 4.693279 2.484934 0.000000 14 H 1.108202 2.489122 4.782051 0.000000 15 H 1.105912 3.551170 5.436825 1.802836 0.000000 16 H 3.881882 5.557345 5.920995 4.975646 3.873199 17 O 1.435035 3.773095 5.451518 1.996440 2.083374 18 O 3.696512 6.162056 7.350430 4.517336 3.726493 19 S 2.720877 4.860393 5.922967 3.587045 3.093624 16 17 18 19 16 H 0.000000 17 O 3.687760 0.000000 18 O 2.939810 2.622562 0.000000 19 S 2.448996 1.703278 1.457263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2299238 0.7325067 0.6033789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0487979952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000024 -0.000103 0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738790071383E-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=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-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=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001345214 0.000170817 0.001420320 2 6 -0.000759396 -0.000148553 -0.000415522 3 6 -0.000123076 -0.000493956 -0.001429838 4 6 0.000348874 -0.000379269 -0.001502048 5 6 0.000054140 -0.000104341 -0.000381311 6 6 -0.000946434 0.000276007 0.001506490 7 1 -0.000076647 -0.000159416 -0.000070995 8 1 -0.000153935 0.000052168 0.000247217 9 1 -0.000079053 -0.000015918 -0.000056258 10 6 -0.000295713 -0.001009630 -0.001193074 11 6 0.000184473 -0.000240488 -0.000947288 12 1 0.000036057 -0.000006727 -0.000051353 13 1 -0.000090839 0.000044331 0.000268213 14 1 0.000017016 -0.000033903 -0.000113599 15 1 -0.000089057 0.000006915 -0.000061882 16 1 -0.000048109 -0.000083298 -0.000162784 17 8 0.001829158 0.000091341 0.000798496 18 8 0.000376794 0.002786404 0.001946923 19 16 0.001160960 -0.000752481 0.000198293 ------------------------------------------------------------------- Cartesian Forces: Max 0.002786404 RMS 0.000775684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007338688 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26885 NET REACTION COORDINATE UP TO THIS POINT = 6.45434 # 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 -2.834912 -1.112044 -0.349590 2 6 0 -1.607318 -1.556782 0.147060 3 6 0 -0.618210 -0.624247 0.484064 4 6 0 -0.876465 0.757843 0.355609 5 6 0 -2.121870 1.193892 -0.104731 6 6 0 -3.092851 0.257368 -0.473663 7 1 0 1.067961 -0.687958 1.845152 8 1 0 -3.593672 -1.836231 -0.644538 9 1 0 -1.414777 -2.622378 0.253857 10 6 0 0.758287 -1.034309 0.841535 11 6 0 0.275184 1.697533 0.585337 12 1 0 -2.328223 2.259054 -0.201737 13 1 0 -4.050911 0.595947 -0.864911 14 1 0 0.055502 2.747342 0.305862 15 1 0 0.649876 1.672548 1.625789 16 1 0 0.917167 -2.125290 0.860300 17 8 0 1.337695 1.348727 -0.312492 18 8 0 3.186336 -0.473086 -0.044946 19 16 0 1.808500 -0.280242 -0.479009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396940 0.000000 3 C 2.417993 1.400545 0.000000 4 C 2.798088 2.436212 1.411867 0.000000 5 C 2.426052 2.809693 2.431728 1.397528 0.000000 6 C 1.399006 2.425541 2.796128 2.418788 1.398568 7 H 4.497683 3.285648 2.167900 2.844270 4.185502 8 H 1.089567 2.156460 3.405292 3.887509 3.411633 9 H 2.159175 1.088105 2.163341 3.424329 3.897754 10 C 3.786278 2.520191 1.480095 2.473934 3.762394 11 C 4.294241 3.785031 2.489793 1.504023 2.544742 12 H 3.412170 3.898971 3.421680 2.161451 1.089294 13 H 2.159037 3.410202 3.884847 3.404847 2.157918 14 H 4.866104 4.616889 3.442855 2.197530 2.706056 15 H 4.878506 4.208341 2.861266 2.186266 3.302481 16 H 4.070454 2.684201 2.179924 3.432825 4.602608 17 O 4.844319 4.162484 2.890102 2.387050 3.469255 18 O 6.062714 4.918372 3.844122 4.264033 5.564121 19 S 4.719101 3.699909 2.633395 2.997206 4.214376 6 7 8 9 10 6 C 0.000000 7 H 4.856223 0.000000 8 H 2.159439 5.408133 0.000000 9 H 3.411474 3.526782 2.484496 0.000000 10 C 4.269595 1.105940 4.668087 2.754912 0.000000 11 C 3.813032 2.811796 5.382203 4.650535 2.786034 12 H 2.159941 4.940516 4.309152 4.987016 4.632624 13 H 1.088847 5.932596 2.484576 4.307952 5.357059 14 H 4.088979 3.898175 5.935390 5.567613 3.883521 15 H 4.518676 2.407260 5.955972 4.958970 2.820263 16 H 4.851470 1.748884 4.764007 2.460251 1.102649 17 O 4.565827 2.979306 5.879846 4.864826 2.710415 18 O 6.336051 2.847130 6.941626 5.087139 2.645041 19 S 4.930750 2.473126 5.624230 4.051199 1.848080 11 12 13 14 15 11 C 0.000000 12 H 2.777142 0.000000 13 H 4.693804 2.484629 0.000000 14 H 1.108361 2.485603 4.781404 0.000000 15 H 1.106147 3.543009 5.427711 1.802962 0.000000 16 H 3.886093 5.557244 5.921426 4.979198 3.883425 17 O 1.434117 3.778878 5.468905 1.995622 2.082040 18 O 3.685600 6.156260 7.361583 4.505146 3.718700 19 S 2.719464 4.861829 5.937114 3.585427 3.096122 16 17 18 19 16 H 0.000000 17 O 3.690675 0.000000 18 O 2.949301 2.609224 0.000000 19 S 2.447943 1.703797 1.457406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2397626 0.7305756 0.6014536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9861517150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742910954849E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=6.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.90D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001235925 0.000180620 0.001307385 2 6 -0.000748660 -0.000098098 -0.000317459 3 6 -0.000144229 -0.000433660 -0.001288493 4 6 0.000199402 -0.000338248 -0.001266799 5 6 -0.000047928 -0.000085523 -0.000292323 6 6 -0.000883060 0.000276947 0.001322535 7 1 -0.000067947 -0.000147207 -0.000077628 8 1 -0.000134147 0.000052284 0.000226689 9 1 -0.000078461 -0.000011062 -0.000043502 10 6 -0.000238807 -0.000855461 -0.001201785 11 6 0.000084241 -0.000256112 -0.000813501 12 1 0.000024223 -0.000005881 -0.000039884 13 1 -0.000078388 0.000041715 0.000231192 14 1 0.000010292 -0.000031263 -0.000093140 15 1 -0.000074451 -0.000003420 -0.000056217 16 1 -0.000039671 -0.000066545 -0.000166199 17 8 0.001307449 -0.000004521 0.000493437 18 8 0.000493950 0.002147620 0.001871752 19 16 0.001652118 -0.000362186 0.000203937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002147620 RMS 0.000684153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008115481 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.72321 # 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 -2.845427 -1.110364 -0.338735 2 6 0 -1.613435 -1.557742 0.144721 3 6 0 -0.619269 -0.627579 0.473396 4 6 0 -0.874979 0.755020 0.345494 5 6 0 -2.122396 1.193616 -0.106784 6 6 0 -3.100491 0.259502 -0.462836 7 1 0 1.061870 -0.702306 1.838561 8 1 0 -3.609767 -1.832865 -0.623218 9 1 0 -1.422512 -2.623797 0.249933 10 6 0 0.756301 -1.041249 0.830931 11 6 0 0.275488 1.695300 0.578721 12 1 0 -2.326086 2.259194 -0.205179 13 1 0 -4.061868 0.600393 -0.843788 14 1 0 0.056011 2.744680 0.296950 15 1 0 0.643232 1.671933 1.621894 16 1 0 0.913327 -2.132690 0.843017 17 8 0 1.345025 1.348478 -0.310279 18 8 0 3.190201 -0.460801 -0.032620 19 16 0 1.814214 -0.280895 -0.478458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397026 0.000000 3 C 2.418350 1.400570 0.000000 4 C 2.798302 2.436081 1.411851 0.000000 5 C 2.425882 2.809318 2.431614 1.397487 0.000000 6 C 1.398925 2.425456 2.796409 2.419058 1.398575 7 H 4.491559 3.279957 2.166908 2.846828 4.185503 8 H 1.089565 2.156563 3.405635 3.887752 3.411534 9 H 2.159096 1.088115 2.163336 3.424226 3.897400 10 C 3.787525 2.520575 1.480253 2.474532 3.763088 11 C 4.295764 3.786643 2.491475 1.504026 2.543904 12 H 3.411961 3.898628 3.421570 2.161363 1.089324 13 H 2.159050 3.410209 3.885148 3.405079 2.157925 14 H 4.866601 4.617473 3.443729 2.197236 2.704488 15 H 4.874012 4.207777 2.863689 2.185153 3.296333 16 H 4.070616 2.683785 2.179640 3.432846 4.602395 17 O 4.858663 4.172004 2.894373 2.389696 3.476837 18 O 6.078195 4.930481 3.846548 4.259915 5.564735 19 S 4.734955 3.710454 2.635917 2.997295 4.220097 6 7 8 9 10 6 C 0.000000 7 H 4.852499 0.000000 8 H 2.159417 5.400251 0.000000 9 H 3.411314 3.519662 2.484361 0.000000 10 C 4.270906 1.106152 4.669449 2.754858 0.000000 11 C 3.813606 2.820303 5.384032 4.652516 2.789892 12 H 2.159829 4.942226 4.309007 4.986699 4.633310 13 H 1.088842 5.928298 2.484711 4.307880 5.358585 14 H 4.088630 3.907688 5.936207 5.568553 3.887005 15 H 4.511821 2.420581 5.950810 4.960128 2.828386 16 H 4.851655 1.749049 4.764253 2.459487 1.102744 17 O 4.579493 2.983857 5.896510 4.873609 2.712886 18 O 6.346395 2.844193 6.962106 5.102501 2.646981 19 S 4.944350 2.472284 5.643503 4.061544 1.847111 11 12 13 14 15 11 C 0.000000 12 H 2.775006 0.000000 13 H 4.694146 2.484428 0.000000 14 H 1.108496 2.482381 4.780813 0.000000 15 H 1.106341 3.535523 5.419018 1.803078 0.000000 16 H 3.889755 5.557081 5.921791 4.982160 3.892911 17 O 1.433359 3.783848 5.484410 1.994910 2.080968 18 O 3.676692 6.152850 7.374051 4.495206 3.711202 19 S 2.718576 4.865061 5.953023 3.584222 3.097776 16 17 18 19 16 H 0.000000 17 O 3.692557 0.000000 18 O 2.957382 2.599088 0.000000 19 S 2.446842 1.703901 1.457559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2499392 0.7282953 0.5993157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9092538630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000053 -0.000113 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746560734511E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.84D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001112831 0.000176711 0.001193546 2 6 -0.000705713 -0.000060650 -0.000249603 3 6 -0.000150481 -0.000374339 -0.001165849 4 6 0.000097592 -0.000293678 -0.001070041 5 6 -0.000117533 -0.000068751 -0.000199205 6 6 -0.000811337 0.000263577 0.001177053 7 1 -0.000059499 -0.000138656 -0.000083434 8 1 -0.000115297 0.000050308 0.000205719 9 1 -0.000073838 -0.000007337 -0.000034587 10 6 -0.000192131 -0.000737334 -0.001198412 11 6 0.000022757 -0.000252135 -0.000709812 12 1 0.000014223 -0.000004698 -0.000027335 13 1 -0.000068463 0.000038101 0.000201277 14 1 0.000005591 -0.000027448 -0.000076860 15 1 -0.000059783 -0.000010085 -0.000050623 16 1 -0.000033476 -0.000052225 -0.000168350 17 8 0.000916049 -0.000056230 0.000225676 18 8 0.000524515 0.001640434 0.001843649 19 16 0.001919657 -0.000085565 0.000187190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919657 RMS 0.000620557 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008704245 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26895 NET REACTION COORDINATE UP TO THIS POINT = 6.99216 # 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 -2.855877 -1.108570 -0.327814 2 6 0 -1.619712 -1.558511 0.142642 3 6 0 -0.620440 -0.630714 0.462697 4 6 0 -0.874112 0.752323 0.336030 5 6 0 -2.123544 1.193438 -0.108189 6 6 0 -3.108236 0.261729 -0.452074 7 1 0 1.056115 -0.717207 1.831075 8 1 0 -3.625510 -1.829431 -0.601975 9 1 0 -1.430417 -2.625010 0.246376 10 6 0 0.754486 -1.047923 0.819294 11 6 0 0.275430 1.692932 0.572249 12 1 0 -2.324766 2.259417 -0.207574 13 1 0 -4.072632 0.604832 -0.823252 14 1 0 0.056197 2.742029 0.288803 15 1 0 0.637396 1.670621 1.617631 16 1 0 0.909714 -2.139791 0.823802 17 8 0 1.350668 1.347922 -0.309574 18 8 0 3.194424 -0.450384 -0.019089 19 16 0 1.821228 -0.280797 -0.477943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397097 0.000000 3 C 2.418766 1.400637 0.000000 4 C 2.798393 2.435831 1.411803 0.000000 5 C 2.425652 2.808912 2.431617 1.397495 0.000000 6 C 1.398872 2.425420 2.796853 2.419318 1.398556 7 H 4.485270 3.273935 2.165820 2.849642 4.185874 8 H 1.089559 2.156636 3.406008 3.887865 3.411372 9 H 2.158986 1.088124 2.163348 3.424018 3.897010 10 C 3.788701 2.520986 1.480421 2.475230 3.763905 11 C 4.296930 3.787876 2.492773 1.503992 2.543141 12 H 3.411725 3.898246 3.421527 2.161303 1.089348 13 H 2.159096 3.410252 3.885597 3.405322 2.157943 14 H 4.866981 4.617865 3.444339 2.196960 2.703147 15 H 4.869457 4.206830 2.865688 2.184131 3.290736 16 H 4.070542 2.683255 2.179238 3.432824 4.602138 17 O 4.871315 4.180312 2.897701 2.391901 3.483471 18 O 6.093822 4.942672 3.849393 4.257417 5.566945 19 S 4.752164 3.722599 2.639884 2.999124 4.227447 6 7 8 9 10 6 C 0.000000 7 H 4.849010 0.000000 8 H 2.159396 5.392067 0.000000 9 H 3.411183 3.511955 2.484165 0.000000 10 C 4.272257 1.106370 4.670666 2.754857 0.000000 11 C 3.814023 2.828936 5.385459 4.654109 2.793351 12 H 2.159714 4.944364 4.308847 4.986337 4.634085 13 H 1.088831 5.924296 2.484857 4.307816 5.360095 14 H 4.088328 3.917238 5.936892 5.569284 3.890085 15 H 4.505376 2.433641 5.945534 4.960710 2.835760 16 H 4.851708 1.749222 4.764180 2.458673 1.102856 17 O 4.591508 2.988962 5.911296 4.881363 2.714747 18 O 6.357523 2.840187 6.982337 5.117483 2.648252 19 S 4.959296 2.471318 5.663974 4.073471 1.846414 11 12 13 14 15 11 C 0.000000 12 H 2.773094 0.000000 13 H 4.694361 2.484300 0.000000 14 H 1.108607 2.479575 4.780325 0.000000 15 H 1.106499 3.528804 5.410931 1.803189 0.000000 16 H 3.892988 5.556853 5.921951 4.984664 3.901738 17 O 1.432753 3.788145 5.498021 1.994303 2.080146 18 O 3.669334 6.151423 7.387169 4.487178 3.703500 19 S 2.718088 4.869810 5.970021 3.583394 3.098535 16 17 18 19 16 H 0.000000 17 O 3.693659 0.000000 18 O 2.963859 2.591857 0.000000 19 S 2.445660 1.703673 1.457729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2601380 0.7258264 0.5970730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8242668714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000518 -0.000208 -0.000056 Rot= 1.000000 -0.000071 -0.000117 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749855738521E-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=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-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=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988168 0.000166292 0.001080515 2 6 -0.000645602 -0.000034664 -0.000209014 3 6 -0.000147267 -0.000320746 -0.001056889 4 6 0.000032962 -0.000251552 -0.000906596 5 6 -0.000159038 -0.000053920 -0.000109998 6 6 -0.000738011 0.000244481 0.001065215 7 1 -0.000051703 -0.000131609 -0.000087621 8 1 -0.000098622 0.000046827 0.000184606 9 1 -0.000067103 -0.000004693 -0.000029524 10 6 -0.000155174 -0.000646417 -0.001178667 11 6 -0.000008270 -0.000238125 -0.000632429 12 1 0.000006627 -0.000003350 -0.000015230 13 1 -0.000060284 0.000034270 0.000178170 14 1 0.000002698 -0.000023572 -0.000064453 15 1 -0.000045892 -0.000013936 -0.000045922 16 1 -0.000028983 -0.000040111 -0.000167839 17 8 0.000632202 -0.000085939 0.000000108 18 8 0.000493072 0.001263558 0.001835060 19 16 0.002026556 0.000093207 0.000160506 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026556 RMS 0.000573383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009190549 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26904 NET REACTION COORDINATE UP TO THIS POINT = 7.26120 # 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 -2.866002 -1.106728 -0.317065 2 6 0 -1.625907 -1.559121 0.140671 3 6 0 -0.621655 -0.633620 0.452096 4 6 0 -0.873690 0.749808 0.327271 5 6 0 -2.125164 1.193355 -0.108841 6 6 0 -3.115904 0.263987 -0.441350 7 1 0 1.050790 -0.732545 1.822856 8 1 0 -3.640562 -1.826008 -0.581286 9 1 0 -1.438149 -2.626045 0.242917 10 6 0 0.752829 -1.054350 0.806880 11 6 0 0.275200 1.690523 0.565875 12 1 0 -2.324184 2.259717 -0.208745 13 1 0 -4.083079 0.609187 -0.803195 14 1 0 0.056197 2.739459 0.281307 15 1 0 0.632578 1.668802 1.612980 16 1 0 0.906300 -2.146596 0.803078 17 8 0 1.354866 1.347134 -0.310388 18 8 0 3.198631 -0.441535 -0.004365 19 16 0 1.829096 -0.280144 -0.477501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397146 0.000000 3 C 2.419201 1.400736 0.000000 4 C 2.798429 2.435529 1.411727 0.000000 5 C 2.425404 2.808494 2.431672 1.397539 0.000000 6 C 1.398841 2.425399 2.797360 2.419571 1.398519 7 H 4.478899 3.267672 2.164681 2.852677 4.186553 8 H 1.089550 2.156684 3.406386 3.887915 3.411186 9 H 2.158857 1.088133 2.163371 3.423757 3.896606 10 C 3.789714 2.521312 1.480572 2.476000 3.764780 11 C 4.297831 3.788825 2.493779 1.503936 2.542472 12 H 3.411488 3.897846 3.421507 2.161266 1.089365 13 H 2.159158 3.410299 3.886101 3.405570 2.157964 14 H 4.867284 4.618122 3.444752 2.196706 2.702034 15 H 4.865049 4.205703 2.867385 2.183218 3.285705 16 H 4.070173 2.682533 2.178745 3.432770 4.601809 17 O 4.882337 4.187456 2.900242 2.393715 3.489252 18 O 6.109012 4.954412 3.852251 4.255945 5.570150 19 S 4.770003 3.735635 2.644859 