Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10836. 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 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\EXO IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.63159 -1.04438 1.10566 C 0.58463 -0.60643 0.64635 C 0.88538 0.81547 0.5138 C -0.04289 1.7657 0.85107 H 1.33702 -2.61444 0.23611 H -1.24719 -0.46882 1.78916 C 1.5656 -1.55529 0.12464 C 2.1304 1.19739 -0.14339 H 0.06657 2.80518 0.5646 C 3.01054 0.27162 -0.59293 C 2.71872 -1.13956 -0.45113 H 2.3278 2.2649 -0.24802 H 3.94752 0.55301 -1.06824 H 3.45781 -1.84891 -0.82399 S -1.98394 -0.16857 -0.60379 O -3.25497 -0.65126 -0.16753 O -1.45932 1.18651 -0.55398 H -0.86726 1.59269 1.53324 H -0.88962 -2.09559 1.1255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631592 -1.044384 1.105664 2 6 0 0.584632 -0.606426 0.646352 3 6 0 0.885379 0.815467 0.513796 4 6 0 -0.042893 1.765695 0.851066 5 1 0 1.337018 -2.614436 0.236112 6 1 0 -1.247188 -0.468824 1.789155 7 6 0 1.565604 -1.555287 0.124637 8 6 0 2.130398 1.197392 -0.143393 9 1 0 0.066566 2.805184 0.564604 10 6 0 3.010543 0.271623 -0.592928 11 6 0 2.718722 -1.139560 -0.451127 12 1 0 2.327802 2.264902 -0.248024 13 1 0 3.947520 0.553010 -1.068240 14 1 0 3.457812 -1.848906 -0.823990 15 16 0 -1.983944 -0.168568 -0.603792 16 8 0 -3.254967 -0.651263 -0.167531 17 8 0 -1.459321 1.186506 -0.553977 18 1 0 -0.867263 1.592688 1.533235 19 1 0 -0.889623 -2.095590 1.125500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371851 0.000000 3 C 2.471954 1.459383 0.000000 4 C 2.882348 2.462246 1.370538 0.000000 5 H 2.663946 2.183228 3.470637 4.633343 0.000000 6 H 1.085075 2.163446 2.797103 2.706180 3.700502 7 C 2.459900 1.461106 2.496923 3.760835 1.089254 8 C 3.770185 2.503368 1.458711 2.456646 3.911970 9 H 3.949601 3.451689 2.152210 1.083780 5.576221 10 C 4.228739 2.862137 2.457016 3.693351 3.437634 11 C 3.695573 2.458258 2.848570 4.214585 2.134634 12 H 4.641321 3.476072 2.182158 2.660339 5.002397 13 H 5.314677 3.948814 3.456650 4.591050 4.306828 14 H 4.592825 3.458443 3.937762 5.303403 2.491510 15 S 2.349074 2.890011 3.232699 3.102525 4.209097 16 O 2.942391 3.925167 4.444994 4.146884 5.010320 17 O 2.901106 2.972060 2.602965 2.077468 4.784445 18 H 2.681885 2.780407 2.171424 1.083915 4.923543 19 H 1.082593 2.149563 3.463967 3.962548 2.453190 6 7 8 9 10 6 H 0.000000 7 C 3.444245 0.000000 8 C 4.233096 2.822778 0.000000 9 H 3.734247 4.631889 2.710287 0.000000 10 C 4.934658 2.437283 1.354173 4.052877 0.000000 11 C 4.604041 1.354258 2.429438 4.860725 1.448000 12 H 4.940031 3.913268 1.090639 2.462815 2.135007 13 H 6.016132 3.397263 2.138341 4.774963 1.087670 14 H 5.556094 2.136950 3.391927 5.923622 2.179468 15 S 2.521737 3.879805 4.359544 3.796438 5.013859 16 O 2.809463 4.913301 5.693880 4.849292 6.347385 17 O 2.876697 4.138613 3.613140 2.489914 4.562698 18 H 2.111793 4.220514 3.457356 1.811196 4.615535 19 H 1.792947 2.705881 4.644819 5.024588 4.875242 11 12 13 14 15 11 C 0.000000 12 H 3.432846 0.000000 13 H 2.180726 2.495359 0.000000 14 H 1.090162 4.304890 2.463468 0.000000 15 S 4.804290 4.963819 5.993217 5.699538 0.000000 16 O 6.000318 6.299032 7.357810 6.850306 1.427872 17 O 4.783012 3.949537 5.468063 5.784879 1.453938 18 H 4.925663 3.719300 5.570524 6.008939 2.985948 19 H 4.052148 5.590374 5.935110 4.770907 2.810943 16 17 18 19 16 O 0.000000 17 O 2.598284 0.000000 18 H 3.691755 2.207254 0.000000 19 H 3.058245 3.730597 3.710814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113292 0.6908555 0.5919432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3157938100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.372778190859E-02 A.U. after 21 cycles NFock= 20 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=6.93D-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=3.16D-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 -- -1.16874 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.543456 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.795489 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.089153 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839413 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821418 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.259796 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.069776 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.221142 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.055101 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858727 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801853 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633179 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852406 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.543456 2 C 0.204511 3 C -0.142552 4 C -0.089153 5 H 0.160587 6 H 0.178582 7 C -0.259796 8 C -0.069776 9 H 0.147765 10 C -0.221142 11 C -0.055101 12 H 0.143322 13 H 0.154486 14 H 0.141273 15 S 1.198147 16 O -0.633179 17 O -0.638805 18 H 0.147594 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.188182 2 C 0.204511 3 C -0.142552 4 C 0.206207 7 C -0.099209 8 C 0.073546 10 C -0.066655 11 C 0.086172 15 S 1.198147 16 O -0.633179 17 O -0.638805 APT charges: 1 1 C -0.543456 2 C 0.204511 3 C -0.142552 4 C -0.089153 5 H 0.160587 6 H 0.178582 7 C -0.259796 8 C -0.069776 9 H 0.147765 10 C -0.221142 11 C -0.055101 12 H 0.143322 13 H 0.154486 14 H 0.141273 15 S 1.198147 16 O -0.633179 17 O -0.638805 18 H 0.147594 19 H 0.176692 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.188182 2 C 0.204511 3 C -0.142552 4 C 0.206207 7 C -0.099209 8 C 0.073546 10 C -0.066655 11 C 0.086172 15 S 1.198147 16 O -0.633179 17 O -0.638805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8204 Y= 0.5584 Z= -0.3803 Tot= 2.9002 N-N= 3.373157938100D+02 E-N=-6.031483901552D+02 KE=-3.430470954660D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.262 14.940 106.598 -18.812 -1.835 37.927 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002923 0.000002986 -0.000001008 2 6 0.000000951 0.000001066 -0.000001461 3 6 0.000005585 -0.000005886 0.000000115 4 6 -0.000010797 0.000000985 -0.000008670 5 1 -0.000000027 -0.000000206 -0.000000007 6 1 0.000000302 -0.000000696 -0.000001027 7 6 -0.000000436 0.000000779 0.000000129 8 6 -0.000002139 0.000001163 0.000001759 9 1 0.000001733 0.000000980 0.000001752 10 6 0.000001020 -0.000001651 -0.000000665 11 6 0.000000084 0.000000318 0.000000131 12 1 0.000000092 -0.000000034 0.000000011 13 1 -0.000000161 0.000000006 0.000000045 14 1 0.000000006 0.000000070 -0.000000045 15 16 0.000001322 -0.000006702 0.000003201 16 8 0.000000519 -0.000000044 0.000000262 17 8 0.000004442 0.000006577 0.000003911 18 1 0.000000683 -0.000000202 0.000002151 19 1 -0.000000255 0.000000490 -0.000000583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010797 RMS 0.000002796 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 0.2693 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 -0.594632 -1.039243 1.109669 2 6 0 0.632350 -0.604032 0.661507 3 6 0 0.931647 0.813397 0.528721 4 6 0 -0.011723 1.761284 0.853756 5 1 0 1.384318 -2.612418 0.255866 6 1 0 -1.197597 -0.470729 1.810937 7 6 0 1.612217 -1.553241 0.144128 8 6 0 2.175137 1.198078 -0.124497 9 1 0 0.093493 2.799004 0.557722 10 6 0 3.057730 0.272204 -0.573691 11 6 0 2.766616 -1.137221 -0.432190 12 1 0 2.372663 2.265537 -0.228765 13 1 0 3.994814 0.555438 -1.047531 14 1 0 3.505180 -1.847557 -0.804370 15 16 0 -1.930274 -0.169351 -0.579492 16 8 0 -3.206391 -0.647339 -0.148258 17 8 0 -1.399348 1.190555 -0.523164 18 1 0 -0.818479 1.591724 1.558823 19 1 0 -0.849653 -2.091372 1.130055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376859 0.000000 3 C 2.469677 1.454757 0.000000 4 C 2.871972 2.458965 1.376257 0.000000 5 H 2.668352 2.182570 3.466348 4.629867 0.000000 6 H 1.085612 2.165102 2.797631 2.702661 3.697481 7 C 2.463056 1.459047 2.492401 3.758567 1.089164 8 C 3.768341 2.499120 1.456346 2.461003 3.910237 9 H 3.938312 3.446998 2.155453 1.084237 5.571430 10 C 4.230052 2.859366 2.455287 3.698176 3.436497 11 C 3.699313 2.456737 2.845237 4.215940 2.135503 12 H 4.638730 3.472132 2.181518 2.666724 5.000613 13 H 5.315969 3.946054 3.454577 4.595791 4.306836 14 H 4.596234 3.456631 3.934575 5.304877 2.491418 15 S 2.322481 2.880290 3.222502 3.076099 4.201537 16 O 2.925279 3.923459 4.440203 4.124488 5.009936 17 O 2.878491 2.958342 2.585004 2.036453 4.776849 18 H 2.678402 2.780545 2.174820 1.084769 4.921872 19 H 1.082787 2.151290 3.460103 3.952395 2.454856 6 7 8 9 10 6 H 0.000000 7 C 3.441677 0.000000 8 C 4.231567 2.821134 0.000000 9 H 3.732106 4.628134 2.713233 0.000000 10 C 4.934188 2.436601 1.355725 4.056047 0.000000 11 C 4.603349 1.355674 2.428610 4.859978 1.446115 12 H 4.939058 3.911572 1.090576 2.469366 2.135806 13 H 6.015396 3.397550 2.139206 4.778152 1.087599 14 H 5.554422 2.137658 3.392217 5.923296 2.178718 15 S 2.518292 3.871436 4.351009 3.768291 5.007513 16 O 2.811563 4.911734 5.689198 4.823372 6.345531 17 O 2.872036 4.128343 3.596656 2.446220 4.550985 18 H 2.112110 4.219058 3.456915 1.814227 4.616681 19 H 1.791968 2.706000 4.641523 5.013269 4.874103 11 12 13 14 15 11 C 0.000000 12 H 3.431522 0.000000 13 H 2.179956 2.495234 0.000000 14 H 1.090216 4.304818 2.464397 0.000000 15 S 4.797837 4.956506 5.987574 5.693075 0.000000 16 O 5.999784 6.294217 7.356134 6.849539 1.429304 17 O 4.773057 3.933232 5.456676 5.776123 1.460959 18 H 4.925869 3.719258 5.570885 6.008940 2.984940 19 H 4.053198 5.586803 5.934335 4.771374 2.790064 16 17 18 19 16 O 0.000000 17 O 2.604576 0.000000 18 H 3.691836 2.198412 