3.002251 4.235951 6 7 8 9 10 6 C 0.000000 7 H 4.845724 0.000000 8 H 2.159381 5.383711 0.000000 9 H 3.411065 3.503765 2.483947 0.000000 10 C 4.273545 1.106592 4.671654 2.754753 0.000000 11 C 3.814327 2.837745 5.386572 4.655387 2.796523 12 H 2.159598 4.946866 4.308687 4.985952 4.634927 13 H 1.088817 5.920557 2.485003 4.307752 5.361502 14 H 4.088083 3.926881 5.937473 5.569846 3.892880 15 H 4.499432 2.446511 5.940389 4.960917 2.842502 16 H 4.851560 1.749390 4.763738 2.457660 1.102982 17 O 4.601972 2.994704 5.924232 4.888071 2.716222 18 O 6.368835 2.834897 7.001726 5.131565 2.648699 19 S 4.974978 2.470237 5.684860 4.086214 1.845910 11 12 13 14 15 11 C 0.000000 12 H 2.771428 0.000000 13 H 4.694490 2.484216 0.000000 14 H 1.108697 2.477200 4.779938 0.000000 15 H 1.106624 3.522825 5.403526 1.803295 0.000000 16 H 3.895900 5.556564 5.921854 4.986828 3.910004 17 O 1.432282 3.791906 5.509870 1.993794 2.079546 18 O 3.662962 6.151423 7.400367 4.480538 3.695126 19 S 2.717859 4.875741 5.987553 3.582871 3.098412 16 17 18 19 16 H 0.000000 17 O 3.694207 0.000000 18 O 2.968834 2.586978 0.000000 19 S 2.444398 1.703189 1.457920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2701528 0.7233008 0.5948168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7368475764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000090 -0.000119 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752873758490E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000869757 0.000154461 0.000971067 2 6 -0.000579641 -0.000017213 -0.000189751 3 6 -0.000138234 -0.000274763 -0.000959872 4 6 -0.000005652 -0.000214635 -0.000770790 5 6 -0.000179433 -0.000040577 -0.000028732 6 6 -0.000667041 0.000225375 0.000978943 7 1 -0.000044905 -0.000125049 -0.000089865 8 1 -0.000084419 0.000042632 0.000164082 9 1 -0.000059726 -0.000002896 -0.000027554 10 6 -0.000126303 -0.000575654 -0.001143196 11 6 -0.000018815 -0.000220198 -0.000575258 12 1 0.000001296 -0.000002020 -0.000004187 13 1 -0.000053153 0.000030714 0.000160579 14 1 0.000001193 -0.000020183 -0.000055236 15 1 -0.000033365 -0.000015786 -0.000042425 16 1 -0.000025712 -0.000030136 -0.000164527 17 8 0.000427311 -0.000107195 -0.000184942 18 8 0.000425752 0.000998634 0.001825710 19 16 0.002030604 0.000194488 0.000135953 ------------------------------------------------------------------- Cartesian Forces: Max 0.002030604 RMS 0.000535166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009670487 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 7.53032 # 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 -2.875652 -1.104870 -0.306660 2 6 0 -1.631867 -1.559603 0.138659 3 6 0 -0.622863 -0.636301 0.441671 4 6 0 -0.873562 0.747485 0.319220 5 6 0 -2.127113 1.193369 -0.108693 6 6 0 -3.123379 0.266257 -0.430618 7 1 0 1.045906 -0.748194 1.814080 8 1 0 -3.654749 -1.822625 -0.561474 9 1 0 -1.445503 -2.626933 0.239286 10 6 0 0.751312 -1.060568 0.793941 11 6 0 0.274945 1.688129 0.559542 12 1 0 -2.324211 2.260100 -0.208612 13 1 0 -4.093147 0.613452 -0.783458 14 1 0 0.056128 2.736998 0.274306 15 1 0 0.628882 1.666648 1.607923 16 1 0 0.903046 -2.153127 0.781281 17 8 0 1.357857 1.346131 -0.312664 18 8 0 3.202564 -0.433847 0.011453 19 16 0 1.837471 -0.279132 -0.477134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397173 0.000000 3 C 2.419630 1.400854 0.000000 4 C 2.798448 2.435217 1.411632 0.000000 5 C 2.425161 2.808079 2.431740 1.397610 0.000000 6 C 1.398829 2.425376 2.797870 2.419818 1.398471 7 H 4.472513 3.261271 2.163520 2.855874 4.187454 8 H 1.089539 2.156715 3.406758 3.887942 3.410998 9 H 2.158717 1.088141 2.163403 3.423478 3.896202 10 C 3.790535 2.521502 1.480694 2.476818 3.765675 11 C 4.298536 3.789569 2.494579 1.503873 2.541890 12 H 3.411264 3.897444 3.421489 2.161248 1.089378 13 H 2.159227 3.410333 3.886604 3.405818 2.157986 14 H 4.867525 4.618280 3.445023 2.196475 2.701114 15 H 4.860936 4.204571 2.868899 2.182419 3.281200 16 H 4.069523 2.681607 2.178187 3.432693 4.601408 17 O 4.891834 4.193499 2.902121 2.395179 3.494275 18 O 6.123412 4.965403 3.854863 4.255005 5.573843 19 S 4.787947 3.749015 2.650475 3.006297 4.245225 6 7 8 9 10 6 C 0.000000 7 H 4.842594 0.000000 8 H 2.159376 5.375297 0.000000 9 H 3.410951 3.495248 2.483727 0.000000 10 C 4.274721 1.106819 4.672393 2.754476 0.000000 11 C 3.814544 2.846737 5.387445 4.656422 2.799500 12 H 2.159483 4.949626 4.308536 4.985562 4.635815 13 H 1.088802 5.917022 2.485144 4.307681 5.362771 14 H 4.087878 3.936639 5.937954 5.570267 3.895485 15 H 4.494019 2.459241 5.935554 4.960955 2.848729 16 H 4.851208 1.749549 4.762953 2.456407 1.103118 17 O 4.611021 3.001091 5.935414 4.893742 2.717474 18 O 6.379900 2.828331 7.019950 5.144518 2.648339 19 S 4.990957 2.469060 5.705609 4.099189 1.845539 11 12 13 14 15 11 C 0.000000 12 H 2.769986 0.000000 13 H 4.694551 2.484156 0.000000 14 H 1.108768 2.475207 4.779623 0.000000 15 H 1.106723 3.517491 5.396803 1.803395 0.000000 16 H 3.898580 5.556226 5.921513 4.988749 3.917803 17 O 1.431924 3.795232 5.520137 1.993375 2.079132 18 O 3.657067 6.152318 7.413239 4.474753 3.685734 19 S 2.717775 4.882560 6.005229 3.582581 3.097452 16 17 18 19 16 H 0.000000 17 O 3.694371 0.000000 18 O 2.972598 2.583857 0.000000 19 S 2.443075 1.702516 1.458126 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798751 0.7208091 0.5926113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6512290888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000469 -0.000211 -0.000092 Rot= 1.000000 -0.000107 -0.000121 0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755665330960E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.89D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000761595 0.000143825 0.000867384 2 6 -0.000514990 -0.000005492 -0.000185307 3 6 -0.000126152 -0.000236267 -0.000873532 4 6 -0.000027432 -0.000183526 -0.000657120 5 6 -0.000185530 -0.000028431 0.000043047 6 6 -0.000600623 0.000208893 0.000910524 7 1 -0.000039230 -0.000118621 -0.000090312 8 1 -0.000072495 0.000038345 0.000144738 9 1 -0.000052606 -0.000001654 -0.000027726 10 6 -0.000103771 -0.000519566 -0.001095333 11 6 -0.000017210 -0.000201922 -0.000532284 12 1 -0.000002194 -0.000000824 0.000005601 13 1 -0.000046694 0.000027630 0.000147021 14 1 0.000000648 -0.000017431 -0.000048448 15 1 -0.000022429 -0.000016333 -0.000040041 16 1 -0.000023285 -0.000022116 -0.000158931 17 8 0.000277218 -0.000126752 -0.000334343 18 8 0.000343377 0.000821019 0.001805130 19 16 0.001974991 0.000239222 0.000119933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974991 RMS 0.000502054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010204320 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26917 NET REACTION COORDINATE UP TO THIS POINT = 7.79949 # 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 -2.884757 -1.102999 -0.296712 2 6 0 -1.637511 -1.559979 0.136483 3 6 0 -0.624033 -0.638779 0.431463 4 6 0 -0.873616 0.745346 0.311855 5 6 0 -2.129276 1.193484 -0.107732 6 6 0 -3.130595 0.268544 -0.419841 7 1 0 1.041422 -0.764046 1.804911 8 1 0 -3.668008 -1.819278 -0.542741 9 1 0 -1.452382 -2.627704 0.235262 10 6 0 0.749913 -1.066616 0.780690 11 6 0 0.274765 1.685774 0.553201 12 1 0 -2.324712 2.260577 -0.207153 13 1 0 -4.102811 0.617653 -0.763900 14 1 0 0.056075 2.734643 0.267649 15 1 0 0.626339 1.664289 1.602456 16 1 0 0.899910 -2.159413 0.758791 17 8 0 1.359835 1.344893 -0.316317 18 8 0 3.206078 -0.426920 0.028220 19 16 0 1.846109 -0.277936 -0.476815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420044 1.400986 0.000000 4 C 2.798467 2.434915 1.411523 0.000000 5 C 2.424933 2.807673 2.431805 1.397699 0.000000 6 C 1.398830 2.425343 2.798357 2.420056 1.398416 7 H 4.466161 3.254819 2.162358 2.859169 4.188490 8 H 1.089527 2.156734 3.407116 3.887963 3.410816 9 H 2.158570 1.088149 2.163442 3.423200 3.895807 10 C 3.791167 2.521548 1.480788 2.477672 3.766573 11 C 4.299092 3.790168 2.495237 1.503807 2.541377 12 H 3.411057 3.897047 3.421462 2.161244 1.089388 13 H 2.159297 3.410348 3.887082 3.406061 2.158003 14 H 4.867699 4.618356 3.445193 2.196266 2.700341 15 H 4.857213 4.203570 2.870327 2.181736 3.277165 16 H 4.068637 2.680503 2.177585 3.432604 4.600951 17 O 4.899911 4.198499 2.903422 2.396323 3.498618 18 O 6.136851 4.975530 3.857102 4.254240 5.577651 19 S 4.805649 3.762364 2.656460 3.010982 4.254995 6 7 8 9 10 6 C 0.000000 7 H 4.839575 0.000000 8 H 2.159379 5.366910 0.000000 9 H 3.410837 3.486557 2.483515 0.000000 10 C 4.275776 1.107048 4.672901 2.754014 0.000000 11 C 3.814686 2.855899 5.388130 4.657276 2.802350 12 H 2.159370 4.952535 4.308396 4.985176 4.636741 13 H 1.088788 5.913630 2.485277 4.307603 5.363903 14 H 4.087683 3.946506 5.938327 5.570571 3.897973 15 H 4.489136 2.471860 5.931149 4.960998 2.854542 16 H 4.850682 1.749698 4.761886 2.454925 1.103261 17 O 4.618788 3.008092 5.944952 4.898401 2.718603 18 O 6.390449 2.820642 7.036882 5.156312 2.647294 19 S 5.006942 2.467812 5.725869 4.111995 1.845259 11 12 13 14 15 11 C 0.000000 12 H 2.768722 0.000000 13 H 4.694551 2.484109 0.000000 14 H 1.108824 2.473525 4.779338 0.000000 15 H 1.106798 3.512684 5.390728 1.803488 0.000000 16 H 3.901095 5.555857 5.920971 4.990497 3.925215 17 O 1.431655 3.798195 5.528988 1.993041 2.078875 18 O 3.651257 6.153672 7.425526 4.469376 3.675110 19 S 2.717758 4.890042 6.022802 3.582468 3.095714 16 17 18 19 16 H 0.000000 17 O 3.694259 0.000000 18 O 2.975512 2.581984 0.000000 19 S 2.441715 1.701704 1.458345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2892605 0.7184052 0.5904964 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5701446734 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000437 -0.000209 -0.000108 Rot= 1.000000 -0.000124 -0.000121 0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758264507061E-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=2.64D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665218 0.000135337 0.000770824 2 6 -0.000455289 0.000002608 -0.000189932 3 6 -0.000112986 -0.000204376 -0.000796615 4 6 -0.000038930 -0.000157701 -0.000561073 5 6 -0.000182493 -0.000017342 0.000105142 6 6 -0.000539779 0.000195430 0.000854042 7 1 -0.000034619 -0.000112256 -0.000089323 8 1 -0.000062521 0.000034322 0.000126901 9 1 -0.000046180 -0.000000729 -0.000029186 10 6 -0.000086041 -0.000474097 -0.001039239 11 6 -0.000009151 -0.000185085 -0.000498794 12 1 -0.000004294 0.000000168 0.000014105 13 1 -0.000040769 0.000025025 0.000136246 14 1 0.000000721 -0.000015279 -0.000043405 15 1 -0.000013082 -0.000016098 -0.000038517 16 1 -0.000021425 -0.000015760 -0.000151768 17 8 0.000164777 -0.000147033 -0.000453475 18 8 0.000259207 0.000706956 0.001770390 19 16 0.001888071 0.000245912 0.000113675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888071 RMS 0.000472327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010804154 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.06870 # 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 -2.893299 -1.101108 -0.287290 2 6 0 -1.642807 -1.560264 0.134053 3 6 0 -0.625144 -0.641082 0.421494 4 6 0 -0.873777 0.743371 0.305146 5 6 0 -2.131563 1.193702 -0.105972 6 6 0 -3.137515 0.270862 -0.408993 7 1 0 1.037281 -0.780012 1.795488 8 1 0 -3.680340 -1.815954 -0.525202 9 1 0 -1.458757 -2.628380 0.230687 10 6 0 0.748612 -1.072530 0.767300 11 6 0 0.274725 1.683465 0.546816 12 1 0 -2.325570 2.261157 -0.204384 13 1 0 -4.112062 0.621827 -0.744421 14 1 0 0.056102 2.732379 0.261213 15 1 0 0.624932 1.661823 1.596584 16 1 0 0.896857 -2.165482 0.735915 17 8 0 1.360951 1.343389 -0.321248 18 8 0 3.209100 -0.420415 0.045773 19 16 0 1.854848 -0.276690 -0.476508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420439 1.401126 0.000000 4 C 2.798492 2.434629 1.411406 0.000000 5 C 2.424721 2.807281 2.431862 1.397799 0.000000 6 C 1.398841 2.425299 2.798814 2.420283 1.398355 7 H 4.459880 3.248389 2.161208 2.862510 4.189591 8 H 1.089514 2.156742 3.407459 3.887984 3.410644 9 H 2.158419 1.088156 2.163485 3.422931 3.895423 10 C 3.791635 2.521463 1.480857 2.478554 3.767469 11 C 4.299530 3.790657 2.495795 1.503741 2.540909 12 H 3.410868 3.896661 3.421427 2.161249 1.089396 13 H 2.159365 3.410346 3.887530 3.406296 2.158016 14 H 4.867797 4.618360 3.445290 2.196077 2.699672 15 H 4.853938 4.202794 2.871741 2.181167 3.273544 16 H 4.067570 2.679258 2.176957 3.432511 4.600459 17 O 4.906665 4.202507 2.904198 2.397165 3.502343 18 O 6.149272 4.984782 3.858923 4.253417 5.581315 19 S 4.822900 3.775439 2.662621 3.016107 4.265070 6 7 8 9 10 6 C 0.000000 7 H 4.836631 0.000000 8 H 2.159390 5.358613 0.000000 9 H 3.410722 3.477825 2.483312 0.000000 10 C 4.276723 1.107279 4.673207 2.753380 0.000000 11 C 3.814761 2.865204 5.388664 4.657993 2.805118 12 H 2.159258 4.955499 4.308267 4.984800 4.637697 13 H 1.088774 5.910332 2.485400 4.307518 5.364914 14 H 4.087473 3.956463 5.938584 5.570769 3.900388 15 H 4.484765 2.484382 5.927248 4.961176 2.860016 16 H 4.850025 1.749840 4.760601 2.453252 1.103406 17 O 4.625388 3.015654 5.952954 4.902074 2.719662 18 O 6.400328 2.812047 7.052512 5.167029 2.645723 19 S 5.022755 2.466519 5.745434 4.124384 1.845041 11 12 13 14 15 11 C 0.000000 12 H 2.767591 0.000000 13 H 4.694493 2.484069 0.000000 14 H 1.108867 2.472082 4.779050 0.000000 15 H 1.106854 3.508296 5.385258 1.803572 0.000000 16 H 3.903485 5.555477 5.920283 4.992119 3.932296 17 O 1.431459 3.800841 5.536569 1.992783 2.078750 18 O 3.645259 6.155159 7.437075 4.464070 3.663148 19 S 2.717755 4.898021 6.040126 3.582487 3.093256 16 17 18 19 16 H 0.000000 17 O 3.693934 0.000000 18 O 2.977922 2.580961 0.000000 19 S 2.440338 1.700793 1.458572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982977 0.7161174 0.5884947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4951586806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000139 -0.000122 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760696006126E-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=1.26D-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=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580511 0.000128851 0.000682143 2 6 -0.000402134 0.000008372 -0.000199213 3 6 -0.000099906 -0.000177791 -0.000727924 4 6 -0.000044114 -0.000136460 -0.000479226 5 6 -0.000174059 -0.000007393 0.000157827 6 6 -0.000484680 0.000184607 0.000805460 7 1 -0.000030901 -0.000106011 -0.000087291 8 1 -0.000054189 0.000030706 0.000110711 9 1 -0.000040603 0.000000050 -0.000031247 10 6 -0.000071870 -0.000436360 -0.000978838 11 6 0.000001825 -0.000170339 -0.000471520 12 1 -0.000005390 0.000000932 0.000021385 13 1 -0.000035329 0.000022814 0.000127345 14 1 0.000001159 -0.000013630 -0.000039589 15 1 -0.000005214 -0.000015439 -0.000037612 16 1 -0.000019946 -0.000010761 -0.000143714 17 8 0.000078889 -0.000168140 -0.000546929 18 8 0.000180098 0.000636763 0.001722822 19 16 0.001786876 0.000229228 0.000115412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001786876 RMS 0.000445252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011454890 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.33792 # 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 -2.901284 -1.099189 -0.278435 2 6 0 -1.647751 -1.560469 0.131316 3 6 0 -0.626187 -0.643236 0.411775 4 6 0 -0.873990 0.741542 0.299058 5 6 0 -2.133909 1.194026 -0.103440 6 6 0 -3.144125 0.273226 -0.398070 7 1 0 1.033425 -0.796023 1.785922 8 1 0 -3.691781 -1.812636 -0.508912 9 1 0 -1.464641 -2.628976 0.225467 10 6 0 0.747395 -1.078337 0.753902 11 6 0 0.274860 1.681198 0.540368 12 1 0 -2.326682 2.261848 -0.200345 13 1 0 -4.120898 0.626005 -0.724966 14 1 0 0.056251 2.730186 0.254906 15 1 0 0.624616 1.659314 1.590320 16 1 0 0.893859 -2.171357 0.712889 17 8 0 1.361325 1.341589 -0.327353 18 8 0 3.211603 -0.414067 0.063954 19 16 0 1.863581 -0.275493 -0.476181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397147 0.000000 3 C 2.420815 1.401273 0.000000 4 C 2.798519 2.434358 1.411284 0.000000 5 C 2.424525 2.806903 2.431914 1.397906 0.000000 6 C 1.398859 2.425247 2.799243 2.420499 1.398290 7 H 4.453696 3.242037 2.160078 2.865851 4.190702 8 H 1.089501 2.156742 3.407789 3.888005 3.410482 9 H 2.158265 1.088164 2.163533 3.422671 3.895054 10 C 3.791967 2.521267 1.480909 2.479463 3.768366 11 C 4.299870 3.791064 2.496281 1.503676 2.540471 12 H 3.410694 3.896287 3.421387 2.161261 1.089402 13 H 2.159431 3.410329 3.887950 3.406521 2.158025 14 H 4.867810 4.618292 3.445331 2.195906 2.699074 15 H 4.851140 4.202303 2.873189 2.180708 3.270287 16 H 4.066371 2.677908 2.176318 3.432423 4.599954 17 O 4.912191 4.205574 2.904486 2.397724 3.505505 18 O 6.160682 4.993205 3.860328 4.252385 5.584665 19 S 4.839578 3.788096 2.668828 3.021532 4.275319 6 7 8 9 10 6 C 0.000000 7 H 4.833739 0.000000 8 H 2.159406 5.350451 0.000000 9 H 3.410607 3.469159 2.483118 0.000000 10 C 4.277580 1.107510 4.673347 2.752603 0.000000 11 C 3.814775 2.874622 5.389073 4.658608 2.807833 12 H 2.159149 4.958442 4.308146 4.984435 4.638683 13 H 1.088761 5.907095 2.485516 4.307427 5.365828 14 H 4.087228 3.966488 5.938720 5.570870 3.902759 15 H 4.480887 2.496811 5.923892 4.961577 2.865206 16 H 4.849281 1.749978 4.759157 2.451432 1.103551 17 O 4.630926 3.023712 5.959527 4.904801 2.720673 18 O 6.409455 2.802771 7.066886 5.176791 2.643786 19 S 5.038285 2.465201 5.764193 4.136212 1.844867 11 12 13 14 15 11 C 0.000000 12 H 2.766556 0.000000 13 H 4.694379 2.484033 0.000000 14 H 1.108897 2.470823 4.778735 0.000000 15 H 1.106891 3.504240 5.380352 1.803645 0.000000 16 H 3.905778 5.555105 5.919497 4.993642 3.939088 17 O 1.431321 3.803210 5.543007 1.992598 2.078740 18 O 3.638897 6.156540 7.447800 4.458591 3.649822 19 S 2.717729 4.906373 6.057110 3.582602 3.090136 16 17 18 19 16 H 0.000000 17 O 3.693428 0.000000 18 O 2.980121 2.580500 0.000000 19 S 2.438964 1.699813 1.458805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069894 0.7139584 0.5866174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4270473341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000154 -0.000121 0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762979133601E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506803 0.000124007 0.000601710 2 6 -0.000355635 0.000012616 -0.000209971 3 6 -0.000087577 -0.000155580 -0.000666450 4 6 -0.000045491 -0.000118934 -0.000409201 5 6 -0.000162445 0.000001325 0.000201648 6 6 -0.000435085 0.000175517 0.000762200 7 1 -0.000027895 -0.000099960 -0.000084579 8 1 -0.000047218 0.000027538 0.000096201 9 1 -0.000035863 0.000000773 -0.000033441 10 6 -0.000060339 -0.000404375 -0.000917310 11 6 0.000013688 -0.000157700 -0.000448372 12 1 -0.000005771 0.000001449 0.000027489 13 1 -0.000030368 0.000020899 0.000119702 14 1 0.000001794 -0.000012379 -0.000036631 15 1 0.000001304 -0.000014567 -0.000037135 16 1 -0.000018713 -0.000006831 -0.000135312 17 8 0.000012562 -0.000189169 -0.000618375 18 8 0.000108702 0.000595302 0.001665320 19 16 0.001681155 0.000200070 0.000122506 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681155 RMS 0.000420474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012135054 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.60715 # 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 -2.908734 -1.097234 -0.270160 2 6 0 -1.652354 -1.560601 0.128248 3 6 0 -0.627155 -0.645263 0.402310 4 6 0 -0.874221 0.739838 0.293555 5 6 0 -2.136262 1.194451 -0.100179 6 6 0 -3.150416 0.275644 -0.387077 7 1 0 1.029802 -0.812024 1.776297 8 1 0 -3.702381 -1.809312 -0.493881 9 1 0 -1.470067 -2.629502 0.219564 10 6 0 0.746249 -1.084059 0.740592 11 6 0 0.275188 1.678969 0.533848 12 1 0 -2.327967 2.262649 -0.195102 13 1 0 -4.129322 0.630206 -0.705511 14 1 0 0.056548 2.728047 0.248661 15 1 0 0.625328 1.656811 1.583690 16 1 0 0.890899 -2.177056 0.689885 17 8 0 1.361054 1.339472 -0.334518 18 8 0 3.213581 -0.407688 0.082615 19 16 0 1.872239 -0.274408 -0.475806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397114 0.000000 3 C 2.421176 1.401423 0.000000 4 C 2.798545 2.434099 1.411161 0.000000 5 C 2.424341 2.806539 2.431964 1.398016 0.000000 6 C 1.398883 2.425189 2.799651 2.420702 1.398222 7 H 4.447628 3.235800 2.158971 2.869164 4.191786 8 H 1.089488 2.156736 3.408106 3.888022 3.410326 9 H 2.158110 1.088171 2.163585 3.422420 3.894698 10 C 3.792189 2.520984 1.480951 2.480396 3.769267 11 C 4.300127 3.791405 2.496715 1.503612 2.540048 12 H 3.410533 3.895927 3.421347 2.161277 1.089406 13 H 2.159494 3.410302 3.888350 3.406734 2.158028 14 H 4.867735 4.618154 3.445327 2.195750 2.698522 15 H 4.848826 4.202129 2.874703 2.180352 3.267349 16 H 4.065084 2.676488 2.175678 3.432345 4.599453 17 O 4.916581 4.207756 2.904319 2.398018 3.508158 18 O 6.171115 5.000862 3.861334 4.251051 5.587583 19 S 4.855618 3.800254 2.674994 3.027152 4.285642 6 7 8 9 10 6 C 0.000000 7 H 4.830883 0.000000 8 H 2.159425 5.342458 0.000000 9 H 3.410492 3.460635 2.482930 0.000000 10 C 4.278367 1.107741 4.673353 2.751713 0.000000 11 C 3.814733 2.884124 5.389378 4.659144 2.810510 12 H 2.159042 4.961314 4.308033 4.984083 4.639696 13 H 1.088748 5.903894 2.485622 4.307331 5.366667 14 H 4.086938 3.976556 5.938733 5.570883 3.905103 15 H 4.477475 2.509152 5.921096 4.962258 2.870157 16 H 4.848485 1.750114 4.757600 2.449504 1.103693 17 O 4.635500 3.032195 5.964782 4.906630 2.721645 18 O 6.417788 2.793015 7.080073 5.185728 2.641616 19 S 5.053463 2.463879 5.782097 4.147411 1.844725 11 12 13 14 15 11 C 0.000000 12 H 2.765586 0.000000 13 H 4.694212 2.484002 0.000000 14 H 1.108918 2.469703 4.778377 0.000000 15 H 1.106913 3.500441 5.375970 1.803707 0.000000 16 H 3.907989 5.554753 5.918654 4.995083 3.945625 17 O 1.431232 3.805335 5.548417 1.992479 2.078826 18 O 3.632066 6.157644 7.457653 4.452781 3.635166 19 S 2.717656 4.914995 6.073699 3.582781 3.086409 16 17 18 19 16 H 0.000000 17 O 3.692753 0.000000 18 O 2.982330 2.580392 0.000000 19 S 2.437608 1.698788 1.459040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3153419 0.7119318 0.5848689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3660862160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 -0.000121 0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765129639256E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.19D-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 -0.000443007 0.000120258 0.000529636 2 6 -0.000315401 0.000015802 -0.000220140 3 6 -0.000076299 -0.000136897 -0.000611331 4 6 -0.000044458 -0.000104464 -0.000349294 5 6 -0.000149139 0.000008682 0.000237127 6 6 -0.000390522 0.000167453 0.000722684 7 1 -0.000025432 -0.000094176 -0.000081477 8 1 -0.000041367 0.000024805 0.000083350 9 1 -0.000031877 0.000001484 -0.000035455 10 6 -0.000050760 -0.000376780 -0.000856997 11 6 0.000025267 -0.000146889 -0.000428067 12 1 -0.000005653 0.000001718 0.000032483 13 1 -0.000025872 0.000019193 0.000112928 14 1 0.000002507 -0.000011427 -0.000034288 15 1 0.000006603 -0.000013600 -0.000036942 16 1 -0.000017642 -0.000003727 -0.000126955 17 8 -0.000038588 -0.000208969 -0.000670651 18 8 0.000045396 0.000571592 0.001600872 19 16 0.001576244 0.000165942 0.000132517 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600872 RMS 0.000397723 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012828421 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 8.87640 # 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 -2.915680 -1.095241 -0.262461 2 6 0 -1.656639 -1.560668 0.124846 3 6 0 -0.628048 -0.647183 0.393100 4 6 0 -0.874440 0.738241 0.288594 5 6 0 -2.138584 1.194971 -0.096244 6 6 0 -3.156388 0.278118 -0.376027 7 1 0 1.026373 -0.827980 1.766673 8 1 0 -3.712205 -1.805977 -0.480079 9 1 0 -1.475080 -2.629966 0.212981 10 6 0 0.745167 -1.089709 0.727433 11 6 0 0.275716 1.676773 0.527253 12 1 0 -2.329354 2.263552 -0.188740 13 1 0 -4.137338 0.634442 -0.686055 14 1 0 0.057007 2.725945 0.242424 15 1 0 0.626984 1.654350 1.576720 16 1 0 0.887964 -2.182596 0.667016 17 8 0 1.360231 1.337032 -0.342624 18 8 0 3.215038 -0.401151 0.101629 19 16 0 1.880774 -0.273471 -0.475368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397073 0.000000 3 C 2.421524 1.401576 0.000000 4 C 2.798566 2.433850 1.411038 0.000000 5 C 2.424165 2.806189 2.432017 1.398128 0.000000 6 C 1.398911 2.425130 2.800044 2.420892 1.398150 7 H 4.441688 3.229703 2.157892 2.872430 4.192820 8 H 1.089475 2.156725 3.408412 3.888034 3.410176 9 H 2.157952 1.088178 2.163640 3.422178 3.894356 10 C 3.792324 2.520631 1.480988 2.481352 3.770176 11 C 4.300315 3.791694 2.497109 1.503549 2.539631 12 H 3.410382 3.895579 3.421309 2.161295 1.089410 13 H 2.159556 3.410269 3.888734 3.406936 2.158028 14 H 4.867570 4.617949 3.445286 2.195608 2.697999 15 H 4.846989 4.202286 2.876302 2.180092 3.264690 16 H 4.063740 2.675023 2.175044 3.432282 4.598969 17 O 4.919938 4.209120 2.903731 2.398071 3.510355 18 O 6.180617 5.007819 3.861968 4.249353 5.589993 19 S 4.870996 3.811879 2.681060 3.032887 4.295962 6 7 8 9 10 6 C 0.000000 7 H 4.828054 0.000000 8 H 2.159447 5.334650 0.000000 9 H 3.410379 3.452301 2.482744 0.000000 10 C 4.279101 1.107970 4.673252 2.750736 0.000000 11 C 3.814641 2.893689 5.389599 4.659620 2.813162 12 H 2.158938 4.964082 4.307926 4.983742 4.640734 13 H 1.088736 5.900717 2.485721 4.307232 5.367448 14 H 4.086594 3.986651 5.938627 5.570812 3.907431 15 H 4.474499 2.521419 5.918855 4.963247 2.874912 16 H 4.847663 1.750253 4.755967 2.447502 1.103831 17 O 4.639210 3.041031 5.968836 4.907623 2.722573 18 O 6.425312 2.782949 7.092152 5.193960 2.639320 19 S 5.068246 2.462565 5.799139 4.157962 1.844608 11 12 13 14 15 11 C 0.000000 12 H 2.764659 0.000000 13 H 4.693997 2.483974 0.000000 14 H 1.108929 2.468689 4.777968 0.000000 15 H 1.106921 3.496842 5.372069 1.803757 0.000000 16 H 3.910129 5.554429 5.917784 4.996453 3.951939 17 O 1.431183 3.807250 5.552913 1.992425 2.078997 18 O 3.624712 6.158347 7.466614 4.446540 3.619254 19 S 2.717519 4.923801 6.089857 3.582995 3.082134 16 17 18 19 16 H 0.000000 17 O 3.691909 0.000000 18 O 2.984708 2.580494 0.000000 19 S 2.436282 1.697735 1.459277 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3233617 0.7100364 0.5832493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3122361434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000178 -0.000120 0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767160486039E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.76D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387984 0.000117167 0.000465807 2 6 -0.000280745 0.000018203 -0.000228440 3 6 -0.000066159 -0.000121131 -0.000561922 4 6 -0.000041869 -0.000092450 -0.000298242 5 6 -0.000135044 0.000014589 0.000264848 6 6 -0.000350488 0.000159841 0.000685921 7 1 -0.000023383 -0.000088728 -0.000078216 8 1 -0.000036433 0.000022471 0.000072097 9 1 -0.000028544 0.000002199 -0.000037098 10 6 -0.000042699 -0.000352631 -0.000799370 11 6 0.000035853 -0.000137523 -0.000409794 12 1 -0.000005193 0.000001761 0.000036424 13 1 -0.000021809 0.000017628 0.000106773 14 1 0.000003217 -0.000010698 -0.000032406 15 1 0.000010798 -0.000012592 -0.000036913 16 1 -0.000016674 -0.000001237 -0.000118902 17 8 -0.000077383 -0.000226508 -0.000706059 18 8 -0.000010178 0.000557955 0.001532019 19 16 0.001474718 0.000131682 0.000143471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532019 RMS 0.000376711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013530110 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.14565 # 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 -2.922160 -1.093209 -0.255311 2 6 0 -1.660631 -1.560674 0.121127 3 6 0 -0.628865 -0.649011 0.384137 4 6 0 -0.874630 0.736733 0.284128 5 6 0 -2.140843 1.195575 -0.091697 6 6 0 -3.162048 0.280644 -0.364936 7 1 0 1.023105 -0.843872 1.757085 8 1 0 -3.721320 -1.802626 -0.467443 9 1 0 -1.479726 -2.630374 0.205756 10 6 0 0.744141 -1.095303 0.714461 11 6 0 0.276438 1.674605 0.520581 12 1 0 -2.330784 2.264547 -0.181358 13 1 0 -4.144953 0.638713 -0.666605 14 1 0 0.057630 2.723870 0.236152 15 1 0 0.629488 1.651961 1.569442 16 1 0 0.885051 -2.187989 0.644348 17 8 0 1.358940 1.334273 -0.351547 18 8 0 3.215983 -0.394379 0.120887 19 16 0 1.889156 -0.272695 -0.474855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397028 0.000000 3 C 2.421861 1.401729 0.000000 4 C 2.798582 2.433607 1.410918 0.000000 5 C 2.423996 2.805852 2.432075 1.398240 0.000000 6 C 1.398941 2.425070 2.800426 2.421071 1.398076 7 H 4.435879 3.223755 2.156840 2.875641 4.193793 8 H 1.089463 2.156710 3.408709 3.888039 3.410029 9 H 2.157794 1.088185 2.163697 3.421943 3.894025 10 C 3.792391 2.520227 1.481025 2.482330 3.771093 11 C 4.300446 3.791943 2.497475 1.503486 2.539213 12 H 3.410238 3.895243 3.421277 2.161314 1.089413 13 H 2.159615 3.410232 3.889109 3.407127 2.158025 14 H 4.867317 4.617679 3.445214 2.195478 2.697490 15 H 4.845605 4.202771 2.877998 2.179919 3.262270 16 H 4.062362 2.673533 2.174420 3.432234 4.598510 17 O 4.922372 4.209744 2.902760 2.397910 3.512155 18 O 6.189240 5.014140 3.862252 4.247255 5.591844 19 S 4.885715 3.822966 2.686989 3.038670 4.306219 6 7 8 9 10 6 C 0.000000 7 H 4.825248 0.000000 8 H 2.159469 5.327035 0.000000 9 H 3.410267 3.444180 2.482560 0.000000 10 C 4.279795 1.108198 4.673066 2.749693 0.000000 11 C 3.814506 2.903305 5.389749 4.660051 2.815800 12 H 2.158836 4.966730 4.307822 4.983413 4.641794 13 H 1.088724 5.897555 2.485813 4.307131 5.368184 14 H 4.086194 3.996769 5.938407 5.570665 3.909752 15 H 4.471921 2.533639 5.917145 4.964556 2.879514 16 H 4.846835 1.750397 4.754286 2.445453 1.103962 17 O 4.642159 3.050152 5.971818 4.907855 2.723452 18 O 6.432026 2.772706 7.103201 5.201592 2.636973 19 S 5.082611 2.461269 5.815341 4.167883 1.844510 11 12 13 14 15 11 C 0.000000 12 H 2.763758 0.000000 13 H 4.693738 2.483950 0.000000 14 H 1.108933 2.467755 4.777505 0.000000 15 H 1.106918 3.493390 5.368600 1.803794 0.000000 16 H 3.912207 5.554139 5.916906 4.997760 3.958071 17 O 1.431168 3.808994 5.556609 1.992429 2.079236 18 O 3.616818 6.158560 7.474677 4.439814 3.602190 19 S 2.717303 4.932711 6.105564 3.583214 3.077372 16 17 18 19 16 H 0.000000 17 O 3.690895 0.000000 18 O 2.987355 2.580706 0.000000 19 S 2.434994 1.696668 1.459515 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3310547 0.7082678 0.5817552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2652446144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000281 -0.000183 -0.000166 Rot= 1.000000 -0.000187 -0.000118 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769082153719E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340610 0.000114363 0.000409927 2 6 -0.000250971 0.000020005 -0.000234213 3 6 -0.000057146 -0.000107792 -0.000517579 4 6 -0.000038289 -0.000082435 -0.000255061 5 6 -0.000120760 0.000019026 0.000285392 6 6 -0.000314488 0.000152332 0.000651274 7 1 -0.000021658 -0.000083643 -0.000074973 8 1 -0.000032237 0.000020493 0.000062352 9 1 -0.000025757 0.000002913 -0.000038270 10 6 -0.000035812 -0.000331242 -0.000745294 11 6 0.000045046 -0.000129231 -0.000393019 12 1 -0.000004503 0.000001604 0.000039375 13 1 -0.000018143 0.000016159 0.000101081 14 1 0.000003867 -0.000010130 -0.000030884 15 1 0.000014001 -0.000011562 -0.000036943 16 1 -0.000015781 0.000000818 -0.000111304 17 8 -0.000105797 -0.000241049 -0.000726581 18 8 -0.000059069 0.000549258 0.001460402 19 16 0.001378106 0.000100114 0.000154318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460402 RMS 0.000357141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014253677 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.41492 # 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 -2.928215 -1.091141 -0.248671 2 6 0 -1.664360 -1.560626 0.117119 3 6 0 -0.629608 -0.650762 0.375408 4 6 0 -0.874773 0.735300 0.280104 5 6 0 -2.143014 1.196249 -0.086606 6 6 0 -3.167404 0.283216 -0.353818 7 1 0 1.019971 -0.859700 1.747551 8 1 0 -3.729799 -1.799259 -0.455882 9 1 0 -1.484056 -2.630728 0.197946 10 6 0 0.743167 -1.100853 0.701689 11 6 0 0.277345 1.672465 0.513832 12 1 0 -2.332211 2.265619 -0.173068 13 1 0 -4.152180 0.643015 -0.647170 14 1 0 0.058414 2.721809 0.229804 15 1 0 0.632737 1.649671 1.561886 16 1 0 0.882155 -2.193248 0.621906 17 8 0 1.357262 1.331211 -0.361159 18 8 0 3.216425 -0.387333 0.140301 19 16 0 1.897369 -0.272082 -0.474264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 C 2.422189 1.401883 0.000000 4 C 2.798591 2.433369 1.410801 0.000000 5 C 2.423831 2.805525 2.432140 1.398351 0.000000 6 C 1.398972 2.425011 2.800802 2.421238 1.398001 7 H 4.430196 3.217955 2.155816 2.878799 4.194703 8 H 1.089452 2.156691 3.408998 3.888038 