0.000000 19 H 3.045247 3.715689 3.708101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253300 0.6934976 0.5933523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6691098626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.089558 0.001999 0.034228 Rot= 1.000000 0.000041 0.000020 -0.000030 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) = -0.392480354373E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.11D-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=1.49D-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 -0.001703816 0.000535952 -0.001637649 2 6 0.000447386 0.000342072 -0.000529307 3 6 0.000243349 -0.000757480 -0.000500640 4 6 -0.002618306 -0.000546328 -0.001923300 5 1 -0.000003938 0.000008733 0.000010060 6 1 0.000117439 -0.000117191 0.000042127 7 6 -0.000267190 0.000151448 0.000260180 8 6 -0.000483590 -0.000000994 0.000213452 9 1 -0.000152084 -0.000073887 -0.000172307 10 6 0.000016234 -0.000254684 0.000087230 11 6 0.000160129 0.000281468 0.000022831 12 1 -0.000025626 -0.000005709 0.000005987 13 1 -0.000006030 0.000011877 0.000018385 14 1 -0.000005217 0.000003379 0.000008739 15 16 0.001716723 -0.001081138 0.001860617 16 8 0.000128905 0.000378186 0.000183619 17 8 0.002294899 0.001046669 0.002081771 18 1 0.000187613 0.000057385 0.000055407 19 1 -0.000046879 0.000020241 -0.000087202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618306 RMS 0.000810390 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 = 0.000003636 at pt 43 Maximum DWI gradient std dev = 0.070706112 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # 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 -0.605537 -1.034695 1.096151 2 6 0 0.633482 -0.602325 0.658343 3 6 0 0.931331 0.809625 0.525520 4 6 0 -0.029155 1.755629 0.838083 5 1 0 1.383862 -2.611335 0.257034 6 1 0 -1.193216 -0.474696 1.817425 7 6 0 1.611158 -1.552114 0.145577 8 6 0 2.172474 1.197595 -0.123324 9 1 0 0.075559 2.792178 0.535973 10 6 0 3.057595 0.271213 -0.572890 11 6 0 2.767201 -1.135798 -0.431791 12 1 0 2.370342 2.264898 -0.227666 13 1 0 3.994391 0.556662 -1.045805 14 1 0 3.504690 -1.847516 -0.803629 15 16 0 -1.924847 -0.171650 -0.573979 16 8 0 -3.205802 -0.645280 -0.147179 17 8 0 -1.386456 1.195076 -0.510732 18 1 0 -0.814861 1.591073 1.568648 19 1 0 -0.855480 -2.088216 1.119304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383397 0.000000 3 C 2.467610 1.449124 0.000000 4 C 2.860896 2.455880 1.383891 0.000000 5 H 2.673503 2.181798 3.461191 4.626513 0.000000 6 H 1.085911 2.167161 2.798607 2.699722 3.693424 7 C 2.466789 1.456323 2.486832 3.756508 1.089053 8 C 3.766641 2.493835 1.453257 2.466349 3.908265 9 H 3.927169 3.442224 2.159391 1.084744 5.566635 10 C 4.231977 2.855753 2.453037 3.704371 3.435002 11 C 3.704077 2.454739 2.841045 4.218120 2.136660 12 H 4.636342 3.467372 2.180794 2.674465 4.998573 13 H 5.317869 3.942471 3.451867 4.601682 4.306792 14 H 4.600414 3.454229 3.930549 5.307159 2.491252 15 S 2.296685 2.872133 3.213962 3.049913 4.194068 16 O 2.908418 3.923113 4.436794 4.101974 5.009369 17 O 2.857234 2.945766 2.567981 1.993938 4.769999 18 H 2.676141 2.781610 2.178982 1.085420 4.920869 19 H 1.083011 2.153454 3.455829 3.941706 2.455976 6 7 8 9 10 6 H 0.000000 7 C 3.438084 0.000000 8 C 4.229768 2.819270 0.000000 9 H 3.731538 4.624213 2.715588 0.000000 10 C 4.933496 2.435754 1.357841 4.059234 0.000000 11 C 4.602275 1.357612 2.427668 4.859064 1.443578 12 H 4.938292 3.909636 1.090493 2.475318 2.136885 13 H 6.014404 3.397959 2.140362 4.780878 1.087528 14 H 5.552016 2.138626 3.392686 5.922857 2.177647 15 S 2.519113 3.863518 4.343496 3.744048 5.002085 16 O 2.817671 4.910311 5.685298 4.801057 6.344393 17 O 2.871550 4.118674 3.579954 2.404957 4.539490 18 H 2.114816 4.217858 3.455686 1.817118 4.617806 19 H 1.790220 2.705522 4.637799 5.002535 4.872636 11 12 13 14 15 11 C 0.000000 12 H 3.429854 0.000000 13 H 2.178859 2.494986 0.000000 14 H 1.090273 4.304698 2.465467 0.000000 15 S 4.792193 4.950288 5.982511 5.686927 0.000000 16 O 5.999865 6.290389 7.354929 6.848869 1.430849 17 O 4.763619 3.916399 5.444941 5.767709 1.470307 18 H 4.926332 3.718374 5.570841 6.009169 2.988329 19 H 4.054234 5.582997 5.933323 4.771445 2.771999 16 17 18 19 16 O 0.000000 17 O 2.613255 0.000000 18 H 3.696206 2.192569 0.000000 19 H 3.034808 3.703911 3.706849 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0384908 0.6958861 0.5946060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9859250067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= -0.000204 -0.000077 -0.000120 Rot= 1.000000 0.000030 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) = -0.464633918273E-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=1.01D-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 -0.003895551 0.001434017 -0.004120347 2 6 0.000804304 0.000663362 -0.001173913 3 6 0.000319922 -0.001530743 -0.001146084 4 6 -0.006165055 -0.001626938 -0.004919687 5 1 -0.000011906 0.000025570 0.000026086 6 1 0.000219326 -0.000199736 0.000138326 7 6 -0.000514487 0.000378639 0.000575338 8 6 -0.001005612 -0.000077066 0.000500465 9 1 -0.000426275 -0.000160611 -0.000503458 10 6 0.000019583 -0.000514979 0.000223007 11 6 0.000318719 0.000587001 0.000061209 12 1 -0.000060127 -0.000016189 0.000024382 13 1 -0.000012193 0.000030984 0.000040162 14 1 -0.000016152 0.000003567 0.000015982 15 16 0.004322139 -0.002407396 0.004566994 16 8 0.000241838 0.000822450 0.000459784 17 8 0.005698695 0.002450929 0.005293446 18 1 0.000297534 0.000064469 0.000184476 19 1 -0.000134701 0.000072669 -0.000246167 ------------------------------------------------------------------- Cartesian Forces: Max 0.006165055 RMS 0.001971882 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 = 0.000005277 at pt 68 Maximum DWI gradient std dev = 0.038477759 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 0.53837 # 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 -0.616666 -1.030104 1.083239 2 6 0 0.635264 -0.600500 0.655053 3 6 0 0.931662 0.805516 0.522276 4 6 0 -0.047170 1.750141 0.822504 5 1 0 1.383353 -2.610256 0.257958 6 1 0 -1.187447 -0.479483 1.825384 7 6 0 1.609970 -1.550941 0.147162 8 6 0 2.169820 1.197159 -0.121887 9 1 0 0.059600 2.786039 0.516658 10 6 0 3.057587 0.269898 -0.572186 11 6 0 2.767975 -1.134217 -0.431547 12 1 0 2.368205 2.264224 -0.226678 13 1 0 3.993882 0.557828 -1.044466 14 1 0 3.504066 -1.847561 -0.803193 15 16 0 -1.919848 -0.174291 -0.568814 16 8 0 -3.205467 -0.643588 -0.146085 17 8 0 -1.373342 1.200675 -0.498480 18 1 0 -0.809624 1.591580 1.579543 19 1 0 -0.860321 -2.085271 1.110213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391126 0.000000 3 C 2.466070 1.443040 0.000000 4 C 2.849925 2.453421 1.393042 0.000000 5 H 2.679187 2.180926 3.455631 4.623654 0.000000 6 H 1.086165 2.169469 2.799989 2.697634 3.688635 7 C 2.470915 1.453046 2.480666 3.754910 1.088934 8 C 3.765307 2.487987 1.449609 2.472390 3.906305 9 H 3.916797 3.437905 2.164023 1.085369 5.562306 10 C 4.234451 2.851554 2.450365 3.711576 3.433291 11 C 3.709611 2.452348 2.836263 4.221044 2.138056 12 H 4.634430 3.462251 2.180004 2.683114 4.996535 13 H 5.320320 3.938325 3.448654 4.608393 4.306730 14 H 4.605138 3.451328 3.925932 5.310144 2.491018 15 S 2.271559 2.864979 3.206495 3.024257 4.186718 16 O 2.891803 3.923633 4.434236 4.079577 5.008823 17 O 2.837388 2.934173 2.551693 1.950805 4.763902 18 H 2.675215 2.783451 2.183526 1.086087 4.920483 19 H 1.083270 2.156036 3.451598 3.931206 2.456832 6 7 8 9 10 6 H 0.000000 7 C 3.433656 0.000000 8 C 4.227794 2.817424 0.000000 9 H 3.732496 4.620560 2.717593 0.000000 10 C 4.932569 2.434854 1.360409 4.062570 0.000000 11 C 4.600846 1.359978 2.426725 4.858271 1.440554 12 H 4.937768 3.907706 1.090397 2.480826 2.138214 13 H 6.013171 3.398518 2.141750 4.783368 1.087474 14 H 5.548995 2.139803 3.393333 5.922550 2.176313 15 S 2.522249 3.855826 4.336589 3.722905 4.997217 16 O 2.825955 4.908943 5.681783 4.781447 6.343648 17 O 2.873644 4.109549 3.563121 2.365841 4.528235 18 H 2.119550 4.216822 3.453624 1.819892 4.618669 19 H 1.788026 2.704684 4.634024 4.992818 4.871068 11 12 13 14 15 11 C 0.000000 12 H 3.428001 0.000000 13 H 2.177506 2.494672 0.000000 14 H 1.090325 4.304570 2.466582 0.000000 15 S 4.787064 4.944776 5.977829 5.680986 0.000000 16 O 6.000352 6.287105 7.353987 6.848298 1.432396 17 O 4.754651 3.899254 5.433088 5.759662 1.481266 18 H 4.926831 3.716649 5.570254 6.009412 2.994384 19 H 4.055375 5.579316 5.932276 4.771321 2.755644 16 17 18 19 16 O 0.000000 17 O 2.623390 0.000000 18 H 3.703219 2.188324 0.000000 19 H 3.025962 3.694391 3.707030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508250 0.6981043 0.5957345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2741829484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.610975755609E-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=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-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=2.83D-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 -0.006864335 0.002706170 -0.007319646 2 6 0.001426829 0.001084798 -0.002072634 3 6 0.000580938 -0.002607797 -0.002016964 4 6 -0.011148156 -0.003105322 -0.009049506 5 1 -0.000025195 0.000049312 0.000039383 6 1 0.000385570 -0.000323996 0.000333717 7 6 -0.000864856 0.000709859 0.001041576 8 6 -0.001681099 -0.000182056 0.000983035 9 1 -0.000733450 -0.000277944 -0.000869399 10 6 0.000063122 -0.000964357 0.000377142 11 6 0.000592123 0.001039655 0.000069264 12 1 -0.000103045 -0.000032980 0.000045049 13 1 -0.000024861 0.000056086 0.000055741 14 1 -0.000035762 0.000000414 