3.409885 9 H 2.157635 1.088191 2.163756 3.421713 3.893706 10 C 3.792403 2.519781 1.481065 2.483329 3.772019 11 C 4.300528 3.792160 2.497822 1.503424 2.538788 12 H 3.410099 3.894918 3.421251 2.161334 1.089415 13 H 2.159673 3.410193 3.889478 3.407308 2.158019 14 H 4.866978 4.617348 3.445115 2.195356 2.696986 15 H 4.844640 4.203571 2.879798 2.179822 3.260048 16 H 4.060968 2.672033 2.173810 3.432203 4.598079 17 O 4.923998 4.209711 2.901449 2.397564 3.513620 18 O 6.197035 5.019882 3.862207 4.244733 5.593104 19 S 4.899797 3.833535 2.692760 3.044448 4.316360 6 7 8 9 10 6 C 0.000000 7 H 4.822460 0.000000 8 H 2.159492 5.319606 0.000000 9 H 3.410157 3.436273 2.482376 0.000000 10 C 4.280457 1.108423 4.672812 2.748600 0.000000 11 C 3.814332 2.912974 5.389844 4.660450 2.818435 12 H 2.158736 4.969257 4.307722 4.983095 4.642874 13 H 1.088712 5.894403 2.485899 4.307029 5.368884 14 H 4.085738 4.006914 5.938079 5.570447 3.912072 15 H 4.469697 2.545853 5.915930 4.966182 2.884010 16 H 4.846013 1.750548 4.752576 2.443376 1.104088 17 O 4.644454 3.059496 5.973860 4.907408 2.724279 18 O 6.437940 2.762389 7.113297 5.208711 2.634629 19 S 5.096547 2.459996 5.830749 4.177214 1.844426 11 12 13 14 15 11 C 0.000000 12 H 2.762868 0.000000 13 H 4.693440 2.483930 0.000000 14 H 1.108930 2.466880 4.776983 0.000000 15 H 1.106905 3.490038 5.365511 1.803821 0.000000 16 H 3.914232 5.553884 5.916035 4.999008 3.964063 17 O 1.431183 3.810604 5.559620 1.992488 2.079532 18 O 3.608392 6.158223 7.481849 4.432586 3.584095 19 S 2.716997 4.941658 6.120812 3.583413 3.072187 16 17 18 19 16 H 0.000000 17 O 3.689709 0.000000 18 O 2.990332 2.580958 0.000000 19 S 2.433748 1.695599 1.459754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3384270 0.7066198 0.5803812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2247218577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 -0.000117 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770902832163E-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=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000299793 0.000111518 0.000361512 2 6 -0.000225449 0.000021345 -0.000237190 3 6 -0.000049203 -0.000096432 -0.000477732 4 6 -0.000034126 -0.000074105 -0.000218863 5 6 -0.000106705 0.000022038 0.000299311 6 6 -0.000282047 0.000144780 0.000618327 7 1 -0.000020189 -0.000078927 -0.000071874 8 1 -0.000028635 0.000018820 0.000054012 9 1 -0.000023425 0.000003606 -0.000038942 10 6 -0.000029840 -0.000312070 -0.000695114 11 6 0.000052637 -0.000121689 -0.000377368 12 1 -0.000003671 0.000001281 0.000041419 13 1 -0.000014836 0.000014760 0.000095749 14 1 0.000004424 -0.000009665 -0.000029644 15 1 0.000016314 -0.000010519 -0.000036929 16 1 -0.000014940 0.000002585 -0.000104225 17 8 -0.000125352 -0.000252095 -0.000734008 18 8 -0.000101829 0.000542116 0.001387258 19 16 0.001286666 0.000072654 0.000164300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387258 RMS 0.000338689 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015007010 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.68419 # 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 -2.933886 -1.089042 -0.242490 2 6 0 -1.667856 -1.560530 0.112856 3 6 0 -0.630281 -0.652451 0.366894 4 6 0 -0.874859 0.733927 0.276464 5 6 0 -2.145080 1.196978 -0.081042 6 6 0 -3.172470 0.285823 -0.342682 7 1 0 1.016949 -0.875476 1.738073 8 1 0 -3.737715 -1.795876 -0.445287 9 1 0 -1.488118 -2.631033 0.189619 10 6 0 0.742240 -1.106371 0.689112 11 6 0 0.278421 1.670353 0.507004 12 1 0 -2.333594 2.266750 -0.163984 13 1 0 -4.159035 0.647337 -0.627754 14 1 0 0.059346 2.719757 0.223343 15 1 0 0.636619 1.647505 1.554079 16 1 0 0.879276 -2.198385 0.599681 17 8 0 1.355278 1.327869 -0.371337 18 8 0 3.216377 -0.380000 0.159802 19 16 0 1.905404 -0.271618 -0.473591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396926 0.000000 3 C 2.422510 1.402036 0.000000 4 C 2.798593 2.433135 1.410687 0.000000 5 C 2.423668 2.805208 2.432211 1.398460 0.000000 6 C 1.399004 2.424953 2.801175 2.421396 1.397924 7 H 4.424629 3.212291 2.154818 2.881912 4.195554 8 H 1.089441 2.156670 3.409282 3.888029 3.409742 9 H 2.157475 1.088198 2.163815 3.421488 3.893395 10 C 3.792372 2.519305 1.481109 2.484347 3.772953 11 C 4.300572 3.792355 2.498157 1.503362 2.538354 12 H 3.409964 3.894601 3.421233 2.161353 1.089416 13 H 2.159729 3.410154 3.889843 3.407481 2.158012 14 H 4.866558 4.616957 3.444993 2.195241 2.696479 15 H 4.844054 4.204667 2.881709 2.179792 3.257982 16 H 4.059569 2.670532 2.173216 3.432188 4.597674 17 O 4.924935 4.209113 2.899844 2.397066 3.514813 18 O 6.204056 5.025096 3.861851 4.241774 5.593754 19 S 4.913280 3.843618 2.698360 3.050174 4.326349 6 7 8 9 10 6 C 0.000000 7 H 4.819688 0.000000 8 H 2.159514 5.312346 0.000000 9 H 3.410049 3.428564 2.482192 0.000000 10 C 4.281093 1.108646 4.672502 2.747469 0.000000 11 C 3.814124 2.922704 5.389893 4.660827 2.821079 12 H 2.158638 4.971674 4.307623 4.982784 4.643971 13 H 1.088701 5.891257 2.485980 4.306925 5.369556 14 H 4.085224 4.017102 5.937650 5.570165 3.914401 15 H 4.467779 2.558113 5.915162 4.968113 2.888453 16 H 4.845202 1.750708 4.750850 2.441288 1.104207 17 O 4.646201 3.069007 5.975100 4.906371 2.725048 18 O 6.443072 2.752075 7.122515 5.215391 2.632325 19 S 5.110057 2.458750 5.845421 4.186009 1.844353 11 12 13 14 15 11 C 0.000000 12 H 2.761980 0.000000 13 H 4.693107 2.483912 0.000000 14 H 1.108921 2.466049 4.776404 0.000000 15 H 1.106885 3.486742 5.362745 1.803837 0.000000 16 H 3.916217 5.553661 5.915177 5.000204 3.969966 17 O 1.431223 3.812121 5.562061 1.992596 2.079872 18 O 3.599456 6.157296 7.488148 4.424859 3.565100 19 S 2.716596 4.950583 6.135606 3.583570 3.066642 16 17 18 19 16 H 0.000000 17 O 3.688349 0.000000 18 O 2.993669 2.581204 0.000000 19 S 2.432546 1.694536 1.459994 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454854 0.7050850 0.5791200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1901830289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000232 -0.000172 -0.000183 Rot= 1.000000 -0.000203 -0.000116 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772628643625E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.22D-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 -0.000264595 0.000108495 0.000319955 2 6 -0.000203522 0.000022319 -0.000237342 3 6 -0.000042252 -0.000086770 -0.000441851 4 6 -0.000029728 -0.000067094 -0.000188858 5 6 -0.000093085 0.000023736 0.000307263 6 6 -0.000252784 0.000137037 0.000586722 7 1 -0.000018932 -0.000074563 -0.000069005 8 1 -0.000025511 0.000017397 0.000046946 9 1 -0.000021469 0.000004263 -0.000039114 10 6 -0.000024614 -0.000294682 -0.000648803 11 6 0.000058518 -0.000114650 -0.000362503 12 1 -0.000002757 0.000000832 0.000042628 13 1 -0.000011837 0.000013408 0.000090703 14 1 0.000004861 -0.000009266 -0.000028625 15 1 0.000017843 -0.000009466 -0.000036791 16 1 -0.000014142 0.000004188 -0.000097669 17 8 -0.000137296 -0.000259441 -0.000730054 18 8 -0.000139169 0.000534416 0.001313255 19 16 0.001200472 0.000049840 0.000173144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313255 RMS 0.000321071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015817200 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 9.95347 # 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 -2.939218 -1.086916 -0.236710 2 6 0 -1.671151 -1.560392 0.108374 3 6 0 -0.630888 -0.654088 0.358569 4 6 0 -0.874876 0.732600 0.273148 5 6 0 -2.147028 1.197749 -0.075073 6 6 0 -3.177263 0.288455 -0.331533 7 1 0 1.014019 -0.891224 1.728640 8 1 0 -3.745139 -1.792480 -0.435534 9 1 0 -1.491958 -2.631291 0.180851 10 6 0 0.741356 -1.111869 0.676710 11 6 0 0.279649 1.668269 0.500093 12 1 0 -2.334901 2.267922 -0.154220 13 1 0 -4.165537 0.651671 -0.608358 14 1 0 0.060413 2.717707 0.216734 15 1 0 0.641026 1.645485 1.546050 16 1 0 0.876413 -2.203412 0.577639 17 8 0 1.353062 1.324274 -0.381964 18 8 0 3.215849 -0.372383 0.179335 19 16 0 1.913261 -0.271289 -0.472837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396873 0.000000 3 C 2.422826 1.402189 0.000000 4 C 2.798589 2.432903 1.410579 0.000000 5 C 2.423508 2.804898 2.432289 1.398567 0.000000 6 C 1.399037 2.424896 2.801545 2.421546 1.397846 7 H 4.419160 3.206741 2.153844 2.884994 4.196357 8 H 1.089431 2.156646 3.409559 3.888016 3.409599 9 H 2.157316 1.088204 2.163875 3.421268 3.893092 10 C 3.792306 2.518804 1.481158 2.485385 3.773894 11 C 4.300585 3.792535 2.498489 1.503299 2.537905 12 H 3.409830 3.894291 3.421222 2.161372 1.089417 13 H 2.159784 3.410115 3.890206 3.407646 2.158003 14 H 4.866061 4.616512 3.444853 2.195130 2.695963 15 H 4.843800 4.206034 2.883732 2.179816 3.256033 16 H 4.058172 2.669039 2.172637 3.432186 4.597296 17 O 4.925302 4.208039 2.897993 2.396447 3.515796 18 O 6.210354 5.029829 3.861200 4.238375 5.593790 19 S 4.926211 3.853259 2.703786 3.055813 4.336154 6 7 8 9 10 6 C 0.000000 7 H 4.816928 0.000000 8 H 2.159535 5.305232 0.000000 9 H 3.409942 3.421023 2.482007 0.000000 10 C 4.281709 1.108867 4.672146 2.746308 0.000000 11 C 3.813886 2.932514 5.389907 4.661193 2.823745 12 H 2.158542 4.973996 4.307525 4.982481 4.645083 13 H 1.088689 5.888114 2.486057 4.306822 5.370203 14 H 4.084655 4.027358 5.937126 5.569822 3.916748 15 H 4.466114 2.570479 5.914788 4.970332 2.892892 16 H 4.844407 1.750878 4.749118 2.439200 1.104319 17 O 4.647506 3.078642 5.975674 4.904833 2.725760 18 O 6.447447 2.741824 7.130925 5.221696 2.630083 19 S 5.123154 2.457531 5.859428 4.194333 1.844287 11 12 13 14 15 11 C 0.000000 12 H 2.761083 0.000000 13 H 4.692741 2.483896 0.000000 14 H 1.108908 2.465247 4.775766 0.000000 15 H 1.106860 3.483459 5.360242 1.803844 0.000000 16 H 3.918170 5.553466 5.914334 5.001352 3.975832 17 O 1.431284 3.813583 5.564044 1.992747 2.080243 18 O 3.590044 6.155753 7.493598 4.416654 3.545337 19 S 2.716094 4.959434 6.149960 3.583665 3.060802 16 17 18 19 16 H 0.000000 17 O 3.686815 0.000000 18 O 2.997379 2.581410 0.000000 19 S 2.431390 1.693488 1.460235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3522371 0.7036553 0.5779638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1610898613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000209 -0.000114 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774263936491E-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=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.94D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234121 0.000105138 0.000284566 2 6 -0.000184672 0.000022992 -0.000234810 3 6 -0.000036188 -0.000078482 -0.000409414 4 6 -0.000025341 -0.000061163 -0.000164261 5 6 -0.000080081 0.000024257 0.000309869 6 6 -0.000226326 0.000129113 0.000556184 7 1 -0.000017854 -0.000070522 -0.000066418 8 1 -0.000022772 0.000016172 0.000041016 9 1 -0.000019819 0.000004871 -0.000038815 10 6 -0.000019995 -0.000278695 -0.000606108 11 6 0.000062686 -0.000107929 -0.000348137 12 1 -0.000001808 0.000000295 0.000043086 13 1 -0.000009102 0.000012090 0.000085886 14 1 0.000005169 -0.000008903 -0.000027765 15 1 0.000018689 -0.000008409 -0.000036466 16 1 -0.000013378 0.000005723 -0.000091604 17 8 -0.000142757 -0.000263072 -0.000716370 18 8 -0.000171601 0.000524863 0.001238800 19 16 0.001119272 0.000031663 0.000180762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238800 RMS 0.000304040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016710354 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.22276 # 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 -2.944251 -1.084770 -0.231268 2 6 0 -1.674274 -1.560217 0.103710 3 6 0 -0.631431 -0.655684 0.350407 4 6 0 -0.874820 0.731308 0.270096 5 6 0 -2.148848 1.198547 -0.068766 6 6 0 -3.181799 0.291102 -0.320373 7 1 0 1.011161 -0.906978 1.719234 8 1 0 -3.752140 -1.789073 -0.426494 9 1 0 -1.495618 -2.631505 0.171713 10 6 0 0.740511 -1.117361 0.664455 11 6 0 0.281009 1.666216 0.493094 12 1 0 -2.336109 2.269118 -0.143887 13 1 0 -4.171708 0.656004 -0.588974 14 1 0 0.061595 2.715655 0.209944 15 1 0 0.645850 1.643631 1.537822 16 1 0 0.873563 -2.208339 0.555731 17 8 0 1.350684 1.320458 -0.392933 18 8 0 3.214854 -0.364496 0.198862 19 16 0 1.920944 -0.271073 -0.472004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396818 0.000000 3 C 2.423138 1.402340 0.000000 4 C 2.798581 2.432673 1.410474 0.000000 5 C 2.423347 2.804594 2.432372 1.398673 0.000000 6 C 1.399068 2.424842 2.801914 2.421691 1.397767 7 H 4.413769 3.201281 2.152892 2.888063 4.197122 8 H 1.089422 2.156621 3.409833 3.887998 3.409456 9 H 2.157156 1.088210 2.163935 3.421050 3.892793 10 C 3.792209 2.518281 1.481214 2.486441 3.774842 11 C 4.300573 3.792706 2.498825 1.503237 2.537441 12 H 3.409698 3.893987 3.421216 2.161390 1.089418 13 H 2.159838 3.410076 3.890568 3.407806 2.157993 14 H 4.865492 4.616016 3.444698 2.195022 2.695432 15 H 4.843829 4.207647 2.885871 2.179885 3.254161 16 H 4.056782 2.667557 2.172073 3.432194 4.596938 17 O 4.925213 4.206579 2.895941 2.395740 3.516628 18 O 6.215978 5.034121 3.860268 4.234536 5.593213 19 S 4.938642 3.862503 2.709041 3.061336 4.345755 6 7 8 9 10 6 C 0.000000 7 H 4.814177 0.000000 8 H 2.159555 5.298233 0.000000 9 H 3.409837 3.413613 2.481821 0.000000 10 C 4.282308 1.109086 4.671752 2.745122 0.000000 11 C 3.813622 2.942425 5.389894 4.661555 2.826448 12 H 2.158446 4.976246 4.307427 4.982182 4.646208 13 H 1.088678 5.884969 2.486130 4.306718 5.370828 14 H 4.084030 4.037710 5.936514 5.569425 3.919122 15 H 4.464652 2.583015 5.914753 4.972818 2.897379 16 H 4.843627 1.751061 4.747386 2.437121 1.104426 17 O 4.648467 3.088364 5.975711 4.902884 2.726415 18 O 6.451092 2.731681 7.138592 5.227677 2.627919 19 S 5.135856 2.456339 5.872842 4.202250 1.844224 11 12 13 14 15 11 C 0.000000 12 H 2.760171 0.000000 13 H 4.692344 2.483881 0.000000 14 H 1.108891 2.464462 4.775069 0.000000 15 H 1.106832 3.480152 5.357941 1.803843 0.000000 16 H 3.920104 5.553295 5.913508 5.002457 3.981711 17 O 1.431361 3.815026 5.565676 1.992934 2.080636 18 O 3.580197 6.153584 7.498227 4.408004 3.524935 19 S 2.715490 4.968172 6.163892 3.583682 3.054727 16 17 18 19 16 H 0.000000 17 O 3.685107 0.000000 18 O 3.001458 2.581554 0.000000 19 S 2.430276 1.692460 1.460477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586895 0.7023225 0.5769037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1368815660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775811621776E-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=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-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=4.54D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207600 0.000101386 0.000254608 2 6 -0.000168405 0.000023414 -0.000229823 3 6 -0.000030916 -0.000071321 -0.000379911 4 6 -0.000021166 -0.000056073 -0.000144317 5 6 -0.000067786 0.000023768 0.000307775 6 6 -0.000202344 0.000121006 0.000526453 7 1 -0.000016927 -0.000066756 -0.000064138 8 1 -0.000020344 0.000015093 0.000036081 9 1 -0.000018420 0.000005417 -0.000038083 10 6 -0.000015870 -0.000263785 -0.000566652 11 6 0.000065201 -0.000101401 -0.000333993 12 1 -0.000000857 -0.000000296 0.000042878 13 1 -0.000006589 0.000010798 0.000081249 14 1 0.000005346 -0.000008556 -0.000027011 15 1 0.000018955 -0.000007354 -0.000035913 16 1 -0.000012643 0.000007263 -0.000085972 17 8 -0.000142787 -0.000263123 -0.000694542 18 8 -0.000199523 0.000512718 0.001164141 19 16 0.001042674 0.000017802 0.000187169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164141 RMS 0.000287401 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017713419 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 10.49205 # 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 -2.949026 -1.082609 -0.226102 2 6 0 -1.677252 -1.560010 0.098899 3 6 0 -0.631918 -0.657249 0.342378 4 6 0 -0.874684 0.730040 0.267251 5 6 0 -2.150534 1.199358 -0.062184 6 6 0 -3.186097 0.293753 -0.309199 7 1 0 1.008359 -0.922774 1.709828 8 1 0 -3.758781 -1.785657 -0.418039 9 1 0 -1.499137 -2.631678 0.162277 10 6 0 0.739699 -1.122858 0.652311 11 6 0 0.282484 1.664195 0.486001 12 1 0 -2.337196 2.270322 -0.133088 13 1 0 -4.177569 0.660327 -0.569591 14 1 0 0.062873 2.713597 0.202944 15 1 0 0.650992 1.641958 1.529417 16 1 0 0.870727 -2.213173 0.533894 17 8 0 1.348207 1.316453 -0.404146 18 8 0 3.213403 -0.356363 