0.000016095 15 16 0.007492664 -0.004559266 0.007895954 16 8 0.000234021 0.001238981 0.000861654 17 8 0.010461108 0.004927123 0.009609150 18 1 0.000466278 0.000104736 0.000414594 19 1 -0.000221891 0.000136586 -0.000414206 ------------------------------------------------------------------- Cartesian Forces: Max 0.011148156 RMS 0.003557256 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 = 0.000005501 at pt 68 Maximum DWI gradient std dev = 0.016199409 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.80758 # 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 -0.627911 -1.025526 1.070935 2 6 0 0.637549 -0.598715 0.651647 3 6 0 0.932526 0.801252 0.518966 4 6 0 -0.065639 1.744804 0.807026 5 1 0 1.382831 -2.609218 0.258661 6 1 0 -1.180643 -0.484876 1.834193 7 6 0 1.608661 -1.549750 0.148864 8 6 0 2.167178 1.196791 -0.120220 9 1 0 0.045339 2.780538 0.499534 10 6 0 3.057689 0.268306 -0.571558 11 6 0 2.768926 -1.132512 -0.431430 12 1 0 2.366232 2.263544 -0.225798 13 1 0 3.993296 0.558953 -1.043474 14 1 0 3.503334 -1.847679 -0.803002 15 16 0 -1.915209 -0.177225 -0.563956 16 8 0 -3.205330 -0.642181 -0.144973 17 8 0 -1.360086 1.207189 -0.486372 18 1 0 -0.803070 1.593089 1.590837 19 1 0 -0.864483 -2.082516 1.102313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399770 0.000000 3 C 2.465106 1.436845 0.000000 4 C 2.839107 2.451672 1.403425 0.000000 5 H 2.685321 2.179910 3.449905 4.621286 0.000000 6 H 1.086453 2.171911 2.801683 2.696253 3.683277 7 C 2.475333 1.449247 2.474135 3.753737 1.088820 8 C 3.764315 2.481811 1.445468 2.479027 3.904415 9 H 3.907159 3.434123 2.169113 1.086099 5.558451 10 C 4.237385 2.846934 2.447365 3.719639 3.431408 11 C 3.715783 2.449646 2.831088 4.224628 2.139660 12 H 4.632967 3.456990 2.179102 2.692548 4.994556 13 H 5.323237 3.933786 3.445032 4.615793 4.306669 14 H 4.610288 3.447991 3.920905 5.313727 2.490704 15 S 2.247136 2.858656 3.199958 2.999116 4.179516 16 O 2.875496 3.924819 4.432399 4.057297 5.008331 17 O 2.818919 2.923512 2.536052 1.907223 4.758533 18 H 2.675467 2.785940 2.188197 1.086822 4.920593 19 H 1.083595 2.158903 3.447557 3.920934 2.457556 6 7 8 9 10 6 H 0.000000 7 C 3.428485 0.000000 8 C 4.225594 2.815641 0.000000 9 H 3.734605 4.617179 2.719293 0.000000 10 C 4.931367 2.433931 1.363377 4.066055 0.000000 11 C 4.599084 1.362734 2.425820 4.857631 1.437120 12 H 4.937378 3.905828 1.090289 2.485948 2.139774 13 H 6.011672 3.399233 2.143348 4.785675 1.087447 14 H 5.545419 2.141168 3.394157 5.922392 2.174755 15 S 2.526926 3.848324 4.330208 3.704473 4.992821 16 O 2.835701 4.907599 5.678580 4.764162 6.343214 17 O 2.877552 4.100938 3.546233 2.328660 4.517244 18 H 2.125963 4.215823 3.450673 1.822299 4.619141 19 H 1.785514 2.703579 4.630271 4.984016 4.869460 11 12 13 14 15 11 C 0.000000 12 H 3.426024 0.000000 13 H 2.175945 2.494306 0.000000 14 H 1.090360 4.304453 2.467746 0.000000 15 S 4.782390 4.939882 5.973468 5.675224 0.000000 16 O 6.001184 6.284271 7.353247 6.847802 1.433926 17 O 4.746152 3.881910 5.421187 5.751985 1.493581 18 H 4.927232 3.714048 5.569036 6.009531 3.002331 19 H 4.056665 5.575808 5.931254 4.771079 2.740550 16 17 18 19 16 O 0.000000 17 O 2.634701 0.000000 18 H 3.712185 2.184944 0.000000 19 H 3.018253 3.686693 3.708436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623722 0.7001743 0.5967479 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5386088617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= -0.000093 -0.000061 -0.000019 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) = -0.852819920237E-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 -0.010468560 0.004226148 -0.010966790 2 6 0.002310413 0.001481821 -0.003217714 3 6 0.001055090 -0.003866593 -0.003123173 4 6 -0.017372304 -0.004870123 -0.014083242 5 1 -0.000040390 0.000075538 0.000046741 6 1 0.000615831 -0.000493881 0.000602212 7 6 -0.001325032 0.001103318 0.001654435 8 6 -0.002481058 -0.000269927 0.001657871 9 1 -0.001038487 -0.000401378 -0.001224523 10 6 0.000152101 -0.001615456 0.000547437 11 6 0.000997050 0.001634346 0.000042923 12 1 -0.000150446 -0.000053065 0.000063926 13 1 -0.000044301 0.000086319 0.000062533 14 1 -0.000063411 -0.000006472 0.000008730 15 16 0.010992880 -0.007598657 0.011626124 16 8 0.000104608 0.001618011 0.001371992 17 8 0.016354247 0.008551306 0.014805791 18 1 0.000708996 0.000194815 0.000708066 19 1 -0.000307225 0.000203930 -0.000583335 ------------------------------------------------------------------- Cartesian Forces: Max 0.017372304 RMS 0.005493097 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 = 0.000003979 at pt 69 Maximum DWI gradient std dev = 0.008367652 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.07682 # 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 -0.639144 -1.020993 1.059152 2 6 0 0.640101 -0.597138 0.648145 3 6 0 0.933719 0.797069 0.515570 4 6 0 -0.084415 1.739537 0.791599 5 1 0 1.382334 -2.608254 0.259180 6 1 0 -1.173159 -0.490690 1.843283 7 6 0 1.607263 -1.548568 0.150659 8 6 0 2.164563 1.196500 -0.118374 9 1 0 0.032467 2.775555 0.484274 10 6 0 3.057869 0.266513 -0.570972 11 6 0 2.770021 -1.130730 -0.431396 12 1 0 2.364386 2.262882 -0.225024 13 1 0 3.992644 0.560061 -1.042764 14 1 0 3.502517 -1.847856 -0.802990 15 16 0 -1.910827 -0.180409 -0.559328 16 8 0 -3.205342 -0.640962 -0.143840 17 8 0 -1.346735 1.214471 -0.474349 18 1 0 -0.795480 1.595457 1.601929 19 1 0 -0.868258 -2.079923 1.095107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408917 0.000000 3 C 2.464696 1.430944 0.000000 4 C 2.828397 2.450623 1.414579 0.000000 5 H 2.691789 2.178714 3.444303 4.619319 0.000000 6 H 1.086855 2.174303 2.803583 2.695424 3.677499 7 C 2.479927 1.445031 2.467557 3.752894 1.088717 8 C 3.763590 2.475616 1.440975 2.486130 3.902638 9 H 3.898117 3.430908 2.174314 1.086943 5.555017 10 C 4.240623 2.842137 2.444193 3.728318 3.429411 11 C 3.722389 2.446771 2.825803 4.228706 2.141413 12 H 4.631861 3.451854 2.178049 2.702599 4.992680 13 H 5.326466 3.929100 3.441164 4.623685 4.306623 14 H 4.615694 3.444345 3.915732 5.317724 2.490299 15 S 2.223339 2.852874 3.194106 2.974387 4.172445 16 O 2.859543 3.926397 4.431092 4.035097 5.007937 17 O 2.801716 2.913664 2.520840 1.863269 4.753853 18 H 2.676725 2.788919 2.192653 1.087661 4.921081 19 H 1.084030 2.161845 3.443845 3.910857 2.458266 6 7 8 9 10 6 H 0.000000 7 C 3.422693 0.000000 8 C 4.223161 2.813958 0.000000 9 H 3.737485 4.614035 2.720741 0.000000 10 C 4.929866 2.433009 1.366645 4.069631 0.000000 11 C 4.597007 1.365790 2.424987 4.857130 1.433397 12 H 4.937031 3.904040 1.090172 2.490740 2.141515 13 H 6.009897 3.400091 2.145095 4.787825 1.087457 14 H 5.541354 2.142664 3.395133 5.922350 2.173040 15 S 2.532384 3.840950 4.324249 3.688255 4.988770 16 O 2.846227 4.906286 5.675632 4.748739 6.343010 17 O 2.882555 4.092814 3.529342 2.293063 4.506496 18 H 2.133753 4.214766 3.446805 1.824084 4.619079 19 H 1.782805 2.702318 4.626607 4.975951 4.867860 11 12 13 14 15 11 C 0.000000 12 H 3.423994 0.000000 13 H 2.174248 2.493897 0.000000 14 H 1.090368 4.304365 2.468964 0.000000 15 S 4.778056 4.935472 5.969337 5.669572 0.000000 16 O 6.002293 6.281781 7.352655 6.847368 1.435446 17 O 4.738090 3.864421 5.409281 5.744659 1.507021 18 H 4.927403 3.710521 5.567098 6.009394 3.011433 19 H 4.058109 5.572494 5.930294 4.770776 2.726217 16 17 18 19 16 O 0.000000 17 O 2.646939 0.000000 18 H 3.722461 2.181734 0.000000 19 H 3.011239 3.680377 3.710874 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732321 0.7021322 0.5976639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7856945088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.120338588563E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=9.34D-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 -0.014202820 0.005785964 -0.014621433 2 6 0.003213696 0.001655676 -0.004488649 3 6 0.001581969 -0.004980350 -0.004380830 4 6 -0.024061865 -0.006771280 -0.019469880 5 1 -0.000051878 0.000097645 0.000047883 6 1 0.000868116 -0.000682905 0.000868779 7 6 -0.001830584 0.001483128 0.002336725 8 6 -0.003294625 -0.000306088 0.002439339 9 1 -0.001309732 -0.000513199 -0.001526124 10 6 0.000269728 -0.002361839 0.000735703 11 6 0.001484300 0.002272555 0.000005533 12 1 -0.000196178 -0.000071602 0.000079149 13 1 -0.000068901 0.000119334 0.000061255 14 1 -0.000094921 -0.000016770 -0.000003494 15 16 0.014539054 -0.011181699 0.015422714 16 8 -0.000089334 0.001984494 0.001934707 17 8 0.022650863 0.012892471 0.020337588 18 1 0.000992005 0.000325457 0.000980958 19 1 -0.000398894 0.000269009 -0.000759925 ------------------------------------------------------------------- Cartesian Forces: Max 0.024061865 RMS 0.007560478 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 = 0.000001697 at pt 25 Maximum DWI gradient std dev = 0.005513528 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.34607 # 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 -0.650246 -1.016505 1.047751 2 6 0 0.642658 -0.595908 0.644566 3 6 0 0.935003 0.793190 0.512069 4 6 0 -0.103354 1.734221 0.776140 5 1 0 1.381898 -2.607386 0.259564 6 1 0 -1.165361 -0.496732 1.852112 7 6 0 1.605827 -1.547426 0.152513 8 6 0 2.162004 1.196286 -0.116403 9 1 0 0.020645 2.770937 0.470495 10 6 0 3.058098 0.264611 -0.570390 11 6 0 2.771217 -1.128929 -0.431397 12 1 0 2.362635 2.262258 -0.224327 13 1 0 3.991937 0.561177 -1.042257 14 1 0 3.501639 -1.848082 -0.803088 15 16 0 -1.906583 -0.183801 -0.554829 16 8 0 -3.205447 -0.639833 -0.142683 17 8 0 -1.333329 1.222362 -0.462332 18 1 0 -0.787175 1.598510 1.612272 19 1 0 -0.871947 -2.077438 1.088109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418119 0.000000 3 C 2.464745 1.425698 0.000000 4 C 2.817687 2.450173 1.425993 0.000000 5 H 2.698472 2.177326 3.439098 4.617616 0.000000 6 H 1.087430 2.176450 2.805555 2.694945 3.671457 7 C 2.484591 1.440555 2.461253 3.752255 1.088632 8 C 3.763038 2.469706 1.436313 2.493562 3.901005 9 H 3.889478 3.428242 2.179280 1.087922 5.551924 10 C 4.243991 2.837422 2.441035 3.737336 3.427366 11 C 3.729199 2.443885 2.820701 4.233076 2.143238 12 H 4.630975 3.447087 2.176827 2.713090 4.990935 13 H 5.329829 3.924524 3.437239 4.631847 4.306603 14 H 4.621177 3.440555 3.910701 5.321920 2.489794 15 S 2.200009 2.847281 3.188635 2.949903 4.165466 16 O 2.843952 3.928053 4.430076 4.012898 5.007674 17 O 2.785584 2.904454 2.505788 1.818970 4.749796 18 H 2.678757 2.792194 2.196562 1.088645 4.921815 19 H 1.084601 2.164646 3.440552 3.900873 2.459095 6 7 8 9 10 6 H 0.000000 7 C 3.416442 0.000000 8 C 4.220511 2.812402 0.000000 9 H 3.740740 4.611092 2.722020 0.000000 10 C 4.928059 2.432110 1.370076 4.073234 0.000000 11 C 4.594642 1.369023 2.424250 4.856749 1.429537 12 H 4.936637 3.902366 1.090044 2.495286 2.143367 13 H 6.007850 3.401059 2.146911 4.789846 1.087504 14 H 5.536888 2.144219 3.396225 5.922388 2.171255 15 S 2.537854 3.833644 4.318595 3.673687 4.984915 16 O 2.856858 4.905020 5.672879 4.734660 6.342945 17 O 2.887932 4.085143 3.512506 2.258649 4.495954 18 H 2.142565 4.213581 3.442057 1.825052 4.618380 19 H 1.780007 2.701040 4.623092 4.968392 4.866320 11 12 13 14 15 11 C 0.000000 12 H 3.421983 0.000000 13 H 2.172502 2.493454 0.000000 14 H 1.090345 4.304323 2.470247 0.000000 15 S 4.773921 4.931396 5.965326 5.663950 0.000000 16 O 6.003589 6.279517 7.352142 6.846971 1.436968 17 O 4.730415 3.846841 5.397401 5.737653 1.521338 18 H 4.927237 3.706072 5.564396 6.008901 3.020933 19 H 4.059706 5.569379 5.929428 4.770481 2.712118 16 17 18 19 16 O 0.000000 17 O 2.659844 0.000000 18 H 3.733374 2.178017 0.000000 19 H 3.004460 3.674973 3.714099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835684 0.7040220 0.5985068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0233887247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.166120336102E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-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=2.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-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 -0.017425409 0.007168299 -0.017840901 2 6 0.003788125 0.001472569 -0.005703100 3 6 0.001886551 -0.005607502 -0.005637820 4 6 -0.030137797 -0.008644189 -0.024494527 5 1 -0.000054307 0.000109979 0.000045435 6 1 0.001084099 -0.000852779 0.001050697 7 6 -0.002266547 0.001761965 0.002965596 8 6 -0.003969804 -0.000282119 0.003187924 9 1 -0.001519105 -0.000601442 -0.001742713 10 6 0.000382438 -0.003023143 0.000946489 11 6 0.001955242 0.002808507 -0.000001417 12 1 -0.000233758 -0.000083837 0.000091310 13 1 -0.000095296 0.000151712 0.000055952 14 1 -0.000124144 -0.000029144 -0.000015869 15 16 0.017864650 -0.014744899 0.018942894 16 8 -0.000262217 0.002378888 0.002475254 17 8 0.028373760 0.017220207 0.025479072 18 1 0.001257405 0.000468823 0.001144304 19 1 -0.000503885 0.000328104 -0.000948582 ------------------------------------------------------------------- Cartesian Forces: Max 0.030137797 RMS 0.009466782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004953 at pt 27 Maximum DWI gradient std dev = 0.004458710 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.61534 # 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 -0.661138 -1.012050 1.036574 2 6 0 0.644990 -0.595095 0.640918 3 6 0 0.936157 0.789762 0.508444 4 6 0 -0.122323 1.728753 0.760574 5 1 0 1.381557 -2.606627 0.259865 6 1 0 -1.157569 -0.502838 1.860246 7 6 0 1.604404 -1.546351 0.154392 8 6 0 2.159529 1.196142 -0.114355 9 1 0 0.009605 2.766562 0.457866 10 6 0 3.058349 0.262690 -0.569776 11 6 0 2.772471 -1.127165 -0.431388 12 1 0 2.360955 2.261686 -0.223668 13 1 0 3.991179 0.562320 -1.041876 14 1 0 3.500726 -1.848350 -0.803242 15 16 0 -1.902359 -0.187364 -0.550361 16 8 0 -3.205588 -0.638706 -0.141497 17 8 0 -1.319916 1.230714 -0.450259 18 1 0 -0.778479 1.602061 1.621437 19 1 0 -0.875804 -2.074997 1.080927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427013 0.000000 3 C 2.465116 1.421322 0.000000 4 C 2.806866 2.450174 1.437237 0.000000 5 H 2.705283 2.175775 3.434477 4.616046 0.000000 6 H 1.088198 2.178185 2.807467 2.694626 3.665284 7 C 2.489257 1.435991 2.455470 3.751713 1.088563 8 C 3.762567 2.464304 1.431665 2.501204 3.899530 9 H 3.881071 3.426071 2.183757 1.089076 5.549110 10 C 4.247341 2.832997 2.438045 3.746444 3.425334 11 C 3.736018 2.441129 2.816016 4.237555 2.145059 12 H 4.630184 3.442853 2.175454 2.723861 4.989339 13 H 5.333164 3.920253 3.433422 4.640074 4.306609 14 H 4.626600 3.436782 3.906044 5.326131 2.489188 15 S 2.176947 2.841545 3.183240 2.925506 4.158534 16 O 2.828686 3.929508 4.429108 3.990629 5.007565 17 O 2.770316 2.895704 2.490666 1.774370 4.746306 18 H 2.681307 2.795563 2.199672 1.089806 4.922671 19 H 1.085313 2.167149 3.437700 3.890870 2.460174 6 7 8 9 10 6 H 0.000000 7 C 3.409890 0.000000 8 C 4.217668 2.810989 0.000000 9 H 3.744055 4.608330 2.723203 0.000000 10 C 4.925952 2.431256 1.373542 4.076796 0.000000 11 C 4.592013 1.372310 2.423627 4.856472 1.425684 12 H 4.936122 3.900827 1.089911 2.499647 2.145259 13 H 6.005537 3.402094 2.148712 4.791747 1.087579 14 H 5.532113 2.145764 3.397397 5.922478 2.169492 15 S 2.542688 3.826344 4.313135 3.660302 4.981120 16 O 2.867023 4.903814 5.670264 4.721499 6.342937 17 O 2.893094 4.077909 3.495793 2.225117 4.485595 18 H 2.152055 4.212227 3.436515 1.825113 4.616988 19 H 1.777192 2.699883 4.619773 4.961134 4.864891 11 12 13 14 15 11 C 0.000000 12 H 3.420060 0.000000 13 H 2.170785 2.492978 0.000000 14 H 1.090293 4.304345 2.471603 0.000000 15 S 4.769845 4.927517 5.961326 5.658282 0.000000 16 O 6.004983 6.277375 7.351639 6.846590 1.438501 17 O 4.723091 3.829238 5.385582 5.730954 1.536296 18 H 4.926663 3.700752 5.560929 6.007995 3.030158 19 H 4.061452 5.566453 5.928681 4.770270 2.697790 16 17 18 19 16 O 0.000000 17 O 2.673167 0.000000 18 H 3.744307 2.173242 0.000000 19 H 2.997524 3.670081 3.717846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935584 0.7058853 0.5993007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2591635875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.220958285714E-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=8.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019691838 0.008219540 -0.020345529 2 6 0.003810879 0.000961196 -0.006721373 3 6 0.001769753 -0.005619602 -0.006754769 4 6 -0.034691172 -0.010302823 -0.028524134 5 1 -0.000045148 0.000109995 0.000043599 6 1 0.001218842 -0.000973991 0.001101556 7 6 -0.002539296 0.001881504 0.003436712 8 6 -0.004400654 -0.000210713 0.003781830 9 1 -0.001647058 -0.000658814 -0.001859864 10 6 0.000460270 -0.003450232 0.001181458 11 6 0.002318672 0.003133103 0.000056989 12 1 -0.000258930 -0.000087490 0.000102828 13 1 -0.000119543 0.000180200 0.000051897 14 1 -0.000145714 -0.000041491 -0.000023599 15 16 0.020784796 -0.017794277 0.021952494 16 8 -0.000334959 0.002834562 0.002932310 17 8 0.032681200 0.020847187 0.029579184 18 1 0.001451749 0.000594224 0.001152282 19 1 -0.000621849 0.000377922 -0.001143874 ------------------------------------------------------------------- Cartesian Forces: Max 0.034691172 RMS 0.010969378 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 = 0.000006892 at pt 28 Maximum DWI gradient std dev = 0.003719251 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 1.88461 # 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 -0.671794 -1.007609 1.025465 2 6 0 0.646937 -0.594703 0.637181 3 6 0 0.937010 0.786843 0.504667 4 6 0 -0.141196 1.723077 0.744874 5 1 0 1.381342 -2.605989 0.260136 6 1 0 -1.150025 -0.508904 1.867383 7 6 0 1.603033 -1.545370 0.156270 8 6 0 2.157155 1.196060 -0.112263 9 1 0 -0.000806 2.762368 0.446151 10 6 0 3.058601 0.260820 -0.569098 11 6 0 2.773747 -1.125479 -0.431331 12 1 0 2.359332 2.261176 -0.223000 13 1 0 3.990373 0.563505 -1.041550 14 1 0 3.499802 -1.848655 -0.803402 15 16 0 -1.898051 -0.191081 -0.545827 16 8 0 -3.205715 -0.637502 -0.140278 17 8 0 -1.306570 1.239410 -0.438108 18 1 0 -0.769672 1.605945 1.629140 19 1 0 -0.880019 -2.072545 1.073279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435376 0.000000 3 C 2.465672 1.417876 0.000000 4 C 2.795874 2.450480 1.448019 0.000000 5 H 2.712178 2.174117 3.430530 4.614532 0.000000 6 H 1.089146 2.179410 2.809211 2.694346 3.659075 7 C 2.493897 1.431490 2.450344 3.751204 1.088507 8 C 3.762118 2.459524 1.427171 2.508954 3.898223 9 H 3.872797 3.424323 2.187606 1.090445 5.546547 10 C 4.250575 2.828985 2.435328 3.755451 3.423364 11 C 3.742713 2.438599 2.811881 4.242007 2.146818 12 H 4.629400 3.439223 2.173973 2.734770 4.987903 13 H 5.336361 3.916395 3.429824 4.648202 4.306638 14 H 4.631881 3.433150 3.901897 5.330225 2.488482 15 S 2.153922 2.835380 3.177647 2.901112 4.151599 16 O 2.813662 3.930547 4.427965 3.968262 5.007630 17 O 2.755736 2.887284 2.475337 1.729589 4.743365 18 H 2.684152 2.798860 2.201847 1.091160 4.923558 19 H 1.086155 2.169284 3.435261 3.880780 2.461609 6 7 8 9 10 6 H 0.000000 7 C 3.403160 0.000000 8 C 4.214658 2.809733 0.000000 9 H 3.747242 4.605750 2.724325 0.000000 10 C 4.923560 2.430465 1.376944 4.080250 0.000000 11 C 4.589144 1.375557 2.423125 4.856282 1.421952 12 H 4.935446 3.899439 1.089775 2.503839 2.147134 13 H 6.002970 3.403164 2.150438 4.793512 1.087671 14 H 