0.218354 19 16 0 1.928462 -0.270950 -0.471092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396763 0.000000 3 C 2.423446 1.402491 0.000000 4 C 2.798569 2.432444 1.410373 0.000000 5 C 2.423186 2.804293 2.432459 1.398778 0.000000 6 C 1.399099 2.424787 2.802283 2.421832 1.397687 7 H 4.408432 3.195883 2.151960 2.891138 4.197866 8 H 1.089413 2.156596 3.410104 3.887977 3.409312 9 H 2.156996 1.088216 2.163995 3.420835 3.892498 10 C 3.792087 2.517741 1.481277 2.487516 3.775797 11 C 4.300544 3.792876 2.499172 1.503175 2.536958 12 H 3.409565 3.893686 3.421216 2.161407 1.089419 13 H 2.159890 3.410038 3.890930 3.407962 2.157982 14 H 4.864854 4.615472 3.444529 2.194914 2.694881 15 H 4.844094 4.209477 2.888126 2.179988 3.252328 16 H 4.055402 2.666091 2.171525 3.432210 4.596597 17 O 4.924775 4.204818 2.893733 2.394974 3.517363 18 O 6.220973 5.038009 3.859067 4.230262 5.592029 19 S 4.950626 3.871400 2.714131 3.066719 4.355138 6 7 8 9 10 6 C 0.000000 7 H 4.811431 0.000000 8 H 2.159574 5.291314 0.000000 9 H 3.409731 3.406289 2.481634 0.000000 10 C 4.282892 1.109303 4.671325 2.743914 0.000000 11 C 3.813333 2.952466 5.389859 4.661920 2.829199 12 H 2.158351 4.978448 4.307328 4.981886 4.647344 13 H 1.088667 5.881820 2.486200 4.306614 5.371435 14 H 4.083350 4.048189 5.935820 5.568977 3.921532 15 H 4.463342 2.595787 5.915000 4.975550 2.901963 16 H 4.842861 1.751256 4.745660 2.435057 1.104527 17 O 4.649177 3.098148 5.975333 4.900607 2.727017 18 O 6.454034 2.721678 7.145573 5.233377 2.625841 19 S 5.148186 2.455174 5.885735 4.209825 1.844163 11 12 13 14 15 11 C 0.000000 12 H 2.759236 0.000000 13 H 4.691918 2.483866 0.000000 14 H 1.108871 2.463685 4.774315 0.000000 15 H 1.106801 3.476785 5.355785 1.803836 0.000000 16 H 3.922028 5.553140 5.912696 5.003521 3.987654 17 O 1.431452 3.816482 5.567053 1.993152 2.081040 18 O 3.569954 6.150783 7.502064 4.398946 3.504015 19 S 2.714786 4.976761 6.177426 3.583612 3.048472 16 17 18 19 16 H 0.000000 17 O 3.683228 0.000000 18 O 3.005900 2.581622 0.000000 19 S 2.429203 1.691457 1.460720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3648495 0.7010784 0.5759313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1170010980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000179 -0.000161 -0.000206 Rot= 1.000000 -0.000217 -0.000113 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777273516709E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.24D-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 -0.000184349 0.000097203 0.000229334 2 6 -0.000154290 0.000023623 -0.000222645 3 6 -0.000026340 -0.000065066 -0.000352861 4 6 -0.000017359 -0.000051628 -0.000128290 5 6 -0.000056259 0.000022444 0.000301605 6 6 -0.000180543 0.000112756 0.000497309 7 1 -0.000016130 -0.000063220 -0.000062170 8 1 -0.000018166 0.000014118 0.000031997 9 1 -0.000017223 0.000005895 -0.000036969 10 6 -0.000012141 -0.000249666 -0.000529988 11 6 0.000066183 -0.000094976 -0.000319840 12 1 0.000000069 -0.000000911 0.000042088 13 1 -0.000004263 0.000009525 0.000076748 14 1 0.000005398 -0.000008211 -0.000026308 15 1 0.000018740 -0.000006316 -0.000035111 16 1 -0.000011931 0.000008863 -0.000080703 17 8 -0.000138389 -0.000259831 -0.000666061 18 8 -0.000223244 0.000497610 0.001089453 19 16 0.000970234 0.000007787 0.000192413 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089453 RMS 0.000271013 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018856417 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 10.76135 # 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 -2.953578 -1.080438 -0.221152 2 6 0 -1.680109 -1.559776 0.093975 3 6 0 -0.632350 -0.658791 0.334455 4 6 0 -0.874467 0.728787 0.264558 5 6 0 -2.152083 1.200171 -0.055384 6 6 0 -3.190174 0.296398 -0.298009 7 1 0 1.005598 -0.938652 1.700394 8 1 0 -3.765119 -1.782237 -0.410044 9 1 0 -1.502551 -2.631813 0.152609 10 6 0 0.738919 -1.128370 0.640242 11 6 0 0.284052 1.662209 0.478810 12 1 0 -2.338148 2.271520 -0.121918 13 1 0 -4.183140 0.664629 -0.550197 14 1 0 0.064229 2.711533 0.195709 15 1 0 0.656362 1.640481 1.520854 16 1 0 0.867903 -2.217922 0.512060 17 8 0 1.345689 1.312291 -0.415520 18 8 0 3.211505 -0.348009 0.237792 19 16 0 1.935826 -0.270900 -0.470103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396708 0.000000 3 C 2.423754 1.402642 0.000000 4 C 2.798554 2.432217 1.410276 0.000000 5 C 2.423025 2.803993 2.432550 1.398881 0.000000 6 C 1.399129 2.424734 2.802652 2.421971 1.397607 7 H 4.403125 3.190517 2.151043 2.894240 4.198603 8 H 1.089404 2.156569 3.410373 3.887955 3.409167 9 H 2.156836 1.088222 2.164055 3.420622 3.892204 10 C 3.791943 2.517184 1.481348 2.488611 3.776757 11 C 4.300500 3.793048 2.499534 1.503113 2.536454 12 H 3.409431 3.893386 3.421219 2.161423 1.089420 13 H 2.159942 3.410000 3.891292 3.408116 2.157971 14 H 4.864151 4.614883 3.444351 2.194805 2.694309 15 H 4.844548 4.211499 2.890497 2.180116 3.250502 16 H 4.054033 2.664641 2.170989 3.432230 4.596266 17 O 4.924086 4.202834 2.891412 2.394175 3.518050 18 O 6.225377 5.041522 3.857610 4.225562 5.590250 19 S 4.962217 3.879996 2.719063 3.071945 4.364292 6 7 8 9 10 6 C 0.000000 7 H 4.808687 0.000000 8 H 2.159591 5.284441 0.000000 9 H 3.409626 3.399006 2.481445 0.000000 10 C 4.283463 1.109519 4.670867 2.742684 0.000000 11 C 3.813022 2.962663 5.389810 4.662294 2.832012 12 H 2.158255 4.980629 4.307227 4.981592 4.648492 13 H 1.088656 5.878662 2.486269 4.306509 5.372025 14 H 4.082618 4.058830 5.935048 5.568483 3.923986 15 H 4.462137 2.608856 5.915476 4.978504 2.906687 16 H 4.842108 1.751465 4.743942 2.433015 1.104622 17 O 4.649721 3.107974 5.974654 4.898081 2.727569 18 O 6.456303 2.711842 7.151921 5.238830 2.623854 19 S 5.160167 2.454032 5.898179 4.217122 1.844100 11 12 13 14 15 11 C 0.000000 12 H 2.758273 0.000000 13 H 4.691463 2.483852 0.000000 14 H 1.108850 2.462907 4.773503 0.000000 15 H 1.106771 3.473327 5.353720 1.803824 0.000000 16 H 3.923952 5.552997 5.911896 5.004547 3.993706 17 O 1.431552 3.817980 5.568263 1.993393 2.081448 18 O 3.559360 6.147355 7.505140 4.389523 3.482686 19 S 2.713982 4.985176 6.190587 3.583446 3.042091 16 17 18 19 16 H 0.000000 17 O 3.681180 0.000000 18 O 3.010692 2.581605 0.000000 19 S 2.428167 1.690484 1.460965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3707229 0.6999154 0.5750383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1009130247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000166 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778650663265E-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=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000163791 0.000092590 0.000207999 2 6 -0.000141938 0.000023656 -0.000213553 3 6 -0.000022376 -0.000059533 -0.000327819 4 6 -0.000014032 -0.000047659 -0.000115482 5 6 -0.000045531 0.000020457 0.000291966 6 6 -0.000160656 0.000104404 0.000468561 7 1 -0.000015440 -0.000059860 -0.000060506 8 1 -0.000016187 0.000013212 0.000028629 9 1 -0.000016183 0.000006301 -0.000035525 10 6 -0.000008722 -0.000236097 -0.000495661 11 6 0.000065794 -0.000088606 -0.000305475 12 1 0.000000954 -0.000001525 0.000040798 13 1 -0.000002096 0.000008270 0.000072344 14 1 0.000005337 -0.000007861 -0.000025608 15 1 0.000018135 -0.000005308 -0.000034060 16 1 -0.000011240 0.000010563 -0.000075725 17 8 -0.000130509 -0.000253501 -0.000632311 18 8 -0.000243038 0.000479431 0.001014866 19 16 0.000901518 0.000001067 0.000196562 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014866 RMS 0.000254784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020174334 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.03065 # 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 -2.957938 -1.078262 -0.216359 2 6 0 -1.682868 -1.559521 0.088971 3 6 0 -0.632734 -0.660315 0.326609 4 6 0 -0.874167 0.727541 0.261968 5 6 0 -2.153493 1.200974 -0.048417 6 6 0 -3.194047 0.299029 -0.286796 7 1 0 1.002864 -0.954655 1.690899 8 1 0 -3.771204 -1.778814 -0.402393 9 1 0 -1.505888 -2.631912 0.142770 10 6 0 0.738166 -1.133907 0.628208 11 6 0 0.285698 1.660260 0.471516 12 1 0 -2.338953 2.272698 -0.110465 13 1 0 -4.188441 0.668899 -0.530778 14 1 0 0.065641 2.709460 0.188219 15 1 0 0.661877 1.639211 1.512153 16 1 0 0.865089 -2.222588 0.490159 17 8 0 1.343179 1.308005 -0.426981 18 8 0 3.209170 -0.339466 0.257163 19 16 0 1.943047 -0.270901 -0.469037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396653 0.000000 3 C 2.424060 1.402791 0.000000 4 C 2.798540 2.431990 1.410181 0.000000 5 C 2.422861 2.803693 2.432642 1.398983 0.000000 6 C 1.399158 2.424680 2.803022 2.422108 1.397527 7 H 4.397825 3.185152 2.150140 2.897390 4.199351 8 H 1.089396 2.156542 3.410641 3.887932 3.409021 9 H 2.156676 1.088228 2.164114 3.420410 3.891910 10 C 3.791777 2.516611 1.481425 2.489726 3.777722 11 C 4.300448 3.793228 2.499917 1.503051 2.535928 12 H 3.409295 3.893087 3.421225 2.161438 1.089421 13 H 2.159993 3.409962 3.891654 3.408269 2.157959 14 H 4.863389 4.614253 3.444163 2.194694 2.693712 15 H 4.845150 4.213688 2.892984 2.180261 3.248652 16 H 4.052676 2.663211 2.170465 3.432250 4.595941 17 O 4.923235 4.200698 2.889016 2.393368 3.518733 18 O 6.229227 5.044686 3.855904 4.220446 5.587888 19 S 4.973463 3.888337 2.723847 3.077003 4.373211 6 7 8 9 10 6 C 0.000000 7 H 4.805941 0.000000 8 H 2.159608 5.277578 0.000000 9 H 3.409520 3.391715 2.481257 0.000000 10 C 4.284022 1.109733 4.670381 2.741432 0.000000 11 C 3.812691 2.973046 5.389750 4.662682 2.834899 12 H 2.158159 4.982816 4.307124 4.981298 4.649651 13 H 1.088646 5.875493 2.486337 4.306404 5.372598 14 H 4.081836 4.069664 5.934206 5.567946 3.926493 15 H 4.460993 2.622282 5.916130 4.981658 2.911591 16 H 4.841363 1.751688 4.742235 2.430999 1.104713 17 O 4.650172 3.117829 5.973773 4.895380 2.728076 18 O 6.457922 2.702192 7.157678 5.244060 2.621959 19 S 5.171824 2.452913 5.910237 4.224196 1.844034 11 12 13 14 15 11 C 0.000000 12 H 2.757276 0.000000 13 H 4.690982 2.483836 0.000000 14 H 1.108829 2.462122 4.772636 0.000000 15 H 1.106742 3.469751 5.351697 1.803810 0.000000 16 H 3.925882 5.552857 5.911106 5.005534 3.999907 17 O 1.431658 3.819543 5.569384 1.993652 2.081852 18 O 3.548456 6.143307 7.507483 4.379780 3.461050 19 S 2.713084 4.993394 6.203400 3.583181 3.035627 16 17 18 19 16 H 0.000000 17 O 3.678967 0.000000 18 O 3.015817 2.581499 0.000000 19 S 2.427165 1.689543 1.461210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763140 0.6988266 0.5742170 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0881176268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779943602171E-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=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-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 -0.000145397 0.000087551 0.000189925 2 6 -0.000131044 0.000023530 -0.000202841 3 6 -0.000018935 -0.000054543 -0.000304375 4 6 -0.000011226 -0.000044044 -0.000105237 5 6 -0.000035652 0.000017970 0.000279423 6 6 -0.000142443 0.000096024 0.000440042 7 1 -0.000014840 -0.000056629 -0.000059130 8 1 -0.000014368 0.000012349 0.000025844 9 1 -0.000015265 0.000006635 -0.000033802 10 6 -0.000005562 -0.000222887 -0.000463214 11 6 0.000064205 -0.000082265 -0.000290741 12 1 0.000001779 -0.000002121 0.000039098 13 1 -0.000000067 0.000007033 0.000068004 14 1 0.000005176 -0.000007502 -0.000024872 15 1 0.000017225 -0.000004342 -0.000032772 16 1 -0.000010565 0.000012390 -0.000070965 17 8 -0.000120020 -0.000244492 -0.000594560 18 8 -0.000259085 0.000458260 0.000940525 19 16 0.000836083 -0.000002918 0.000199648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940525 RMS 0.000238661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021703312 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26930 NET REACTION COORDINATE UP TO THIS POINT = 11.29995 # 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 -2.962134 -1.076089 -0.211670 2 6 0 -1.685547 -1.559247 0.083913 3 6 0 -0.633073 -0.661828 0.318816 4 6 0 -0.873783 0.726295 0.259438 5 6 0 -2.154764 1.201759 -0.041329 6 6 0 -3.197729 0.301638 -0.275557 7 1 0 1.000147 -0.970821 1.681309 8 1 0 -3.777078 -1.775396 -0.394978 9 1 0 -1.509174 -2.631979 0.132818 10 6 0 0.737438 -1.139477 0.616170 11 6 0 0.287405 1.658353 0.464115 12 1 0 -2.339602 2.273846 -0.098807 13 1 0 -4.193487 0.673130 -0.511324 14 1 0 0.067092 2.707379 0.180460 15 1 0 0.667468 1.638157 1.503329 16 1 0 0.862284 -2.227172 0.468123 17 8 0 1.340720 1.303624 -0.438468 18 8 0 3.206407 -0.330764 0.276459 19 16 0 1.950136 -0.270935 -0.467894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396598 0.000000 3 C 2.424367 1.402941 0.000000 4 C 2.798525 2.431763 1.410089 0.000000 5 C 2.422696 2.803391 2.432735 1.399085 0.000000 6 C 1.399185 2.424625 2.803392 2.422247 1.397446 7 H 4.392508 3.179760 2.149249 2.900609 4.200125 8 H 1.089388 2.156515 3.410909 3.887910 3.408874 9 H 2.156516 1.088234 2.164173 3.420199 3.891614 10 C 3.791592 2.516021 1.481509 2.490862 3.778693 11 C 4.300391 3.793421 2.500326 1.502990 2.535378 12 H 3.409157 3.892785 3.421232 2.161453 1.089422 13 H 2.160044 3.409923 3.892016 3.408422 2.157947 14 H 4.862572 4.613584 3.443970 2.194579 2.693089 15 H 4.845861 4.216019 2.895584 2.180415 3.246753 16 H 4.051331 2.661801 2.169951 3.432265 4.595616 17 O 4.922299 4.198477 2.886579 2.392573 3.519447 18 O 6.232550 5.047520 3.853960 4.214927 5.584959 19 S 4.984408 3.896464 2.728494 3.081882 4.381893 6 7 8 9 10 6 C 0.000000 7 H 4.803190 0.000000 8 H 2.159624 5.270691 0.000000 9 H 3.409413 3.384370 2.481067 0.000000 10 C 4.284569 1.109947 4.669868 2.740156 0.000000 11 C 3.812341 2.983641 5.389684 4.663089 2.837869 12 H 2.158061 4.985038 4.307020 4.981002 4.650822 13 H 1.088635 5.872312 2.486405 4.306298 5.373156 14 H 4.081005 4.080722 5.933300 5.567372 3.929059 15 H 4.459873 2.636118 5.916917 4.984991 2.916710 16 H 4.840624 1.751926 4.740540 2.429014 1.104801 17 O 4.650595 3.127706 5.972781 4.892569 2.728544 18 O 6.458917 2.692742 7.162880 5.249088 2.620158 19 S 5.183179 2.451814 5.921967 4.231100 1.843962 11 12 13 14 15 11 C 0.000000 12 H 2.756243 0.000000 13 H 4.690473 2.483819 0.000000 14 H 1.108807 2.461324 4.771716 0.000000 15 H 1.106716 3.466037 5.349672 1.803793 0.000000 16 H 3.927824 5.552715 5.910320 5.006483 4.006291 17 O 1.431769 3.821187 5.570483 1.993922 2.082247 18 O 3.537284 6.138651 7.509117 4.369763 3.439196 19 S 2.712097 5.001399 6.215887 3.582816 3.029123 16 17 18 19 16 H 0.000000 17 O 3.676592 0.000000 18 O 3.021259 2.581305 0.000000 19 S 2.426193 1.688636 1.461457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3816249 0.6978059 0.5734604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0781577124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000147 -0.000156 -0.000229 Rot= 1.000000 -0.000224 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781152595874E-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=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128776 0.000082138 0.000174445 2 6 -0.000121285 0.000023278 -0.000190804 3 6 -0.000015949 -0.000049987 -0.000282175 4 6 -0.000009005 -0.000040655 -0.000096976 5 6 -0.000026593 0.000015136 0.000264544 6 6 -0.000125712 0.000087658 0.000411623 7 1 -0.000014310 -0.000053483 -0.000058022 8 1 -0.000012674 0.000011510 0.000023537 9 1 -0.000014439 0.000006897 -0.000031843 10 6 -0.000002617 -0.000209887 -0.000432207 11 6 0.000061611 -0.000075955 -0.000275522 12 1 0.000002533 -0.000002683 0.000037054 13 1 0.000001837 0.000005820 0.000063707 14 1 0.000004934 -0.000007136 -0.000024068 15 1 0.000016089 -0.000003428 -0.000031272 16 1 -0.000009907 0.000014364 -0.000066355 17 8 -0.000107725 -0.000233194 -0.000553922 18 8 -0.000271544 0.000434303 0.000866590 19 16 0.000773533 -0.000004698 0.000201666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866590 RMS 0.000222622 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023490037 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.56926 # 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 -2.966190 -1.073923 -0.207037 2 6 0 -1.688164 -1.558959 0.078831 3 6 0 -0.633372 -0.663332 0.311054 4 6 0 -0.873316 0.725046 0.256928 5 6 0 -2.155896 1.202517 -0.034163 6 6 0 -3.201233 0.304217 -0.264287 7 1 0 0.997436 -0.987189 1.671592 8 1 0 -3.782778 -1.771986 -0.387703 