5.527108 2.147251 3.398626 5.922598 2.167820 15 S 2.546396 3.818982 4.307765 3.647796 4.977264 16 O 2.876299 4.902674 5.667725 4.708975 6.342911 17 O 2.897653 4.071127 3.479289 2.192335 4.475435 18 H 2.161947 4.210684 3.430279 1.824262 4.614899 19 H 1.774395 2.698957 4.616678 4.954058 4.863613 11 12 13 14 15 11 C 0.000000 12 H 3.418271 0.000000 13 H 2.169151 2.492469 0.000000 14 H 1.090218 4.304445 2.473033 0.000000 15 S 4.765701 4.923727 5.957238 5.652496 0.000000 16 O 6.006397 6.275262 7.351081 6.846209 1.440050 17 O 4.716115 3.811708 5.373881 5.724579 1.551696 18 H 4.925652 3.694647 5.556735 6.006658 3.038589 19 H 4.063348 5.563710 5.928068 4.770209 2.682871 16 17 18 19 16 O 0.000000 17 O 2.686680 0.000000 18 H 3.754756 2.167053 0.000000 19 H 2.990138 3.665417 3.721888 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033562 0.7077562 0.6000658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4988773073 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= -0.000019 -0.000034 -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) = -0.282157872381E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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 -0.020877375 0.008870095 -0.022048847 2 6 0.003273037 0.000272604 -0.007495200 3 6 0.001204801 -0.005125887 -0.007654998 4 6 -0.037215832 -0.011543278 -0.031128876 5 1 -0.000025080 0.000098393 0.000046184 6 1 0.001255539 -0.001035601 0.001022375 7 6 -0.002618323 0.001829722 0.003701904 8 6 -0.004565479 -0.000113294 0.004160073 9 1 -0.001683345 -0.000680033 -0.001877999 10 6 0.000488568 -0.003583896 0.001437389 11 6 0.002527808 0.003214125 0.000194989 12 1 -0.000270422 -0.000083057 0.000116461 13 1 -0.000138525 0.000202506 0.000053435 14 1 -0.000156384 -0.000051638 -0.000023406 15 16 0.023201504 -0.020069580 0.024341228 16 8 -0.000263234 0.003363236 0.003276994 17 8 0.035061790 0.023340400 0.032194946 18 1 0.001545693 0.000680392 0.001015041 19 1 -0.000744741 0.000414790 -0.001331691 ------------------------------------------------------------------- Cartesian Forces: Max 0.037215832 RMS 0.011934516 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 = 0.000007637 at pt 19 Maximum DWI gradient std dev = 0.003119325 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.15389 # 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 -0.682246 -1.003166 1.014262 2 6 0 0.648394 -0.594697 0.633309 3 6 0 0.937442 0.784416 0.500693 4 6 0 -0.159843 1.717201 0.729067 5 1 0 1.381278 -2.605481 0.260429 6 1 0 -1.142901 -0.514878 1.873340 7 6 0 1.601736 -1.544501 0.158134 8 6 0 2.154880 1.196032 -0.110146 9 1 0 -0.010639 2.758344 0.435202 10 6 0 3.058841 0.259050 -0.568322 11 6 0 2.775024 -1.123896 -0.431188 12 1 0 2.357756 2.260733 -0.222272 13 1 0 3.989524 0.564744 -1.041211 14 1 0 3.498893 -1.848989 -0.803523 15 16 0 -1.893558 -0.194959 -0.541135 16 8 0 -3.205779 -0.636148 -0.139012 17 8 0 -1.293395 1.248360 -0.425900 18 1 0 -0.760978 1.610031 1.635241 19 1 0 -0.884739 -2.070047 1.064954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443114 0.000000 3 C 2.466291 1.415305 0.000000 4 C 2.784715 2.450977 1.458175 0.000000 5 H 2.719156 2.172420 3.427261 4.613053 0.000000 6 H 1.090249 2.180089 2.810721 2.694056 3.652887 7 C 2.498514 1.427158 2.445913 3.750710 1.088459 8 C 3.761655 2.455388 1.422922 2.516712 3.897086 9 H 3.864625 3.422931 2.190785 1.092061 5.544240 10 C 4.253645 2.825430 2.432928 3.764220 3.421489 11 C 3.749216 2.436341 2.808339 4.246348 2.148478 12 H 4.628570 3.436192 2.172437 2.745683 4.986636 13 H 5.339358 3.912986 3.426503 4.656102 4.306685 14 H 4.636991 3.429734 3.898312 5.334125 2.487683 15 S 2.130665 2.828538 3.171615 2.876723 4.144596 16 O 2.798743 3.931011 4.426455 3.945826 5.007886 17 O 2.741703 2.879119 2.459767 1.684845 4.740993 18 H 2.687119 2.801968 2.203059 1.092703 4.924419 19 H 1.087110 2.171054 3.433176 3.870600 2.463490 6 7 8 9 10 6 H 0.000000 7 C 3.396334 0.000000 8 C 4.211506 2.808640 0.000000 9 H 3.750232 4.603368 2.725380 0.000000 10 C 4.920906 2.429752 1.380219 4.083533 0.000000 11 C 4.586054 1.378700 2.422748 4.856165 1.418414 12 H 4.934593 3.898215 1.089642 2.507824 2.148954 13 H 6.000164 3.404243 2.152051 4.795099 1.087769 14 H 5.521929 2.148652 3.399896 5.922734 2.166286 15 S 2.548631 3.811472 4.302378 3.636017 4.973241 16 O 2.884395 4.901591 5.665190 4.696937 6.342803 17 O 2.901406 4.064843 3.463097 2.160328 4.465533 18 H 2.172048 4.208959 3.423448 1.822560 4.612142 19 H 1.771634 2.698347 4.613828 4.947121 4.862521 11 12 13 14 15 11 C 0.000000 12 H 3.416646 0.000000 13 H 2.167635 2.491928 0.000000 14 H 1.090128 4.304632 2.474534 0.000000 15 S 4.761372 4.919935 5.952972 5.646520 0.000000 16 O 6.007767 6.273099 7.350407 6.845815 1.441622 17 O 4.709529 3.794374 5.362385 5.718583 1.567368 18 H 4.924205 3.687854 5.551872 6.004905 3.045872 19 H 4.065404 5.561149 5.927604 4.770357 2.667057 16 17 18 19 16 O 0.000000 17 O 2.700163 0.000000 18 H 3.764351 2.159300 0.000000 19 H 2.982085 3.660802 3.726059 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130869 0.7096628 0.6008184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7467264149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.346573045333E-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 -0.021077423 0.009109633 -0.022981855 2 6 0.002307655 -0.000423520 -0.008045661 3 6 0.000300554 -0.004345591 -0.008318074 4 6 -0.037535688 -0.012162391 -0.032051934 5 1 0.000003032 0.000077885 0.000055717 6 1 0.001200746 -0.001041993 0.000843367 7 6 -0.002526509 0.001629780 0.003761853 8 6 -0.004503004 -0.000010449 0.004315797 9 1 -0.001625556 -0.000660762 -0.001805548 10 6 0.000466370 -0.003441533 0.001707485 11 6 0.002577617 0.003078804 0.000409377 12 1 -0.000269116 -0.000072620 0.000134385 13 1 -0.000150312 0.000217356 0.000063250 14 1 -0.000155015 -0.000057780 -0.000013528 15 16 0.025066416 -0.021521392 0.026065276 16 8 -0.000039480 0.003957264 0.003510214 17 8 0.035284210 0.024513216 0.033066076 18 1 0.001535552 0.000718763 0.000779155 19 1 -0.000860049 0.000435328 -0.001495353 ------------------------------------------------------------------- Cartesian Forces: Max 0.037535688 RMS 0.012315942 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 = 0.000007776 at pt 29 Maximum DWI gradient std dev = 0.002779824 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 = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.42315 # 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 -0.692584 -0.998697 1.002772 2 6 0 0.649291 -0.595023 0.629212 3 6 0 0.937365 0.782421 0.496449 4 6 0 -0.178110 1.711196 0.713242 5 1 0 1.381393 -2.605112 0.260804 6 1 0 -1.136314 -0.520768 1.878008 7 6 0 1.600519 -1.543760 0.159981 8 6 0 2.152684 1.196052 -0.108004 9 1 0 -0.019865 2.754533 0.424933 10 6 0 3.059058 0.257412 -0.567409 11 6 0 2.776288 -1.122425 -0.430922 12 1 0 2.356217 2.260360 -0.221419 13 1 0 3.988632 0.566048 -1.040788 14 1 0 3.498025 -1.849341 -0.803552 15 16 0 -1.888770 -0.199034 -0.536185 16 8 0 -3.205734 -0.634562 -0.137678 17 8 0 -1.280543 1.257497 -0.413707 18 1 0 -0.752554 1.614223 1.639719 19 1 0 -0.890088 -2.067482 1.055761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450217 0.000000 3 C 2.466877 1.413494 0.000000 4 C 2.773452 2.451592 1.467619 0.000000 5 H 2.726254 2.170749 3.424627 4.611644 0.000000 6 H 1.091490 2.180228 2.811966 2.693789 3.646737 7 C 2.503140 1.423065 2.442151 3.750247 1.088416 8 C 3.761156 2.451861 1.418962 2.524365 3.896120 9 H 3.856577 3.421846 2.193315 1.093945 5.542225 10 C 4.256536 2.822326 2.430846 3.772640 3.419728 11 C 3.755511 2.434369 2.805369 4.250528 2.150018 12 H 4.627666 3.433713 2.170894 2.756445 4.985543 13 H 5.342130 3.910011 3.423470 4.663660 4.306750 14 H 4.641940 3.426574 3.895273 5.337795 2.486800 15 S 2.106825 2.820765 3.164906 2.852438 4.137435 16 O 2.783729 3.930764 4.424390 3.923411 5.008352 17 O 2.728098 2.871197 2.444013 1.640492 4.739263 18 H 2.690103 2.804829 2.203358 1.094417 4.925233 19 H 1.088171 2.172503 3.431379 3.860394 2.465893 6 7 8 9 10 6 H 0.000000 7 C 3.389452 0.000000 8 C 4.208232 2.807716 0.000000 9 H 3.753063 4.601214 2.726326 0.000000 10 C 4.918006 2.429126 1.383334 4.086579 0.000000 11 C 4.582751 1.381710 2.422498 4.856106 1.415110 12 H 4.933563 3.897162 1.089514 2.511523 2.150697 13 H 5.997134 3.405322 2.153532 4.796442 1.087866 14 H 5.516608 2.149954 3.401198 5.922869 2.164916 15 S 2.549123 3.803692 4.296854 3.624929 4.968936 16 O 2.891096 4.900542 5.662567 4.685324 6.342547 17 O 2.904304 4.059147 3.447358 2.129259 4.456000 18 H 2.182256 4.207069 3.416110 1.820122 4.608768 19 H 1.768910 2.698116 4.611232 4.940351 4.861642 11 12 13 14 15 11 C 0.000000 12 H 3.415200 0.000000 13 H 2.166254 2.491353 0.000000 14 H 1.090029 4.304909 2.476101 0.000000 15 S 4.756732 4.916057 5.948431 5.640262 0.000000 16 O 6.009042 6.270796 7.349556 6.845397 1.443221 17 O 4.703425 3.777398 5.351219 5.713067 1.583169 18 H 4.922350 3.680460 5.546407 6.002772 3.051795 19 H 4.067637 5.558768 5.927302 4.770761 2.650048 16 17 18 19 16 O 0.000000 17 O 2.713381 0.000000 18 H 3.772833 2.150020 0.000000 19 H 2.973176 3.656128 3.730265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228529 0.7116316 0.6015716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0055790308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.410968532773E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-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 -0.020462080 0.008954047 -0.023208329 2 6 0.001088249 -0.001003034 -0.008421202 3 6 -0.000777309 -0.003490270 -0.008749258 4 6 -0.035648119 -0.011979220 -0.031140165 5 1 0.000035386 0.000051777 0.000073507 6 1 0.001072990 -0.001005285 0.000603144 7 6 -0.002310786 0.001320761 0.003640696 8 6 -0.004271115 0.000081017 0.004268679 9 1 -0.001477104 -0.000598566 -0.001653495 10 6 0.000399855 -0.003078248 0.001983331 11 6 0.002484972 0.002779908 0.000689055 12 1 -0.000256738 -0.000058548 0.000158033 13 1 -0.000153844 0.000224133 0.000082772 14 1 -0.000141669 -0.000058676 0.000007053 15 16 0.026341604 -0.022215524 0.027087329 16 8 0.000319283 0.004598621 0.003650836 17 8 0.033275731 0.024330476 0.032044380 18 1 0.001435005 0.000710348 0.000503340 19 1 -0.000954310 0.000436280 -0.001619707 ------------------------------------------------------------------- Cartesian Forces: Max 0.035648119 RMS 0.012114256 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= -0.0010958608 Current lowest Hessian eigenvalue = 0.0002124872 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007737 at pt 29 Maximum DWI gradient std dev = 0.002569810 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69241 # 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 -0.702949 -0.994177 0.990746 2 6 0 0.649557 -0.595633 0.624746 3 6 0 0.936704 0.780771 0.491824 4 6 0 -0.195782 1.705205 0.697565 5 1 0 1.381716 -2.604894 0.261337 6 1 0 -1.130344 -0.526643 1.881306 7 6 0 1.599376 -1.543161 0.161817 8 6 0 2.150533 1.196114 -0.105826 9 1 0 -0.028386 2.751021 0.415310 10 6 0 3.059241 0.255925 -0.566306 11 6 0 2.777536 -1.121068 -0.430482 12 1 0 2.354703 2.260059 -0.220355 13 1 0 3.987704 0.567437 -1.040191 14 1 0 3.497229 -1.849695 -0.803417 15 16 0 -1.883546 -0.203389 -0.530853 16 8 0 -3.205524 -0.632638 -0.136234 17 8 0 -1.268244 1.266776 -0.401659 18 1 0 -0.744489 1.618466 1.642658 19 1 0 -0.896200 -2.064843 1.045470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456731 0.000000 3 C 2.467352 1.412306 0.000000 4 C 2.762216 2.452296 1.476290 0.000000 5 H 2.733547 2.169160 3.422556 4.610396 0.000000 6 H 1.092864 2.179851 2.812949 2.693658 3.640588 7 C 2.507829 1.419250 2.438996 3.749867 1.088374 8 C 3.760612 2.448881 1.415300 2.531759 3.895325 9 H 3.848723 3.421047 2.195254 1.096094 5.540571 10 C 4.259253 2.819633 2.429046 3.780603 3.418094 11 C 3.761617 2.432670 2.802909 4.254519 2.151433 12 H 4.626667 3.431719 2.169381 2.766841 4.984627 13 H 5.344677 3.907425 3.420699 4.670746 4.306836 14 H 4.646765 3.423676 3.892722 5.341216 2.485844 15 S 2.081927 2.811739 3.157254 2.828479 4.129980 16 O 2.768335 3.929645 4.421565 3.901190 5.009055 17 O 2.714822 2.863570 2.428232 1.597087 4.738321 18 H 2.693068 2.807444 2.202853 1.096268 4.926009 19 H 1.089342 2.173695 3.429807 3.850309 2.468891 6 7 8 9 10 6 H 0.000000 7 C 3.382503 0.000000 8 C 4.204847 2.806962 0.000000 9 H 3.755867 4.599334 2.727088 0.000000 10 C 4.914859 2.428596 1.386271 4.089318 0.000000 11 C 4.579217 1.384572 2.422368 4.856093 1.412061 12 H 4.932366 3.896288 1.089395 2.514802 2.152350 13 H 5.993878 3.406400 2.154872 4.797448 1.087957 14 H 5.511138 2.151159 3.402525 5.922994 2.163722 15 S 2.547611 3.795462 4.291043 3.614607 4.964209 16 O 2.896218 4.899485 5.659735 4.674137 6.342065 17 O 2.906424 4.054195 3.432279 2.099445 4.447028 18 H 2.192562 4.205054 3.408332 1.817104 4.604824 19 H 1.766212 2.698313 4.608894 4.933837 4.860997 11 12 13 14 15 11 C 0.000000 12 H 3.413937 0.000000 13 H 2.165018 2.490742 0.000000 14 H 1.089925 4.305277 2.477732 0.000000 15 S 4.751620 4.912000 5.943499 5.633592 0.000000 16 O 6.010171 6.268245 7.348459 6.844945 1.444854 17 O 4.697974 3.761014 5.340580 5.708199 1.598961 18 H 4.920123 3.672526 5.540397 6.000300 3.056266 19 H 4.070071 5.556569 5.927174 4.771466 2.631474 16 17 18 19 16 O 0.000000 17 O 2.726038 0.000000 18 H 3.780029 2.139448 0.000000 19 H 2.963210 3.651340 3.734489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327412 0.7136924 0.6023374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2772126713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.472198974554E-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=7.28D-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 -0.019182051 0.008419913 -0.022769887 2 6 -0.000228549 -0.001401517 -0.008668450 3 6 -0.001860500 -0.002709875 -0.008953385 4 6 -0.031639412 -0.010859899 -0.028319053 5 1 0.000068011 0.000023244 0.000099895 6 1 0.000894153 -0.000939619 0.000337734 7 6 -0.002021916 0.000943908 0.003366033 8 6 -0.003919716 0.000147840 0.004042881 9 1 -0.001246099 -0.000493498 -0.001433307 10 6 0.000298331 -0.002558032 0.002255050 11 6 0.002273349 0.002372194 0.001021636 12 1 -0.000234933 -0.000042876 0.000188211 13 1 -0.000148266 0.000222387 0.000112783 14 1 -0.000116811 -0.000053570 0.000039458 15 16 0.026971789 -0.022250303 0.027336810 16 8 0.000782285 0.005264905 0.003726027 17 8 0.029058128 0.022838675 0.029066318 18 1 0.001266437 0.000661706 0.000243025 19 1 -0.001014230 0.000414416 -0.001691781 ------------------------------------------------------------------- Cartesian Forces: Max 0.031639412 RMS 0.011357752 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 = 0.000007640 at pt 29 Maximum DWI gradient std dev = 0.002595926 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 2.96164 # 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 -0.713539 -0.989576 0.977844 2 6 0 0.649084 -0.596489 0.619678 3 6 0 0.935369 0.779361 0.486643 4 6 0 -0.212508 1.699481 0.682340 5 1 0 1.382288 -2.604850 0.262139 6 1 0 -1.125063 -0.532651 1.883131 7 6 0 1.598287 -1.542727 0.163654 8 6 0 2.148380 1.196212 -0.103590 9 1 0 -0.036005 2.747961 0.406364 10 6 0 3.059377 0.254610 -0.564927 11 6 0 2.778768 -1.119821 -0.429786 12 1 0 2.353199 2.259832 -0.218941 13 1 0 3.986750 0.568935 -1.039283 14 1 0 3.496556 -1.850030 -0.802994 15 16 0 -1.877689 -0.208166 -0.524976 16 8 0 -3.205075 -0.630212 -0.134607 17 8 0 -1.256878 1.276162 -0.389991 18 1 0 -0.736814 1.622740 1.644231 19 1 0 -0.903239 -2.062143 1.033759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462716 0.000000 3 C 2.467653 1.411602 0.000000 4 C 2.751251 2.453110 1.484096 0.000000 5 H 2.741137 2.167703 3.420968 4.609470 0.000000 6 H 1.094384 2.178986 2.813704 2.693895 3.634340 7 C 2.512651 1.415737 2.436365 3.749657 1.088330 8 C 3.760020 2.446382 1.411926 2.538653 3.894706 9 H 3.841201 3.420555 2.196679 1.098466 5.539400 10 C 4.261811 2.817299 2.427463 3.787950 3.416604 11 C 3.767571 2.431215 2.800866 4.258288 2.152726 12 H 4.625563 3.430141 2.167922 2.776537 4.983899 13 H 5.347006 3.905174 3.418136 4.677167 4.306952 14 H 4.651522 3.421032 3.890570 5.344380 2.484832 15 S 2.055314 2.801001 3.148313 2.805272 4.122025 16 O 2.752171 3.927419 4.417706 3.879475 5.010040 17 O 2.701807 2.856386 2.412726 1.555571 4.738431 18 H 2.696073 2.809876 2.201703 1.098190 4.926793 19 H 1.090648 2.174698 3.428405 3.840628 2.472562 6 7 8 9 10 6 H 0.000000 7 C 3.375424 0.000000 8 C 4.201363 2.806387 0.000000 9 H 3.758897 4.597806 2.727548 0.000000 10 C 4.911446 2.428175 1.389015 4.091650 0.000000 11 C 4.575396 1.387284 2.422354 4.856113 1.409278 12 H 4.931022 3.895604 1.089286 2.517453 2.153906 13 H 5.990377 3.407482 2.156061 4.797979 1.088041 14 H 5.505462 2.152271 3.403871 5.923095 2.162709 15 S 2.543760 3.786512 4.284749 3.605258 4.958869 16 O 2.899523 4.898360 5.656524 4.663444 6.341250 17 O 2.907965 4.050262 3.418216 2.071450 4.438945 18 H 2.203071 4.202974 3.400169 1.813717 4.600351 19 H 1.763515 2.698983 4.606823 4.927761 4.860604 11 12 13 14 15 11 C 0.000000 12 H 3.412861 0.000000 13 H 2.163932 2.490097 0.000000 14 H 1.089821 4.305735 2.479419 0.000000 15 S 4.745816 4.907656 5.938017 5.626323 0.000000 16 O 6.011092 6.265292 7.347023 6.844454 1.446536 17 O 4.693480 3.745601 5.330796 5.704277 1.614576 18 H 4.917571 3.664079 5.533878 5.997538 3.059292 19 H 4.072728 5.554559 5.927231 4.772510 2.610831 16 17 18 19 16 O 0.000000 17 O 2.737691 0.000000 18 H 3.785812 2.128061 0.000000 19 H 2.951941 3.646424 3.738815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1428192 0.7158830 0.6031276 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5620389834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= -0.000043 -0.000013 -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) = -0.527371779944E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-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=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017328336 0.007506900 -0.021652868 2 6 -0.001512965 -0.001600938 -0.008817053 3 6 -0.002800453 -0.002085448 -0.008919227 4 6 -0.025721259 -0.008760868 -0.023653823 5 1 0.000096896 -0.000004874 0.000134206 6 1 0.000686287 -0.000858679 0.000078032 7 6 -0.001706699 0.000537410 0.002958205 8 6 -0.003480701 0.000180032 0.003656294 9 1 -0.000946956 -0.000350895 -0.001157688 10 6 0.000174229 -0.001943374 0.002509549 11 6 0.001965917 0.001903653 0.001395613 12 1 -0.000204734 -0.000027208 0.000224926 13 1 -0.000132328 0.000211384 0.000153852 14 1 -0.000080757 -0.000042228 0.000085530 15 16 0.026861157 -0.021701721 0.026680950 16 8 0.001309668 0.005929873 0.003766250 17 8 0.022791560 0.020158780 0.024213397 18 1 0.001055377 0.000582412 0.000042802 19 1 -0.001025903 0.000365788 -0.001698947 ------------------------------------------------------------------- Cartesian Forces: Max 0.026861157 RMS 0.010114715 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 = 0.000007340 at pt 29 Maximum DWI gradient std dev = 0.002958809 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 3.23079 # 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 -0.724570 -0.984911 0.963643 2 6 0 0.647686 -0.597575 0.613635 3 6 0 0.933229 0.778075 0.480652 4 6 0 -0.227666 1.694465 0.668114 5 1 0 1.383165 -2.605017 0.263391 6 1 0 -1.120570 -0.539052 1.883302 7 6 0 1.597217 -1.542493 0.165497 8 6 0 2.146172 1.196335 -0.101274 9 1 0 -0.042357 2.745610 0.398239 10 6 0 3.059450 0.253495 -0.563139 11 6 0 2.779984 -1.118681 -0.428699 12 1 0 2.351705 2.259686 -0.216951 13 1 0 3.985806 0.570571 -1.037829 14 1 0 3.496100 -1.850307 -0.802053 15 16 0 -1.870919 -0.213585 -0.518351 16 8 0 -3.204270 -0.627017 -0.132668 17 8 0 -1.247124 1.285599 -0.379124 18 1 0 -0.729511 1.627065 1.644712 19 1 0 -0.911380 -2.059461 1.020198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468203 0.000000 3 C 2.467732 1.411253 0.000000 4 C 2.741042 2.454111 1.490836 0.000000 5 H 2.749117 2.166431 3.419789 4.609135 0.000000 6 H 1.096075 2.177661 2.814310 2.694914 3.627811 7 C 2.517663 1.412553 2.434182 3.749763 1.088282 8 C 3.759394 2.444314 1.408833 2.544641 3.894283 9 H 3.834304 3.420445 2.197670 1.100944 5.538908 10 C 4.264214 2.815266 2.426004 3.794405 3.415285 11 C 3.773381 2.429960 2.799126 4.261777 2.153900 12 H 4.624358 3.428921 2.166540 2.784954 4.983386 13 H 5.349118 3.903197 3.415709 4.682598 4.307119 14 H 4.656248 3.418621 3.888706 5.347264 2.483798 15 S 2.026170 2.787868 3.137618 2.783637 4.113287 16 O 2.734758 3.923697 4.412408 3.858847 5.011378 17 O 2.689108 2.849951 2.398069 1.517621 4.740056 18 H 2.699314 2.812262 2.200119 1.100061 4.927673 19 H 1.092133 2.175566 3.427143 3.831891 2.476959 6 7 8 9 10 6 H 0.000000 7 C 3.368102 0.000000 8 C 4.197823 2.806012 0.000000 9 H 3.762573 4.596759 2.727531 0.000000 10 C 4.907725 2.427882 1.391525 4.093420 0.000000 11 C 4.571175 1.389829 2.422442 4.856148 1.406784 12 H 4.929573 3.895137 1.089193 2.519149 2.155354 13 H 5.986597 3.408576 2.157074 4.797831 1.088119 14 H 5.499469 2.153290 3.405206 5.923160 2.161880 15 S 2.537103 3.776454 4.277715 3.597306 4.952646 16 O 2.900635 4.897068 5.652684 4.653404 6.339937 17 O 2.909285 4.047838 3.405823 2.046311 4.432344 18 H 2.214027 4.200933 3.391688 1.810254 4.595381 19 H 1.760782 2.700153 4.605056 4.922473 4.860474 11 12 13 14 15 11 C 0.000000 12 H 3.411982 0.000000 13 H 2.163011 2.489425 0.000000 14 H 1.089721 4.306278 2.481139 0.000000 15 S 4.739001 4.902904 5.931777 5.618206 0.000000 16 O 6.011710 6.261711 7.345116 6.843937 1.448276 17 O 4.690481 3.731852 5.322473 5.701837 1.629741 18 H 4.914744 3.655119 5.526882 5.994544 3.060988 19 H 4.075602 5.552774 5.927476 4.773911 2.587490 16 17 18 19 16 O 0.000000 17 O 2.747592 0.000000 18 H 3.790039 2.116703 0.000000 19 H 2.939106 3.641463 3.743470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530920 0.7182501 0.6039520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8575254814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.574191213999E-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=6.79D-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 -0.014926497 0.006188147 -0.019769016 2 6 -0.002640707 -0.001612507 -0.008867733 3 6 -0.003472976 -0.001635490 -0.008614454 4 6 -0.018426268 -0.005830167 -0.017545613 5 1 0.000117607 -0.000029802 0.000173795 6 1 0.000472733 -0.000775116 -0.000146228 7 6 -0.001409611 0.000138198 0.002427927 8 6 -0.002971440 0.000172042 0.003121278 9 1 -0.000606913 -0.000185760 -0.000846564 10 6 0.000047091 -0.001300318 0.002726719 11 6 0.001588514 0.001417236 0.001796791 12 1 -0.000166531 -0.000012898 0.000266348 13 1 -0.000103991 0.000189784 0.000206202 14 1 -0.000033664 -0.000025248 0.000147977 15 16 0.025853050 -0.020584246 0.024901316 16 8 0.001848200 0.006557480 0.003803624 17 8 0.014976151 0.016558940 0.017913203 18 1 0.000828436 0.000484658 -0.000069213 19 1 -0.000973183 0.000285067 -0.001626361 ------------------------------------------------------------------- Cartesian Forces: Max 0.025853050 RMS 0.008535847 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 = 0.000006465 at pt 29 Maximum DWI gradient std dev = 0.003687570 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 3.49973 # 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 -0.736100 -0.980384 0.947836 2 6 0 0.645085 -0.598879 0.606083 3 6 0 0.930116 0.776798 0.473545 4 6 0 -0.240193 1.690886 0.655825 5 1 0 1.384409 -2.605452 0.265362 6 1 0 -1.117028 -0.546242 1.881591 7 6 0 1.596110 -1.542526 0.167297 8 6 0 2.143873 1.196467 -0.098891 9 1 0 -0.046834 2.744366 0.391276 10 6 0 3.059443 0.252634 -0.560739 11 6 0 2.781167 -1.117663 -0.426991 12 1 0 2.350262 2.259635 -0.214038 13 1 0 3.984988 0.572337 -1.035418 14 1 0 3.496063 -1.850459 -0.800136 15 16 0 -1.862931 -0.219916 -0.510843 16 8 0 -3.202936 -0.622638 -0.130206 17 8 0 -1.240145 1.294940 -0.369764 18 1 0 -0.722559 1.631474 1.644507 19 1 0 -0.920623 -2.057068 1.004422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473096 0.000000 3 C 2.467573 1.411133 0.000000 4 C 2.732559 2.455447 1.496131 0.000000 5 H 2.757386 2.165416 3.418967 4.609807 0.000000 6 H 1.097946 2.175944 2.814929 2.697422 3.620736 7 C 2.522785 1.409770 2.432406 3.750416 1.088231 8 C 3.758797 2.442667 1.406062 2.549082 3.894105 9 H 3.828656 3.420845 2.198300 1.103265 5.539392 10 C 4.266413 2.813481 2.424567 3.799500 3.414211 11 C 3.778910 2.428832 2.797559 4.264863 2.154949 12 H 4.623127 3.428022 2.165270 2.791164 4.983149 13 H 5.350973 3.901440 3.413359 4.686536 4.307364 14 H 4.660863 3.416428 3.887007 5.349819 2.482818 15 S 1.993942 2.771512 3.124671 2.765060 4.103474 16 O 2.715776 3.917901 4.405117 3.840323 5.013159 17 O 2.677168 2.844806 2.385304 1.486106 4.743915 18 H 2.703209 2.814827 2.198399 1.101680 4.928783 19 H 1.093846 2.176334 3.426056 3.825136 2.481956 6 7 8 9 10 6 H 0.000000 7 C 3.360431 0.000000 8 C 4.194379 2.805883 0.000000 9 H 3.767553 4.596398 2.726803 0.000000 10 C 4.903681 2.427752 1.393698 4.094389 0.000000 11 C 4.566399 1.392138 2.422600 4.856173 1.404649 12 H 4.928155 3.894944 1.089120 2.519413 2.156663 13 H 5.982535 3.409679 2.157852 4.796744 1.088193 14 H 5.493018 2.154199 3.406452 5.923175 2.161237 15 S 2.527173 3.764855 4.269698 3.591516 4.945256 16 O 2.898996 4.895462 5.647875 4.644312 6.337890 17 O 2.910964 4.047714 3.396270 2.025835 4.428243 18 H 2.225818 4.199125 3.383061 1.807130 4.589973 19 H 1.758009 2.701754 4.603686 4.918661 4.860594 11 12 13 14 15 11 C 0.000000 12 H 3.411329 0.000000 13 H 2.162283 2.488769 0.000000 14 H 1.089635 4.306883 2.482810 0.000000 15 S 4.730817 4.897679 5.924610 5.609027 0.000000 16 O 6.011874 6.257199 7.342590 6.843460 1.450064 17 O 4.689870 3.721010 5.316697 5.701791 1.643944 18 H 4.911716 3.645683 5.519490 5.991403 3.061637 19 H 4.078563 5.551330 5.927878 4.775587 2.561074 16 17 18 19 16 O 0.000000 17 O 2.754458 0.000000 18 H 3.792479 2.106760 0.000000 19 H 2.924709 3.636817 3.748904 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1633522 0.7208300 0.6048090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1537019991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.611626774195E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.011983632 0.004431741 -0.016984108 2 6 -0.003450747 -0.001467508 -0.008771934 3 6 -0.003787446 -0.001320048 -0.008004644 4 6 -0.010964818 -0.002592723 -0.011076186 5 1 0.000124777 -0.000048320 0.000211099 6 1 0.000283618 -0.000700665 -0.000299805 7 6 -0.001176127 -0.000210205 0.001785705 8 6 -0.002414814 0.000127457 0.002463205 9 1 -0.000279043 -0.000029214 -0.000539988 10 6 -0.000049210 -0.000714819 0.002875850 11 6 0.001185043 0.000958880 0.002195545 12 1 -0.000121261 -0.000001600 0.000305842 13 1 -0.000061119 0.000156231 0.000268206 14 1 0.000023293 -0.000005191 0.000228561 15 16 0.023749293 -0.018832011 0.021729553 16 8 0.002317313 0.007089804 0.003867777 17 8 0.006829981 0.012605570 0.011295849 18 1 0.000614363 0.000385071 -0.000092088 19 1 -0.000839464 0.000167549 -0.001458440 ------------------------------------------------------------------- Cartesian Forces: Max 0.023749293 RMS 0.006887956 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 = 0.000004931 at pt 33 Maximum DWI gradient std dev = 0.004423393 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26849 NET REACTION COORDINATE UP TO THIS POINT = 3.76822 # 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 -0.747559 -0.976674 0.930912 2 6 0 0.641074 -0.600351 0.596535 3 6 0 0.925933 0.775463 0.465166 4 6 0 -0.248903 1.689586 0.646524 5 1 0 1.385999 -2.606209 0.268309 6 1 0 -1.114535 -0.554698 1.878043 7 6 0 1.594887 -1.542907 0.168868 8 6 0 2.141512 1.196578 -0.096571 9 1 0 -0.048805 2.744636 0.385890 10 6 0 3.059369 0.252083 -0.557515 11 6 0 2.782281 -1.116812 -0.424362 12 1 0 2.349014 2.259688 -0.209834 13 1 0 3.984582 0.574111 -1.031436 14 1 0 3.496807 -1.850399 -0.796483 15 16 0 -1.853684 -0.227255 -0.502730 16 8 0 -3.200891 -0.616583 -0.126939 17 8 0 -1.237371 1.303901 -0.362667 18 1 0 -0.715987 1.635997 1.644103 19 1 0 -0.930257 -2.055656 0.986820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477068 0.000000 3 C 2.467282 1.411122 0.000000 4 C 2.727358 2.457310 1.499584 0.000000 5 H 2.765230 2.164743 3.418496 4.611920 0.000000 6 H 1.099905 2.174055 2.815859 2.702364 3.612840 7 C 2.527525 1.407505 2.431076 3.751897 1.088178 8 C 3.758387 2.441446 1.403751 2.551339 3.894242 9 H 3.825370 3.421877 2.198645 1.105033 5.541121 10 C 4.268251 2.811872 2.423088 3.802735 3.413500 11 C 3.783672 2.427700 2.796067 4.267405 2.155852 12 H 4.622132 3.427406 2.164187 2.794198 4.983269 13 H 5.352466 3.899832 3.411112 4.688521 4.307714 14 H 4.664968 3.414429 3.885395 5.352019 2.482043 