9 1 0 -1.512430 -2.632016 0.122804 10 6 0 0.736731 -1.145085 0.604093 11 6 0 0.289157 1.656489 0.456606 12 1 0 -2.340091 2.274955 -0.087014 13 1 0 -4.198294 0.677311 -0.491824 14 1 0 0.068564 2.705291 0.172421 15 1 0 0.673072 1.637325 1.494398 16 1 0 0.859487 -2.231672 0.445882 17 8 0 1.338349 1.299178 -0.449929 18 8 0 3.203221 -0.321937 0.295675 19 16 0 1.957104 -0.270985 -0.466676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396542 0.000000 3 C 2.424674 1.403090 0.000000 4 C 2.798513 2.431538 1.409999 0.000000 5 C 2.422528 2.803086 2.432827 1.399187 0.000000 6 C 1.399211 2.424568 2.803762 2.422387 1.397365 7 H 4.387152 3.174312 2.148367 2.903918 4.200942 8 H 1.089380 2.156488 3.411178 3.887890 3.408725 9 H 2.156355 1.088241 2.164231 3.419989 3.891315 10 C 3.791388 2.515414 1.481601 2.492021 3.779670 11 C 4.300332 3.793628 2.500763 1.502930 2.534803 12 H 3.409016 3.892481 3.421239 2.161467 1.089424 13 H 2.160094 3.409883 3.892378 3.408576 2.157935 14 H 4.861705 4.612882 3.443770 2.194459 2.692439 15 H 4.846646 4.218471 2.898296 2.180573 3.244783 16 H 4.049999 2.660412 2.169446 3.432272 4.595284 17 O 4.921348 4.196227 2.884134 2.391806 3.520221 18 O 6.235370 5.050039 3.851783 4.209018 5.581478 19 S 4.995092 3.904412 2.733014 3.086577 4.390336 6 7 8 9 10 6 C 0.000000 7 H 4.800435 0.000000 8 H 2.159640 5.263749 0.000000 9 H 3.409305 3.376926 2.480877 0.000000 10 C 4.285105 1.110159 4.669328 2.738855 0.000000 11 C 3.811974 2.994475 5.389615 4.663519 2.840932 12 H 2.157962 4.987320 4.306912 4.980704 4.652004 13 H 1.088625 5.869118 2.486474 4.306191 5.373699 14 H 4.080128 4.092032 5.932334 5.566763 3.931690 15 H 4.458743 2.650411 5.917795 4.988482 2.922071 16 H 4.839888 1.752180 4.738860 2.427064 1.104885 17 O 4.651045 3.137602 5.971756 4.889709 2.728980 18 O 6.459308 2.683505 7.167554 5.253923 2.618448 19 S 5.194253 2.450734 5.933421 4.237879 1.843883 11 12 13 14 15 11 C 0.000000 12 H 2.755170 0.000000 13 H 4.689939 2.483799 0.000000 14 H 1.108787 2.460510 4.770744 0.000000 15 H 1.106694 3.462165 5.347608 1.803775 0.000000 16 H 3.929782 5.552563 5.909537 5.007389 4.012888 17 O 1.431880 3.822926 5.571615 1.994198 2.082629 18 O 3.525881 6.133401 7.510065 4.359516 3.417206 19 S 2.711025 5.009175 6.228068 3.582353 3.022614 16 17 18 19 16 H 0.000000 17 O 3.674057 0.000000 18 O 3.027002 2.581024 0.000000 19 S 2.425246 1.687765 1.461705 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866560 0.6968478 0.5727623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706222960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782277799598E-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=7.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113574 0.000076395 0.000160980 2 6 -0.000112434 0.000022920 -0.000177709 3 6 -0.000013347 -0.000045758 -0.000260915 4 6 -0.000007369 -0.000037413 -0.000090164 5 6 -0.000018379 0.000012088 0.000247820 6 6 -0.000110287 0.000079383 0.000383230 7 1 -0.000013837 -0.000050379 -0.000057158 8 1 -0.000011073 0.000010686 0.000021598 9 1 -0.000013676 0.000007089 -0.000029706 10 6 0.000000161 -0.000196978 -0.000402279 11 6 0.000058200 -0.000069685 -0.000259756 12 1 0.000003210 -0.000003200 0.000034742 13 1 0.000003626 0.000004633 0.000059427 14 1 0.000004627 -0.000006763 -0.000023170 15 1 0.000014793 -0.000002578 -0.000029591 16 1 -0.000009263 0.000016495 -0.000061832 17 8 -0.000094328 -0.000220015 -0.000511391 18 8 -0.000280600 0.000407879 0.000793186 19 16 0.000713550 -0.000004799 0.000202687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793186 RMS 0.000206675 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025598545 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 11.83857 # 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 -2.970124 -1.071770 -0.202418 2 6 0 -1.690731 -1.558661 0.073749 3 6 0 -0.633633 -0.664832 0.303304 4 6 0 -0.872768 0.723790 0.254406 5 6 0 -2.156891 1.203242 -0.026955 6 6 0 -3.204569 0.306758 -0.252984 7 1 0 0.994725 -1.003793 1.661715 8 1 0 -3.788332 -1.768591 -0.380480 9 1 0 -1.515672 -2.632026 0.112777 10 6 0 0.736045 -1.150737 0.591942 11 6 0 0.290941 1.654672 0.448987 12 1 0 -2.340414 2.276016 -0.075150 13 1 0 -4.202873 0.681435 -0.472272 14 1 0 0.070040 2.703198 0.164096 15 1 0 0.678637 1.636720 1.485375 16 1 0 0.856696 -2.236084 0.423376 17 8 0 1.336098 1.294694 -0.461321 18 8 0 3.199619 -0.313017 0.314808 19 16 0 1.963961 -0.271036 -0.465381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396487 0.000000 3 C 2.424983 1.403240 0.000000 4 C 2.798504 2.431312 1.409910 0.000000 5 C 2.422358 2.802776 2.432917 1.399289 0.000000 6 C 1.399236 2.424509 2.804132 2.422531 1.397284 7 H 4.381739 3.168784 2.147493 2.907335 4.201821 8 H 1.089372 2.156461 3.411448 3.887873 3.408574 9 H 2.156194 1.088247 2.164289 3.419778 3.891011 10 C 3.791164 2.514790 1.481699 2.493203 3.780652 11 C 4.300274 3.793855 2.501231 1.502871 2.534204 12 H 3.408872 3.892172 3.421245 2.161481 1.089426 13 H 2.160144 3.409842 3.892740 3.408732 2.157923 14 H 4.860793 4.612148 3.443567 2.194333 2.691763 15 H 4.847475 4.221024 2.901117 2.180730 3.242724 16 H 4.048678 2.659046 2.168947 3.432266 4.594940 17 O 4.920439 4.193999 2.881706 2.391084 3.521081 18 O 6.237704 5.052254 3.849380 4.202732 5.577459 19 S 5.005549 3.912214 2.737416 3.091084 4.398538 6 7 8 9 10 6 C 0.000000 7 H 4.797675 0.000000 8 H 2.159655 5.256721 0.000000 9 H 3.409194 3.369339 2.480686 0.000000 10 C 4.285630 1.110370 4.668762 2.737525 0.000000 11 C 3.811591 3.005572 5.389547 4.663976 2.844095 12 H 2.157862 4.989690 4.306802 4.980401 4.653198 13 H 1.088614 5.865912 2.486543 4.306083 5.374227 14 H 4.079208 4.103619 5.931315 5.566123 3.934390 15 H 4.457575 2.665205 5.918730 4.992114 2.927701 16 H 4.839151 1.752449 4.737196 2.425154 1.104966 17 O 4.651567 3.147516 5.970765 4.886850 2.729388 18 O 6.459113 2.674489 7.171722 5.258573 2.616826 19 S 5.205061 2.449671 5.944641 4.244572 1.843797 11 12 13 14 15 11 C 0.000000 12 H 2.754054 0.000000 13 H 4.689378 2.483777 0.000000 14 H 1.108768 2.459677 4.769724 0.000000 15 H 1.106676 3.458121 5.345473 1.803758 0.000000 16 H 3.931758 5.552395 5.908751 5.008249 4.019721 17 O 1.431991 3.824770 5.572827 1.994476 2.082994 18 O 3.514287 6.127571 7.510347 4.349084 3.395152 19 S 2.709874 5.016712 6.239959 3.581794 3.016130 16 17 18 19 16 H 0.000000 17 O 3.671363 0.000000 18 O 3.033029 2.580663 0.000000 19 S 2.424322 1.686931 1.461953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3914058 0.6959480 0.5721175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651493421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000134 -0.000156 -0.000244 Rot= 1.000000 -0.000226 -0.000111 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783319389868E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.52D-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 -0.000099540 0.000070405 0.000149011 2 6 -0.000104246 0.000022485 -0.000163830 3 6 -0.000011070 -0.000041808 -0.000240329 4 6 -0.000006309 -0.000034237 -0.000084371 5 6 -0.000010994 0.000008947 0.000229749 6 6 -0.000096040 0.000071241 0.000354807 7 1 -0.000013412 -0.000047292 -0.000056516 8 1 -0.000009545 0.000009870 0.000019935 9 1 -0.000012957 0.000007216 -0.000027434 10 6 0.000002795 -0.000184063 -0.000373100 11 6 0.000054160 -0.000063488 -0.000243419 12 1 0.000003801 -0.000003663 0.000032225 13 1 0.000005311 0.000003480 0.000055146 14 1 0.000004273 -0.000006386 -0.000022166 15 1 0.000013393 -0.000001802 -0.000027762 16 1 -0.000008629 0.000018786 -0.000057337 17 8 -0.000080447 -0.000205348 -0.000467811 18 8 -0.000286362 0.000379372 0.000720490 19 16 0.000655816 -0.000003716 0.000202710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000720490 RMS 0.000190842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028109577 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.10787 # 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 -2.973950 -1.069636 -0.197773 2 6 0 -1.693259 -1.558355 0.068691 3 6 0 -0.633859 -0.666327 0.295551 4 6 0 -0.872140 0.722524 0.251843 5 6 0 -2.157750 1.203929 -0.019737 6 6 0 -3.207745 0.309256 -0.241647 7 1 0 0.992010 -1.020666 1.651646 8 1 0 -3.793763 -1.765218 -0.373235 9 1 0 -1.518915 -2.632011 0.102783 10 6 0 0.735376 -1.156434 0.579687 11 6 0 0.292745 1.652907 0.441258 12 1 0 -2.340571 2.277025 -0.063270 13 1 0 -4.207231 0.685494 -0.452667 14 1 0 0.071505 2.701102 0.155482 15 1 0 0.684118 1.636347 1.476273 16 1 0 0.853912 -2.240400 0.400544 17 8 0 1.333991 1.290195 -0.472609 18 8 0 3.195606 -0.304036 0.333856 19 16 0 1.970716 -0.271073 -0.464010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396431 0.000000 3 C 2.425294 1.403391 0.000000 4 C 2.798499 2.431088 1.409821 0.000000 5 C 2.422185 2.802460 2.433004 1.399392 0.000000 6 C 1.399260 2.424448 2.804502 2.422679 1.397202 7 H 4.376252 3.163151 2.146625 2.910879 4.202777 8 H 1.089364 2.156435 3.411720 3.887861 3.408421 9 H 2.156032 1.088254 2.164347 3.419568 3.890702 10 C 3.790921 2.514145 1.481804 2.494409 3.781640 11 C 4.300221 3.794103 2.501734 1.502814 2.533579 12 H 3.408724 3.891858 3.421248 2.161494 1.089428 13 H 2.160193 3.409799 3.893102 3.408891 2.157911 14 H 4.859840 4.611387 3.443361 2.194202 2.691060 15 H 4.848323 4.223663 2.904045 2.180881 3.240562 16 H 4.047369 2.657704 2.168454 3.432242 4.594578 17 O 4.919624 4.191836 2.879321 2.390418 3.522043 18 O 6.239567 5.054170 3.846755 4.196083 5.572917 19 S 5.015805 3.919895 2.741709 3.095402 4.406499 6 7 8 9 10 6 C 0.000000 7 H 4.794913 0.000000 8 H 2.159670 5.249583 0.000000 9 H 3.409081 3.361570 2.480496 0.000000 10 C 4.286145 1.110581 4.668167 2.736164 0.000000 11 C 3.811192 3.016953 5.389483 4.664462 2.847364 12 H 2.157759 4.992173 4.306689 4.980093 4.654405 13 H 1.088604 5.862698 2.486615 4.305973 5.374739 14 H 4.078249 4.115506 5.930249 5.565456 3.937164 15 H 4.456345 2.680536 5.919691 4.995870 2.933619 16 H 4.838410 1.752734 4.735548 2.423289 1.105045 17 O 4.652199 3.157451 5.969865 4.884041 2.729774 18 O 6.458346 2.665702 7.175397 5.263038 2.615291 19 S 5.215619 2.448624 5.955663 4.251212 1.843701 11 12 13 14 15 11 C 0.000000 12 H 2.752893 0.000000 13 H 4.688793 2.483752 0.000000 14 H 1.108750 2.458821 4.768659 0.000000 15 H 1.106663 3.453896 5.343241 1.803742 0.000000 16 H 3.933752 5.552204 5.907960 5.009058 4.026809 17 O 1.432099 3.826721 5.574156 1.994750 2.083338 18 O 3.502536 6.121179 7.509979 4.338511 3.373095 19 S 2.708652 5.024001 6.251574 3.581145 3.009698 16 17 18 19 16 H 0.000000 17 O 3.668512 0.000000 18 O 3.039323 2.580226 0.000000 19 S 2.423418 1.686135 1.462202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958710 0.6951027 0.5715213 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614244776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784277652968E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086425 0.000064209 0.000138079 2 6 -0.000096603 0.000021979 -0.000149438 3 6 -0.000009079 -0.000038038 -0.000220247 4 6 -0.000005786 -0.000031107 -0.000079196 5 6 -0.000004457 0.000005796 0.000210740 6 6 -0.000082839 0.000063344 0.000326347 7 1 -0.000013024 -0.000044175 -0.000056068 8 1 -0.000008073 0.000009058 0.000018470 9 1 -0.000012262 0.000007282 -0.000025064 10 6 0.000005349 -0.000171136 -0.000344377 11 6 0.000049632 -0.000057382 -0.000226495 12 1 0.000004302 -0.000004068 0.000029556 13 1 0.000006883 0.000002368 0.000050871 14 1 0.000003891 -0.000006009 -0.000021047 15 1 0.000011946 -0.000001106 -0.000025817 16 1 -0.000008014 0.000021236 -0.000052825 17 8 -0.000066582 -0.000189634 -0.000423934 18 8 -0.000289008 0.000349205 0.000648621 19 16 0.000600149 -0.000001823 0.000201824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648621 RMS 0.000175163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031127632 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.37718 # 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 -2.977681 -1.067526 -0.193070 2 6 0 -1.695756 -1.558044 0.063679 3 6 0 -0.634054 -0.667820 0.287783 4 6 0 -0.871435 0.721247 0.249218 5 6 0 -2.158474 1.204574 -0.012539 6 6 0 -3.210767 0.311705 -0.230276 7 1 0 0.989286 -1.037837 1.641354 8 1 0 -3.799089 -1.761873 -0.365902 9 1 0 -1.522168 -2.631975 0.092861 10 6 0 0.734724 -1.162179 0.567300 11 6 0 0.294559 1.651197 0.433421 12 1 0 -2.340559 2.277976 -0.051424 13 1 0 -4.211377 0.689480 -0.433010 14 1 0 0.072946 2.699006 0.146581 15 1 0 0.689479 1.636209 1.467104 16 1 0 0.851133 -2.244611 0.377334 17 8 0 1.332050 1.285706 -0.483765 18 8 0 3.191185 -0.295025 0.352820 19 16 0 1.977374 -0.271085 -0.462563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396374 0.000000 3 C 2.425608 1.403543 0.000000 4 C 2.798500 2.430864 1.409733 0.000000 5 C 2.422010 2.802138 2.433087 1.399496 0.000000 6 C 1.399283 2.424383 2.804872 2.422831 1.397120 7 H 4.370677 3.157392 2.145763 2.914568 4.203827 8 H 1.089357 2.156408 3.411994 3.887854 3.408267 9 H 2.155870 1.088261 2.164404 3.419357 3.890386 10 C 3.790656 2.513479 1.481915 2.495640 3.782635 11 C 4.300174 3.794376 2.502273 1.502757 2.532928 12 H 3.408573 3.891538 3.421248 2.161507 1.089431 13 H 2.160243 3.409753 3.893462 3.409054 2.157898 14 H 4.858853 4.610602 3.443153 2.194064 2.690331 15 H 4.849168 4.226370 2.907076 2.181022 3.238285 16 H 4.046073 2.656388 2.167964 3.432196 4.594193 17 O 4.918942 4.189775 2.876998 2.389817 3.523123 18 O 6.240967 5.055790 3.843912 4.189085 5.567867 19 S 5.025884 3.927477 2.745901 3.099527 4.414219 6 7 8 9 10 6 C 0.000000 7 H 4.792151 0.000000 8 H 2.159686 5.242312 0.000000 9 H 3.408964 3.353581 2.480305 0.000000 10 C 4.286650 1.110790 4.667543 2.734768 0.000000 11 C 3.810780 3.028638 5.389426 4.664980 2.850746 12 H 2.157654 4.994796 4.306574 4.979779 4.655626 13 H 1.088593 5.859480 2.486688 4.305862 5.375238 14 H 4.077253 4.127714 5.929142 5.564766 3.940013 15 H 4.455034 2.696437 5.920651 4.999732 2.939842 16 H 4.837662 1.753036 4.733920 2.421473 1.105123 17 O 4.652969 3.167408 5.969105 4.881320 2.730142 18 O 6.457021 2.657151 7.178589 5.267315 2.613840 19 S 5.225936 2.447590 5.966516 4.257827 1.843595 11 12 13 14 15 11 C 0.000000 12 H 2.751686 0.000000 13 H 4.688183 2.483724 0.000000 14 H 1.108735 2.457942 4.767550 0.000000 15 H 1.106656 3.449482 5.340891 1.803727 0.000000 16 H 3.935764 5.551984 5.907161 5.009807 4.034166 17 O 1.432202 3.828782 5.575629 1.995018 2.083661 18 O 3.490662 6.114241 7.508975 4.327837 3.351094 19 S 2.707364 5.031033 6.262922 3.580411 3.003342 16 17 18 19 16 H 0.000000 17 O 3.665503 0.000000 18 O 3.045871 2.579723 0.000000 19 S 2.422529 1.685376 1.462450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000471 0.6943090 0.5709699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591789698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000126 -0.000158 -0.000261 Rot= 1.000000 -0.000227 -0.000112 0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785153046136E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.21D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074079 0.000057899 0.000127794 2 6 -0.000089345 0.000021426 -0.000134749 3 6 -0.000007330 -0.000034445 -0.000200496 4 6 -0.000005756 -0.000027974 -0.000074319 5 6 0.000001252 0.000002727 0.000191157 6 6 -0.000070619 0.000055712 0.000297886 7 1 -0.000012666 -0.000041009 -0.000055804 8 1 -0.000006639 0.000008257 0.000017125 9 1 -0.000011579 0.000007296 -0.000022643 10 6 0.000007790 -0.000158156 -0.000315888 11 6 0.000044789 -0.000051416 -0.000209068 12 1 0.000004711 -0.000004413 0.000026810 13 1 0.000008351 0.000001304 0.000046598 14 1 0.000003495 -0.000005640 -0.000019806 15 1 0.000010485 -0.000000498 -0.000023795 16 1 -0.000007410 0.000023848 -0.000048243 17 8 -0.000053173 -0.000173186 -0.000380327 18 8 -0.000288667 0.000317838 0.000577781 19 16 0.000546391 0.000000429 0.000199989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577781 RMS 0.000159685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034796328 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.64649 # 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 -2.981324 -1.065446 -0.188283 2 6 0 -1.698227 -1.557732 0.058732 3 6 0 -0.634218 -0.669310 0.279991 4 6 0 -0.870656 0.719960 0.246511 5 6 0 -2.159067 1.205173 -0.005383 6 6 0 -3.213640 0.314100 -0.218874 7 1 0 0.986552 -1.055331 1.630810 8 1 0 -3.804320 -1.758563 -0.358427 9 1 0 -1.525436 -2.631920 0.083049 10 6 0 0.734089 -1.167970 0.554755 11 6 0 0.296373 1.649545 0.425480 12 1 0 -2.340381 2.278866 -0.039656 13 1 0 -4.215313 0.693388 -0.413304 14 1 0 0.074351 2.696913 0.137395 15 1 0 0.694691 1.636309 1.457881 16 1 0 0.848360 -2.248703 0.353700 17 8 0 1.330290 1.281247 -0.494766 18 8 0 3.186361 -0.286016 0.371696 19 16 0 1.983942 -0.271061 -0.461040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396316 0.000000 3 C 2.425925 1.403697 0.000000 4 C 2.798507 2.430641 1.409643 0.000000 5 C 2.421832 2.801807 2.433164 1.399602 0.000000 6 C 1.399305 2.424314 2.805242 2.422990 1.397037 7 H 4.365002 3.151488 2.144906 2.918418 4.204988 8 H 1.089349 2.156381 3.412271 3.887854 3.408112 9 H 2.155706 1.088268 2.164461 3.419145 3.890062 10 C 3.790371 2.512791 1.482033 2.496899 3.783638 11 C 4.300137 3.794675 2.502849 1.502703 2.532251 12 H 3.408419 3.891211 3.421243 2.161520 1.089434 13 H 2.160292 3.409704 3.893822 3.409222 2.157886 14 H 4.857835 4.609796 3.442943 2.193920 2.689578 15 H 4.849992 4.229133 2.910206 2.181152 3.235886 16 H 4.044789 2.655099 2.167476 3.432122 4.593780 17 O 4.918426 4.187849 2.874754 2.389288 3.524329 18 O 6.241910 5.057115 3.840853 4.181752 5.562323 19 S 5.035803 3.934978 2.749998 3.103462 4.421698 6 7 8 9 10 6 C 0.000000 7 H 4.789393 0.000000 8 H 2.159702 5.234888 0.000000 9 H 3.408845 3.345337 2.480113 0.000000 10 C 4.287144 1.110999 4.666890 2.733333 0.000000 11 C 3.810354 3.040645 5.389378 4.665532 2.854243 12 H 2.157546 4.997580 4.306456 4.979458 4.656863 13 H 1.088582 5.856264 2.486764 4.305749 5.375721 14 H 4.076224 4.140257 5.928001 5.564057 3.942939 15 H 4.453627 2.712934 5.921590 5.003688 2.946382 16 H 4.836905 1.753353 4.732313 2.419714 1.105199 17 O 4.653900 3.177393 5.968522 4.878721 2.730497 18 O 6.455148 2.648844 7.181302 5.271397 2.612469 19 S 5.236021 2.446569 5.977220 4.264436 1.843479 11 12 13 14 15 11 C 0.000000 12 H 2.750430 0.000000 13 H 4.687548 2.483691 0.000000 14 H 1.108722 2.457039 4.766403 0.000000 15 H 1.106655 3.444874 5.338405 1.803715 0.000000 16 H 3.937789 5.551727 5.906351 5.010488 4.041800 17 O 1.432299 3.830952 5.577269 1.995275 2.083960 18 O 3.478695 6.106776 7.507346 4.317102 3.329197 19 S 2.706018 5.037803 6.274010 3.579599 2.997080 16 17 18 19 16 H 0.000000 17 O 3.662335 0.000000 18 O 3.052658 2.579161 0.000000 19 S 2.421655 1.684654 1.462698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4039285 0.6935647 0.5704603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581883176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785946235418E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062399 0.000051549 0.000117859 2 6 -0.000082370 0.000020849 -0.000120012 3 6 -0.000005770 -0.000031003 -0.000180993 4 6 -0.000006185 -0.000024834 -0.000069512 5 6 0.000006151 -0.000000190 0.000171359 6 6 -0.000059302 0.000048404 0.000269462 7 1 -0.000012333 -0.000037774 -0.000055695 8 1 -0.000005237 0.000007471 0.000015849 9 1 -0.000010896 0.000007256 -0.000020212 10 6 0.000010131 -0.000145139 -0.000287422 11 6 0.000039766 -0.000045629 -0.000191182 12 1 0.000005029 -0.000004698 0.000024035 13 1 0.000009709 0.000000296 0.000042325 14 1 0.000003097 -0.000005280 -0.000018451 15 1 0.000009045 0.000000023 -0.000021723 16 1 -0.000006823 0.000026607 -0.000043562 17 8 -0.000040564 -0.000156363 -0.000337503 18 8 -0.000285428 0.000285722 0.000508165 19 16 0.000494380 0.000002734 0.000197214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508165 RMS 0.000144460 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039297119 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 12.91579 # 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 -2.984885 -1.063401 -0.183387 2 6 0 -1.700677 -1.557420 0.053869 3 6 0 -0.634354 -0.670795 0.272169 4 6 0 -0.869805 0.718662 0.243710 5 6 0 -2.159531 1.205724 0.001707 6 6 0 -3.216367 0.316437 -0.207444 7 1 0 0.983809 -1.073167 1.619986 8 1 0 -3.809464 -1.755296 -0.350765 9 1 0 -1.528725 -2.631848 0.073382 10 6 0 0.733470 -1.173807 0.542034 11 6 0 0.298179 1.647957 0.417435 12 1 0 -2.340038 2.279693 -0.028002 13 1 0 -4.219044 0.697212 -0.393559 14 1 0 0.075709 2.694826 0.127928 15 1 0 0.699729 1.636648 1.448614 16 1 0 0.845591 -2.252664 0.329599 17 8 0 1.328724 1.276835 -0.505595 18 8 0 3.181138 -0.277035 0.390484 19 16 0 1.990423 -0.270994 -0.459439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396257 0.000000 3 C 2.426245 1.403852 0.000000 4 C 2.798521 2.430418 1.409553 0.000000 5 C 2.421651 2.801469 2.433236 1.399709 0.000000 6 C 1.399327 2.424240 2.805610 2.423155 1.396953 7 H 4.359218 3.145423 2.144054 2.922443 4.206276 8 H 1.089342 2.156355 3.412552 3.887861 3.407955 9 H 2.155541 1.088276 2.164519 3.418933 3.889731 10 C 3.790064 2.512077 1.482157 2.498184 3.784649 11 C 4.300111 3.795002 2.503464 1.502650 2.531549 12 H 3.408261 3.890876 3.421233 2.161534 1.089438 13 H 2.160342 3.409652 3.894180 3.409395 2.157873 14 H 4.856791 4.608972 3.442732 2.193770 2.688802 15 H 4.850780 4.231941 2.913434 2.181268 3.233357 16 H 4.043519 2.653841 2.166989 3.432016 4.593333 17 O 4.918104 4.186081 2.872605 2.388837 3.525668 18 O 6.242398 5.058143 3.837580 4.174098 5.556299 19 S 5.045572 3.942409 2.754005 3.107208 4.428935 6 7 8 9 10 6 C 0.000000 7 H 4.786646 0.000000 8 H 2.159719 5.227296 0.000000 9 H 3.408722 3.336809 2.479922 0.000000 10 C 4.287628 1.111206 4.666205 2.731857 0.000000 11 C 3.809916 3.052987 5.389341 4.666120 2.857858 12 H 2.157435 5.000549 4.306336 4.979130 4.658116 13 H 1.088572 5.853058 2.486842 4.305634 5.376191 14 H 4.075166 4.153150 5.926829 5.563330 3.945941 15 H 4.452111 2.730049 5.922488 5.007726 2.953249 16 H 4.836135 1.753685 4.730730 2.418016 1.105274 17 O 4.655009 3.187409 5.968146 4.876272 2.730842 18 O 6.452735 2.640786 7.183538 5.275272 2.611177 19 S 5.245878 2.445560 5.987792 4.271057 1.843353 11 12 13 14 15 11 C 0.000000 12 H 2.749126 0.000000 13 H 4.686890 2.483655 0.000000 14 H 1.108712 2.456111 4.765219 0.000000 15 H 1.106661 3.440070 5.335772 1.803705 0.000000 16 H 3.939824 5.551429 5.905527 5.011092 4.049717 17 O 1.432389 3.833227 5.579090 1.995519 2.084234 18 O 3.466665 6.098800 7.505103 4.306342 3.307448 19 S 2.704620 5.044306 6.284842 3.578717 2.990928 16 17 18 19 16 H 0.000000 17 O 3.659007 0.000000 18 O 3.059672 2.578548 0.000000 19 S 2.420792 1.683969 1.462945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4075091 0.6928679 0.5699900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582675146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786658116232E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-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 -0.000051306 0.000045233 0.000108010 2 6 -0.000075601 0.000020262 -0.000105440 3 6 -0.000004377 -0.000027711 -0.000161673 4 6 -0.000007020 -0.000021673 -0.000064591 5 6 0.000010267 -0.000002910 0.000151646 6 6 -0.000048849 0.000041467 0.000241159 7 1 -0.000012021 -0.000034453 -0.000055722 8 1 -0.000003864 0.000006705 0.000014600 9 1 -0.000010206 0.000007173 -0.000017799 10 6 0.000012383 -0.000132109 -0.000258860 11 6 0.000034677 -0.000040064 -0.000172927 12 1 0.000005256 -0.000004924 0.000021269 13 1 0.000010953 -0.000000652 0.000038068 14 1 0.000002708 -0.000004935 -0.000016986 15 1 0.000007653 0.000000450 -0.000019634 16 1 -0.000006252 0.000029501 -0.000038751 17 8 -0.000029017 -0.000139475 -0.000295859 18 8 -0.000279453 0.000253299 0.000439943 19 16 0.000444068 0.000004817 0.000193548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444068 RMS 0.000129550 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 = 0.000000034 at pt 19 Maximum DWI gradient std dev = 0.044902339 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.18510 # 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 -2.988365 -1.061395 -0.178365 2 6 0 -1.703107 -1.557110 0.049108 3 6 0 -0.634463 -0.672275 0.264314 4 6 0 -0.868885 0.717355 0.240803 5 6 0 -2.159867 1.206226 0.008715 6 6 0 -3.218950 0.318711 -0.195990 7 1 0 0.981058 -1.091364 1.608856 8 1 0 -3.814524 -1.752079 -0.342881 9 1 0 -1.532034 -2.631762 0.063891 10 6 0 0.732866 -1.179685 0.529117 11 6 0 0.299971 1.646435 0.409293 12 1 0 -2.339532 2.280455 -0.016495 13 1 0 -4.222570 0.700945 -0.373784 14 1 0 0.077012 2.692749 0.118185 15 1 0 0.704575 1.637229 1.439311 16 1 0 0.842827 -2.256476 0.305000 17 8 0 1.327360 1.272488 -0.516239 18 8 0 3.175517 -0.268111 0.409182 19 16 0 1.996819 -0.270876 -0.457761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396197 0.000000 3 C 2.426568 1.404010 0.000000 4 C 2.798544 2.430198 1.409460 0.000000 5 C 2.421469 2.801122 2.433301 1.399819 0.000000 6 C 1.399347 2.424162 2.805977 2.423326 1.396869 7 H 4.353318 3.139184 2.143208 2.926657 4.207705 8 H 1.089335 2.156329 3.412836 3.887876 3.407797 9 H 2.155375 1.088284 2.164576 3.418720 3.889392 10 C 3.789734 2.511338 1.482287 2.499498 3.785669 11 C 4.300098 3.795360 2.504118 1.502599 2.530820 12 H 3.408100 3.890533 3.421218 2.161548 1.089442 13 H 2.160391 3.409596 3.894536 3.409573 2.157859 14 H 4.855726 4.608134 3.442520 2.193614 2.688004 15 H 4.851521 4.234784 2.916754 2.181368 3.230696 16 H 4.042263 2.652616 2.166502 3.431872 4.592848 17 O 4.917993 4.184491 2.870561 2.388468 3.527141 18 O 6.242432 5.058867 3.834095 4.166135 5.549807 19 S 5.055200 3.949780 2.757927 3.110764 4.435929 6 7 8 9 10 6 C 0.000000 7 H 4.783916 0.000000 8 H 2.159736 5.219524 0.000000 9 H 3.408595 3.327969 2.479732 0.000000 10 C 4.288103 1.111412 4.665488 2.730336 0.000000 11 C 3.809466 3.065677 5.389317 4.666746 2.861593 12 H 2.157321 5.003724 4.306213 4.978795 4.659388 13 H 1.088561 5.849870 2.486923 4.305517 5.376648 14 H 4.074080 4.166403 5.925634 5.562589 3.949020 15 H 4.450477 2.747801 5.923333 5.011835 2.960449 16 H 4.835350 1.754034 4.729174 2.416389 1.105349 17 O 4.656306 3.197460 5.968001 4.873998 2.731180 18 O 6.449791 2.632986 7.185293 5.278930 2.609961 19 S 5.255510 2.444561 5.998239 4.277699 1.843215 11 12 13 14 15 11 C 0.000000 12 H 2.747773 0.000000 13 H 4.686207 2.483614 0.000000 14 H 1.108705 2.455160 4.764003 0.000000 15 H 1.106673 3.435068 5.332982 1.803699 0.000000 16 H 3.941863 5.551082 5.904687 5.011606 4.057920 17 O 1.432471 3.835602 5.581100 1.995747 2.084484 18 O 3.454598 6.090333 7.502252 4.295591 3.285885 19 S 2.703175 5.050539 6.295418 3.577771 2.984903 16 17 18 19 16 H 0.000000 17 O 3.655515 0.000000 18 O 3.066902 2.577892 0.000000 19 S 2.419940 1.683320 1.463190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107822 0.6922177 0.5695571 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592691178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 -0.000114 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787289824042E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.98D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.11D-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 -0.000040745 0.000039013 0.000098059 2 6 -0.000069008 0.000019676 -0.000091217 3 6 -0.000003114 -0.000024555 -0.000142519 4 6 -0.000008201 -0.000018514 -0.000059413 5 6 0.000013614 -0.000005396 0.000132261 6 6 -0.000039223 0.000034949 0.000213081 7 1 -0.000011729 -0.000031033 -0.000055868 8 1 -0.000002519 0.000005964 0.000013340 9 1 -0.000009508 0.000007051 -0.000015443 10 6 0.000014541 -0.000119109 -0.000230115 11 6 0.000029616 -0.000034766 -0.000154392 12 1 0.000005396 -0.000005094 0.000018547 13 1 0.000012080 -0.000001534 0.000033840 14 1 0.000002340 -0.000004610 -0.000015423 15 1 0.000006328 0.000000785 -0.000017552 16 1 -0.000005699 0.000032514 -0.000033789 17 8 -0.000018713 -0.000122792 -0.000255719 18 8 -0.000270889 0.000220990 0.000373300 19 16 0.000395433 0.000006460 0.000189023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395433 RMS 0.000115026 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.052001035 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.45441 # 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 -2.991766 -1.059433 -0.173203 2 6 0 -1.705516 -1.556804 0.044462 3 6 0 -0.634546 -0.673748 0.256425 4 6 0 -0.867899 0.716040 0.237785 5 6 0 -2.160079 1.206678 0.015626 6 6 0 -3.221390 0.320920 -0.184519 7 1 0 0.978301 -1.109934 1.597397 8 1 0 -3.819501 -1.748919 -0.334747 9 1 0 -1.535362 -2.631665 0.054601 10 6 0 0.732278 -1.185602 0.515992 11 6 0 0.301743 1.644984 0.401057 12 1 0 -2.338867 2.281153 -0.005159 13 1 0 -4.225891 0.704584 -0.353991 14 1 0 0.078253 2.690685 0.108174 15 1 0 0.709215 1.638054 1.429982 16 1 0 0.840068 -2.260122 0.279872 17 8 0 1.326205 1.268217 -0.526687 18 8 0 3.169503 -0.259266 0.427786 19 16 0 2.003133 -0.270703 -0.456005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396136 0.000000 3 C 2.426894 1.404170 0.000000 4 C 2.798575 2.429978 1.409366 0.000000 5 C 2.421284 2.800766 2.433359 1.399931 0.000000 6 C 1.399368 2.424078 2.806342 2.423505 1.396784 7 H 4.347298 3.132758 2.142368 2.931072 4.209289 8 H 1.089327 2.156302 3.413124 3.887900 3.407638 9 H 2.155208 1.088293 2.164634 3.418507 3.889044 10 C 3.789381 2.510572 1.482423 2.500842 3.786700 11 C 4.300099 3.795747 2.504811 1.502551 2.530067 12 H 3.407936 3.890182 3.421196 2.161562 1.089447 13 H 2.160441 3.409535 3.894890 3.409757 2.157846 14 H 4.854644 4.607283 3.442306 2.193451 2.687186 15 H 4.852205 4.237654 2.920164 2.181452 3.227899 16 H 4.041024 2.651428 2.166014 3.431685 4.592320 17 O 4.918107 4.183096 2.868630 2.388182 3.528748 18 O 6.242010 5.059283 3.830398 4.157877 5.542861 19 S 5.064690 3.957095 2.761766 3.114134 4.442681 6 7 8 9 10 6 C 0.000000 7 H 4.781211 0.000000 8 H 2.159755 5.211563 0.000000 9 H 3.408465 3.318793 2.479541 0.000000 10 C 4.288568 1.111616 4.664737 2.728767 0.000000 11 C 3.809004 3.078723 5.389308 4.667410 2.865448 12 H 2.157204 5.007121 4.306087 4.978451 4.660679 13 H 1.088550 5.846709 2.487006 4.305398 5.377092 14 H 4.072972 4.180021 5.924420 5.561837 3.952173 15 H 4.448720 2.766202 5.924114 5.016004 2.967986 16 H 4.834550 1.754398 4.727649 2.414841 1.105424 17 O 4.657797 3.207550 5.968102 4.871914 2.731512 18 O 6.446320 2.625451 7.186563 5.282357 2.608820 19 S 5.264918 2.443574 6.008568 4.284368 1.843066 11 12 13 14 15 11 C 0.000000 12 H 2.746370 0.000000 13 H 4.685502 2.483569 0.000000 14 H 1.108701 2.454186 4.762757 0.000000 15 H 1.106692 3.429871 5.330029 1.803696 0.000000 16 H 3.943898 5.550680 5.903829 5.012019 4.066405 17 O 1.432545 3.838071 5.583304 1.995958 2.084708 18 O 3.442518 6.081391 7.498802 4.284879 3.264542 19 S 2.701691 5.056500 6.305738 3.576769 2.979013 16 17 18 19 16 H 0.000000 17 O 3.651855 0.000000 18 O 3.074340 2.577202 0.000000 19 S 2.419096 1.682706 1.463433 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137414 0.6916131 0.5691602 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610795510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000118 -0.000164 -0.000296 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787842735829E-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=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.21D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030709 0.000032961 0.000087864 2 6 -0.000062554 0.000019103 -0.000077509 3 6 -0.000001966 -0.000021551 -0.000123540 4 6 -0.000009682 -0.000015357 -0.000053907 5 6 0.000016238 -0.000007625 0.000113421 6 6 -0.000030410 0.000028869 0.000185339 7 1 -0.000011455 -0.000027507 -0.000056116 8 1 -0.000001206 0.000005256 0.000012047 9 1 -0.000008797 0.000006898 -0.000013169 10 6 0.000016601 -0.000106196 -0.000201144 11 6 0.000024664 -0.000029771 -0.000135688 12 1 0.000005452 -0.000005211 0.000015903 13 1 0.000013087 -0.000002347 0.000029659 14 1 0.000002000 -0.000004308 -0.000013773 15 1 0.000005086 0.000001027 -0.000015502 16 1 -0.000005165 0.000035627 -0.000028663 17 8 -0.000009775 -0.000106548 -0.000217320 18 8 -0.000259905 0.000189174 0.000308421 19 16 0.000348496 0.000007508 0.000183679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348496 RMS 0.000100966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061173406 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.72371 # 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 -2.995085 -1.057519 -0.167890 2 6 0 -1.707904 -1.556504 0.039946 3 6 0 -0.634603 -0.675211 0.248504 4 6 0 -0.866851 0.714719 0.234652 5 6 0 -2.160169 1.207080 0.022429 6 6 0 -3.223687 0.323061 -0.173037 7 1 0 0.975541 -1.128886 1.585586 8 1 0 -3.824391 -1.745822 -0.326345 9 1 0 -1.538706 -2.631558 0.045538 10 6 0 0.731706 -1.191552 0.502647 11 6 0 0.303491 1.643608 0.392730 12 1 0 -2.338049 2.281787 0.005984 13 1 0 -4.229009 0.708124 -0.334195 14 1 0 0.079424 2.688637 0.097901 15 1 0 0.713641 1.639125 1.420632 16 1 0 0.837313 -2.263582 0.254196 17 8 0 1.325261 1.264035 -0.536935 18 8 0 3.163099 -0.250524 0.446294 19 16 0 2.009363 -0.270471 -0.454171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396072 0.000000 3 C 2.427224 1.404332 0.000000 4 C 2.798616 2.429761 1.409268 0.000000 5 C 2.421097 2.800401 2.433409 1.400046 0.000000 6 C 1.399388 2.423989 2.806706 2.423692 1.396698 7 H 4.341157 3.126138 2.141535 2.935696 4.211042 8 H 1.089320 2.156276 3.413415 3.887933 3.407478 9 H 2.155039 1.088302 2.164692 3.418293 3.888688 10 C 3.789005 2.509777 1.482565 2.502214 3.787741 11 C 4.300115 3.796167 2.505543 1.502505 2.529288 12 H 3.407770 3.889822 3.421166 2.161577 1.089453 13 H 2.160491 3.409471 3.895242 3.409947 2.157831 14 H 4.853549 4.606422 3.442091 2.193283 2.686352 15 H 4.852828 4.240545 2.923662 2.181520 3.224968 16 H 4.039804 2.650281 2.165523 3.431448 4.591743 17 O 4.918455 4.181904 2.866820 2.387980 3.530489 18 O 6.241129 5.059384 3.826489 4.149335 5.535472 19 S 5.074042 3.964354 2.765524 3.117320 4.449191 6 7 8 9 10 6 C 0.000000 7 H 4.778537 0.000000 8 H 2.159775 5.203406 0.000000 9 H 3.408330 3.309261 2.479351 0.000000 10 C 4.289025 1.111818 4.663954 2.727148 0.000000 11 C 3.808532 3.092132 5.389315 4.668113 2.869422 12 H 2.157084 5.010759 4.305960 4.978100 4.661990 13 H 1.088539 5.843586 2.487093 4.305277 5.377524 14 H 4.071842 4.194010 5.923190 5.561076 3.955396 15 H 4.446836 2.785262 5.924823 5.020228 2.975862 16 H 4.833732 1.754777 4.726159 2.413381 1.105500 17 O 4.659483 3.217681 5.968459 4.870034 2.731839 18 O 6.442329 2.618189 7.187343 5.285536 2.607753 19 S 5.274100 2.442596 6.018777 4.291065 1.842905 11 12 13 14 15 11 C 0.000000 12 H 2.744918 0.000000 13 H 4.684774 2.483519 0.000000 14 H 1.108700 2.453192 4.761484 0.000000 15 H 1.106718 3.424478 5.326910 1.803698 0.000000 16 H 3.945921 5.550217 5.902953 5.012315 4.075168 17 O 1.432609 3.840627 5.585701 1.996151 2.084908 18 O 3.430446 6.071992 7.494760 4.274236 3.243447 19 S 2.700174 5.062188 6.315800 3.575720 2.973271 16 17 18 19 16 H 0.000000 17 O 3.648022 0.000000 18 O 3.081977 2.576485 0.000000 19 S 2.418259 1.682128 1.463674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163806 0.6910538 0.5687985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0636159349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_IRC_PM6.chk" B after Tr= -0.000116 -0.000166 -0.000306 Rot= 1.000000 -0.000226 -0.000116 0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788318467177E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.83D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.82D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.31D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021206 0.000027143 0.000077349 2 6 -0.000056229 0.000018551 -0.000064456 3 6 -0.000000919 -0.000018719 -0.000104784 4 6 -0.000011412 -0.000012215 -0.000048035 5 6 0.000018180 -0.000009581 0.000095302 6 6 -0.000022394 0.000023238 0.000158051 7 1 -0.000011200 -0.000023871 -0.000056449 8 1 0.000000071 0.000004585 0.000010704 9 1 -0.000008079 0.000006719 -0.000010999 10 6 0.000018557 -0.000093440 -0.000171955 11 6 0.000019887 -0.000025118 -0.000116922 12 1 0.000005430 -0.000005280 0.000013362 13 1 0.000013970 -0.000003087 0.000025544 14 1 0.000001693 -0.000004034 -0.000012050 15 1 0.000003935 0.000001175 -0.000013503 16 1 -0.000004651 0.000038818 -0.000023366 17 8 -0.000002267 -0.000090932 -0.000180846 18 8 -0.000246676 0.000158191 0.000245486 19 16 0.000303311 0.000007855 0.000177565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303311 RMS 0.000087469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073320463 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 13.99302 # 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 -2.998320 -1.055656 -0.162421 2 6 0 -1.710268 -1.556211 0.035570 3 6 0 -0.634634 -0.676662 0.240554 4 6 0 -0.865742 0.713396 0.231403 5 6 0 -2.160140 1.207432 0.029115 6 6 0 -3.225840 0.325132 -0.161550 7 1 0 0.972782 -1.148225 1.573403 8 1 0 -3.829189 -1.742794 -0.317662 9 1 0 -1.542060 -2.631444 0.036721 10 6 0 0.731151 -1.197528 0.489075 11 6 0 0.305209 1.642310 0.384319 12 1 0 -2.337081 2.282358 0.016917 13 1 0 -4.231921 0.711562 -0.314410 14 1 0 0.080521 2.686609 0.087373 15 1 0 0.717845 1.640443 1.411269 16 1 0 0.834563 -2.266836 0.227955 17 8 0 1.324528 1.259952 -0.546978 18 8 0 3.156308 -0.241903 0.464701 19 16 0 2.015509 -0.270179 -0.452258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427558 1.404497 0.000000 4 C 2.798666 2.429545 1.409168 0.000000 5 C 2.420909 2.800026 2.433451 1.400164 0.000000 6 C 1.399408 2.423895 2.807067 2.423886 1.396611 7 H 4.334894 3.119317 2.140711 2.940538 4.212973 8 H 1.089312 2.156250 3.413711 3.887976 3.407317 9 H 2.154868 1.088312 2.164751 3.418079 3.888323 10 C 3.788605 2.508953 1.482712 2.503616 3.788794 11 C 4.300146 3.796618 2.506313 1.502462 2.528485 12 H 3.407600 3.889453 3.421130 2.161592 1.089459 13 H 2.160540 3.409401 3.895591 3.410143 2.157817 14 H 4.852443 4.605553 3.441874 2.193109 2.685502 15 H 4.853384 4.243451 2.927242 2.181570 3.221901 16 H 4.038606 2.649182 2.165030 3.431156 4.591114 17 O 4.919039 4.180923 2.865134 2.387862 3.532359 18 O 6.239786 5.059162 3.822368 4.140521 5.527651 19 S 5.083253 3.971557 2.769201 3.120324 4.455457 6 7 8 9 10 6 C 0.000000 7 H 4.775905 0.000000 8 H 2.159796 5.195052 0.000000 9 H 3.408192 3.299358 2.479162 0.000000 10 C 4.289474 1.112018 4.663136 2.725478 0.000000 11 C 3.808050 3.105907 5.389337 4.668855 2.873514 12 H 2.156960 5.014652 4.305831 4.977740 4.663323 13 H 1.088528 5.840512 2.487182 4.305153 5.377946 14 H 4.070695 4.208368 5.921950 5.560308 3.958687 15 H 4.444824 2.804986 5.925455 5.024498 2.984075 16 H 4.832896 1.755171 4.724711 2.412021 1.105575 17 O 4.661362 3.227856 5.969076 4.868367 2.732162 18 O 6.437821 2.611212 7.187624 5.288454 2.606761 19 S 5.283053 2.441628 6.028864 4.297787 1.842732 11 12 13 14 15 11 C 0.000000 12 H 2.743418 0.000000 13 H 4.684023 2.483465 0.000000 14 H 1.108702 2.452178 4.760188 0.000000 15 H 1.106751 3.418895 5.323624 1.803703 0.000000 16 H 3.947922 5.549687 5.902057 5.012480 4.084199 17 O 1.432663 3.843263 5.588287 1.996323 2.085083 18 O 3.418403 6.062155 7.490130 4.263686 3.222626 19 S 2.698629 5.067603 6.325599 3.574629 2.967683 16 17 18 19 16 H 0.000000 17 O 3.644012 0.000000 18 O 3.089807 2.575748 0.000000 19 S 2.417430 1.681584 1.463911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186942 0.6905397 0.5684714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0668216813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\TS_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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788718866139E-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=9.85D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-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=9.25D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.01D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012246 0.000021604 0.000066489 2 6 -0.000050051 0.000018027 -0.000052176 3 6 0.000000036 -0.000016065 -0.000086292 4 6 -0.000013340 -0.000009115 -0.000041793 5 6 0.000019486 -0.000011259 0.000078030 6 6 -0.000015176 0.000018073 0.000131329 7 1 -0.000010969 -0.000020124 -0.000056852 8 1 0.000001305 0.000003957 0.000009296 9 1 -0.000007353 0.000006519 -0.000008957 10 6 0.000020421 -0.000080899 -0.000142608 11 6 0.000015344 -0.000020842 -0.000098219 12 1 0.000005340 -0.000005306 0.000010936 13 1 0.000014731 -0.000003754 0.000021538 14 1 0.000001424 -0.000003790 -0.000010265 15 1 0.000002879 0.000001229 -0.000011569 16 1 -0.000004155 0.000042065 -0.000017895 17 8 0.000003810 -0.000076134 -0.000146411 18 8 -0.000231363 0.000128331 0.000184702 19 16 0.000259878 0.000007483 0.000170719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259878 RMS 0.000074657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089920982 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26931 NET REACTION COORDINATE UP TO THIS POINT = 14.26233 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001349 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.07514 -14.26233 2 -0.07510 -13.99302 3 -0.07506 -13.72371 4 -0.07500 -13.45441 5 -0.07494 -13.18510 6 -0.07487 -12.91579 7 -0.07479 -12.64649 8 -0.07470 -12.37718 9 -0.07460 -12.10787 10 -0.07450 -11.83857 11 -0.07439 -11.56926 12 -0.07427 -11.29995 13 -0.07414 -11.03065 14 -0.07400 -10.76135 15 -0.07385 -10.49205 16 -0.07370 -10.22276 17 -0.07354 -9.95347 18 -0.07336 -9.68419 19 -0.07318 -9.41492 20 -0.07299 -9.14565 21 -0.07279 -8.87640 22 -0.07257 -8.60715 23 -0.07234 -8.33792 24 -0.07210 -8.06870 25 -0.07184 -7.79949 26 -0.07156 -7.53032 27 -0.07126 -7.26120 28 -0.07093 -6.99216 29 -0.07056 -6.72321 30 -0.07015 -6.45434 31 -0.06968 -6.18549 32 -0.06912 -5.91660 33 -0.06846 -5.64765 34 -0.06768 -5.37870 35 -0.06675 -5.10985 36 -0.06564 -4.84125 37 -0.06428 -4.57297 38 -0.06255 -4.30471 39 -0.06032 -4.03651 40 -0.05744 -3.76841 41 -0.05369 -3.49991 42 -0.04901 -3.23096 43 -0.04350 -2.96179 44 -0.03737 -2.69255 45 -0.03093 -2.42327 46 -0.02449 -2.15399 47 -0.01837 -1.88471 48 -0.01289 -1.61542 49 -0.00831 -1.34614 50 -0.00480 -1.07687 51 -0.00238 -0.80762 52 -0.00092 -0.53839 53 -0.00020 -0.26922 54 0.00000 0.00000 55 -0.00014 0.26922 56 -0.00050 0.53843 57 -0.00098 0.80768 58 -0.00151 1.07694 59 -0.00207 1.34621 60 -0.00262 1.61548 61 -0.00315 1.88475 62 -0.00365 2.15403 63 -0.00411 2.42330 64 -0.00454 2.69259 65 -0.00494 2.96187 66 -0.00531 3.23116 67 -0.00564 3.50045 68 -0.00595 3.76974 69 -0.00623 4.03904 70 -0.00649 4.30834 71 -0.00673 4.57764 72 -0.00695 4.84694 73 -0.00716 5.11624 74 -0.00734 5.38555 75 -0.00752 5.65485 76 -0.00768 5.92416 77 -0.00784 6.19347 78 -0.00798 6.46277 79 -0.00811 6.73208 80 -0.00823 7.00139 81 -0.00835 7.27070 82 -0.00846 7.54000 83 -0.00856 7.80930 84 -0.00865 8.07860 85 -0.00874 8.34790 86 -0.00882 8.61719 87 -0.00890 8.88647 88 -0.00897 9.15576 89 -0.00904 9.42504 90 -0.00910 9.69433 91 -0.00917 9.96361 92 -0.00922 10.23290 93 -0.00928 10.50218 94 -0.00933 10.77147 95 -0.00938 11.04076 96 -0.00943 11.31005 97 -0.00948 11.57933 98 -0.00952 11.84862 99 -0.00956 12.11790 -------------------------------------------------------------------------- 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 -2.998320 -1.055656 -0.162421 2 6 0 -1.710268 -1.556211 0.035570 3 6 0 -0.634634 -0.676662 0.240554 4 6 0 -0.865742 0.713396 0.231403 5 6 0 -2.160140 1.207432 0.029115 6 6 0 -3.225840 0.325132 -0.161550 7 1 0 0.972782 -1.148225 1.573403 8 1 0 -3.829189 -1.742794 -0.317662 9 1 0 -1.542060 -2.631444 0.036721 10 6 0 0.731151 -1.197528 0.489075 11 6 0 0.305209 1.642310 0.384319 12 1 0 -2.337081 2.282358 0.016917 13 1 0 -4.231921 0.711562 -0.314410 14 1 0 0.080521 2.686609 0.087373 15 1 0 0.717845 1.640443 1.411269 16 1 0 0.834563 -2.266836 0.227955 17 8 0 1.324528 1.259952 -0.546978 18 8 0 3.156308 -0.241903 0.464701 19 16 0 2.015509 -0.270179 -0.452258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396006 0.000000 3 C 2.427558 1.404497 0.000000 4 C 2.798666 2.429545 1.409168 0.000000 5 C 2.420909 2.800026 2.433451 1.400164 0.000000 6 C 1.399408 2.423895 2.807067 2.423886 1.396611 7 H 4.334894 3.119317 2.140711 2.940538 4.212973 8 H 1.089312 2.156250 3.413711 3.887976 3.407317 9 H 2.154868 1.088312 2.164751 3.418079 3.888323 10 C 3.788605 2.508953 1.482712 2.503616 3.788794 11 C 4.300146 3.796618 2.506313 1.502462 2.528485 12 H 3.407600 3.889453 3.421130 2.161592 1.089459 13 H 2.160540 3.409401 3.895591 3.410143 2.157817 14 H 4.852443 4.605553 3.441874 2.193109 2.685502 15 H 4.853384 4.243451 2.927242 2.181570 3.221901 16 H 4.038606 2.649182 2.165030 3.431156 4.591114 17 O 4.919039 4.180923 2.865134 2.387862 3.532359 18 O 6.239786 5.059162 3.822368 4.140521 5.527651 19 S 5.083253 3.971557 2.769201 3.120324 4.455457 6 7 8 9 10 6 C 0.000000 7 H 4.775905 0.000000 8 H 2.159796 5.195052 0.000000 9 H 3.408192 3.299358 2.479162 0.000000 10 C 4.289474 1.112018 4.663136 2.725478 0.000000 11 C 3.808050 3.105907 5.389337 4.668855 2.873514 12 H 2.156960 5.014652 4.305831 4.977740 4.663323 13 H 1.088528 5.840512 2.487182 4.305153 5.377946 14 H 4.070695 4.208368 5.921950 5.560308 3.958687 15 H 4.444824 2.804986 5.925455 5.024498 2.984075 16 H 4.832896 1.755171 4.724711 2.412021 1.105575 17 O 4.661362 3.227856 5.969076 4.868367 2.732162 18 O 6.437821 2.611212 7.187624 5.288454 2.606761 19 S 5.283053 2.441628 6.028864 4.297787 1.842732 11 12 13 14 15 11 C 0.000000 12 H 2.743418 0.000000 13 H 4.684023 2.483465 0.000000 14 H 1.108702 2.452178 4.760188 0.000000 15 H 1.106751 3.418895 5.323624 1.803703 0.000000 16 H 3.947922 5.549687 5.902057 5.012480 4.084199 17 O 1.432663 3.843263 5.588287 1.996323 2.085083 18 O 3.418403 6.062155 7.490130 4.263686 3.222626 19 S 2.698629 5.067603 6.325599 3.574629 2.967683 16 17 18 19 16 H 0.000000 17 O 3.644012 0.000000 18 O 3.089807 2.575748 0.000000 19 S 2.417430 1.681584 1.463911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186942 0.6905397 0.5684714 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61064 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13330 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20429 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206679 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907008 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102339 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123440 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167081 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.792089 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846069 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018034 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 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 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845718 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.863596 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.810691 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.562138 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.699626 19 S 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 O 0.000000 19 S 4.779399 Mulliken charges: 1 1 C -0.110840 2 C -0.206679 3 C 0.092992 4 C -0.102339 5 C -0.123440 6 C -0.167081 7 H 0.207911 8 H 0.146014 9 H 0.153931 10 C -0.611403 11 C -0.018034 12 H 0.149115 13 H 0.151021 14 H 0.154282 15 H 0.136404 16 H 0.189309 17 O -0.562138 18 O -0.699626 19 S 1.220601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052747 3 C 0.092992 4 C -0.102339 5 C 0.025675 6 C -0.016060 10 C -0.214182 11 C 0.272652 17 O -0.562138 18 O -0.699626 19 S 1.220601 APT charges: 1 1 C -0.110840 2 C -0.206679 3 C 0.092992 4 C -0.102339 5 C -0.123440 6 C -0.167081 7 H 0.207911 8 H 0.146014 9 H 0.153931 10 C -0.611403 11 C -0.018034 12 H 0.149115 13 H 0.151021 14 H 0.154282 15 H 0.136404 16 H 0.189309 17 O -0.562138 18 O -0.699626 19 S 1.220601 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052747 3 C 0.092992 4 C -0.102339 5 C 0.025675 6 C -0.016060 10 C -0.214182 11 C 0.272652 17 O -0.562138 18 O -0.699626 19 S 1.220601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0449 Y= -0.9984 Z= -0.6146 Tot= 4.2114 N-N= 3.410668216813D+02 E-N=-6.103379071937D+02 KE=-3.436847796619D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.392 -5.621 95.102 11.355 -2.414 30.589 This type of calculation cannot be archived. NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 4 minutes 45.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 10:25:39 2018.