15 S 1.959713 2.751618 3.109428 2.751434 4.092611 16 O 2.695840 3.909523 4.395345 3.825035 5.015415 17 O 2.667262 2.841619 2.375803 1.464339 4.750701 18 H 2.708448 2.817848 2.196888 1.102816 4.930260 19 H 1.095767 2.176998 3.425318 3.821895 2.486847 6 7 8 9 10 6 H 0.000000 7 C 3.352432 0.000000 8 C 4.191409 2.806071 0.000000 9 H 3.774640 4.596939 2.725205 0.000000 10 C 4.899421 2.427825 1.395351 4.094336 0.000000 11 C 4.560945 1.394053 2.422769 4.856165 1.402990 12 H 4.927086 3.895106 1.089077 2.517857 2.157769 13 H 5.978317 3.410738 2.158320 4.794601 1.088265 14 H 5.486019 2.154937 3.407458 5.923151 2.160760 15 S 2.514288 3.751617 4.260734 3.588784 4.936685 16 O 2.894247 4.893369 5.641785 4.636424 6.334890 17 O 2.913805 4.050745 3.391043 2.012149 4.427896 18 H 2.238909 4.197843 3.374661 1.804802 4.584284 19 H 1.755310 2.703388 4.602882 4.917406 4.860838 11 12 13 14 15 11 C 0.000000 12 H 3.410938 0.000000 13 H 2.161779 2.488228 0.000000 14 H 1.089573 4.307481 2.484225 0.000000 15 S 4.721189 4.892172 5.916677 5.598985 0.000000 16 O 6.011408 6.251500 7.339406 6.843226 1.451813 17 O 4.692682 3.714707 5.314944 5.705282 1.656471 18 H 4.908604 3.635974 5.511938 5.988243 3.061855 19 H 4.081152 5.550477 5.928294 4.777153 2.532692 16 17 18 19 16 O 0.000000 17 O 2.756671 0.000000 18 H 3.792816 2.099823 0.000000 19 H 2.909840 3.633463 3.755827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1729460 0.7235840 0.6056634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4283818317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.640498988275E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.41D-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 -0.008649274 0.002315898 -0.013323142 2 6 -0.003738997 -0.001223014 -0.008411465 3 6 -0.003729883 -0.001054970 -0.007128590 4 6 -0.005208362 0.000009421 -0.005992174 5 1 0.000113649 -0.000056967 0.000229792 6 1 0.000156708 -0.000642873 -0.000345634 7 6 -0.001035382 -0.000456892 0.001070443 8 6 -0.001875869 0.000066549 0.001759007 9 1 -0.000041862 0.000077379 -0.000305215 10 6 -0.000067504 -0.000294399 0.002926339 11 6 0.000841715 0.000579071 0.002527180 12 1 -0.000074034 0.000004289 0.000328158 13 1 -0.000005551 0.000112742 0.000333105 14 1 0.000084714 0.000012141 0.000321239 15 16 0.020494070 -0.016376737 0.017131583 16 8 0.002606466 0.007446794 0.003963490 17 8 0.000311005 0.009156809 0.006176560 18 1 0.000442651 0.000303983 -0.000063906 19 1 -0.000624259 0.000020776 -0.001196769 ------------------------------------------------------------------- Cartesian Forces: Max 0.020494070 RMS 0.005433568 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 = 0.000003001 at pt 33 Maximum DWI gradient std dev = 0.004159561 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26808 NET REACTION COORDINATE UP TO THIS POINT = 4.03630 # 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 -0.757596 -0.974968 0.914601 2 6 0 0.635894 -0.601886 0.584973 3 6 0 0.920799 0.774124 0.455660 4 6 0 -0.253879 1.690716 0.640129 5 1 0 1.387719 -2.607268 0.272132 6 1 0 -1.112678 -0.564861 1.873527 7 6 0 1.593467 -1.543673 0.169868 8 6 0 2.139156 1.196645 -0.094537 9 1 0 -0.048460 2.746387 0.381847 10 6 0 3.059329 0.251810 -0.553336 11 6 0 2.783349 -1.116181 -0.420583 12 1 0 2.348148 2.259816 -0.204301 13 1 0 3.985037 0.575643 -1.025217 14 1 0 3.498790 -1.850100 -0.790203 15 16 0 -1.843686 -0.235278 -0.494951 16 8 0 -3.198078 -0.608475 -0.122605 17 8 0 -1.239320 1.312330 -0.357654 18 1 0 -0.709747 1.640729 1.643775 19 1 0 -0.938580 -2.056302 0.969021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479750 0.000000 3 C 2.467177 1.411133 0.000000 4 C 2.726709 2.459831 1.501346 0.000000 5 H 2.771199 2.164409 3.418408 4.615511 0.000000 6 H 1.101730 2.172383 2.817492 2.710431 3.603870 7 C 2.530918 1.405781 2.430297 3.754345 1.088129 8 C 3.758382 2.440542 1.402011 2.551560 3.894722 9 H 3.825596 3.423527 2.198803 1.106051 5.544031 10 C 4.269513 2.810264 2.421610 3.804229 3.413211 11 C 3.786944 2.426356 2.794664 4.269489 2.156612 12 H 4.621841 3.426968 2.163367 2.794187 4.983766 13 H 5.353490 3.898211 3.409097 4.688835 4.308144 14 H 4.667872 3.412523 3.883911 5.354041 2.481628 15 S 1.927063 2.729278 3.092723 2.743237 4.081267 16 O 2.676951 3.898724 4.383049 3.812657 5.018020 17 O 2.661283 2.840634 2.370076 1.452529 4.760380 18 H 2.715852 2.821548 2.195747 1.103458 4.932164 19 H 1.097725 2.177564 3.425221 3.823236 2.490157 6 7 8 9 10 6 H 0.000000 7 C 3.344211 0.000000 8 C 4.189344 2.806604 0.000000 9 H 3.784447 4.598421 2.722923 0.000000 10 C 4.895126 2.428073 1.396398 4.093389 0.000000 11 C 4.554769 1.395422 2.422902 4.856179 1.401852 12 H 4.926814 3.895648 1.089064 2.514767 2.158632 13 H 5.974125 3.411648 2.158491 4.791770 1.088336 14 H 5.478406 2.155433 3.408109 5.923207 2.160384 15 S 2.500537 3.737366 4.251325 3.589142 4.927497 16 O 2.887098 4.890709 5.634298 4.629218 6.330937 17 O 2.918570 4.057058 3.390681 2.005375 4.431860 18 H 2.253833 4.197334 3.366778 1.803398 4.578463 19 H 1.752951 2.704199 4.602747 4.919646 4.860888 11 12 13 14 15 11 C 0.000000 12 H 3.410797 0.000000 13 H 2.161459 2.487920 0.000000 14 H 1.089546 4.307977 2.485135 0.000000 15 S 4.710730 4.886865 5.908705 5.588996 0.000000 16 O 6.010327 6.244549 7.335802 6.843636 1.453373 17 O 4.699308 3.713647 5.318107 5.712946 1.667093 18 H 4.905491 3.626208 5.504446 5.985141 3.062575 19 H 4.082595 5.550508 5.928417 4.777827 2.505706 16 17 18 19 16 O 0.000000 17 O 2.753448 0.000000 18 H 3.790884 2.096189 0.000000 19 H 2.897099 3.632932 3.765062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1810169 0.7263758 0.6064492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6582374203 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.662738830659E-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=1.68D-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 -0.005358067 0.000177739 -0.009279094 2 6 -0.003411992 -0.000961836 -0.007645952 3 6 -0.003403929 -0.000781679 -0.006152683 4 6 -0.002202465 0.001306697 -0.003288152 5 1 0.000085742 -0.000055165 0.000210326 6 1 0.000112257 -0.000597635 -0.000285356 7 6 -0.000944460 -0.000577327 0.000364048 8 6 -0.001447243 0.000017157 0.001121903 9 1 0.000059330 0.000117681 -0.000192304 10 6 0.000019450 -0.000093030 0.002885351 11 6 0.000665669 0.000301683 0.002707427 12 1 -0.000036122 0.000003218 0.000314820 13 1 0.000052226 0.000068786 0.000389719 14 1 0.000140300 0.000021102 0.000405310 15 16 0.016459873 -0.013358311 0.011763427 16 8 0.002637613 0.007573501 0.004033976 17 8 -0.003388224 0.006708284 0.003573204 18 1 0.000328086 0.000251036 -0.000039867 19 1 -0.000368044 -0.000121902 -0.000886104 ------------------------------------------------------------------- Cartesian Forces: Max 0.016459873 RMS 0.004217553 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 = 0.000001738 at pt 33 Maximum DWI gradient std dev = 0.003465259 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26819 NET REACTION COORDINATE UP TO THIS POINT = 4.30450 # 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 -0.764879 -0.976341 0.900821 2 6 0 0.630265 -0.603430 0.571937 3 6 0 0.914920 0.772895 0.445182 4 6 0 -0.256788 1.693444 0.635146 5 1 0 1.389232 -2.608558 0.276116 6 1 0 -1.110433 -0.577079 1.869434 7 6 0 1.591855 -1.544792 0.169931 8 6 0 2.136783 1.196660 -0.092986 9 1 0 -0.047058 2.749026 0.377857 10 6 0 3.059531 0.251668 -0.548079 11 6 0 2.784609 -1.115796 -0.415571 12 1 0 2.347672 2.259943 -0.197966 13 1 0 3.986812 0.576769 -1.016154 14 1 0 3.502455 -1.849645 -0.780650 15 16 0 -1.833687 -0.243424 -0.488596 16 8 0 -3.194614 -0.598028 -0.116999 17 8 0 -1.245295 1.320355 -0.353432 18 1 0 -0.703577 1.645871 1.643389 19 1 0 -0.943805 -2.059888 0.952867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481099 0.000000 3 C 2.467622 1.411158 0.000000 4 C 2.730658 2.463024 1.502130 0.000000 5 H 2.773911 2.164274 3.418740 4.620120 0.000000 6 H 1.103190 2.171227 2.820103 2.721664 3.593591 7 C 2.532101 1.404432 2.430161 3.757670 1.088085 8 C 3.758887 2.439681 1.400768 2.550716 3.895479 9 H 3.829768 3.425696 2.198869 1.106543 5.547701 10 C 4.270062 2.808374 2.420249 3.804827 3.413222 11 C 3.788298 2.424642 2.793527 4.271526 2.157277 12 H 4.622645 3.426535 2.162806 2.792527 4.984542 13 H 5.354018 3.896320 3.407417 4.688485 4.308560 14 H 4.669062 3.410575 3.882747 5.356292 2.481615 15 S 1.900000 2.706546 3.075660 2.738771 4.070117 16 O 2.661333 3.886433 4.368495 3.800972 5.020799 17 O 2.660595 2.841651 2.367282 1.446937 4.772151 18 H 2.726016 2.826039 2.194839 1.103829 4.934516 19 H 1.099452 2.178089 3.425969 3.828895 2.490401 6 7 8 9 10 6 H 0.000000 7 C 3.335738 0.000000 8 C 4.188276 2.807425 0.000000 9 H 3.797176 4.600668 2.720421 0.000000 10 C 4.890787 2.428349 1.396991 4.092072 0.000000 11 C 4.547837 1.396249 2.423055 4.856410 1.401107 12 H 4.927609 3.896488 1.089066 2.511077 2.159280 13 H 5.969915 3.412277 2.158498 4.788953 1.088409 14 H 5.470019 2.155674 3.408507 5.923593 2.160044 15 S 2.488921 3.723111 4.242049 3.591315 4.918561 16 O 2.879264 4.887635 5.625413 4.621121 6.326306 17 O 2.925676 4.066005 3.394345 2.002911 4.439764 18 H 2.271153 4.197669 3.359231 1.802648 4.572452 19 H 1.751165 2.703310 4.603144 4.925489 4.860332 11 12 13 14 15 11 C 0.000000 12 H 3.410848 0.000000 13 H 2.161196 2.487827 0.000000 14 H 1.089550 4.308336 2.485468 0.000000 15 S 4.700535 4.882118 5.901630 5.580292 0.000000 16 O 6.009022 6.236304 7.332224 6.845269 1.454631 17 O 4.709439 3.717042 5.326073 5.724731 1.676270 18 H 4.902404 3.616323 5.496898 5.982082 3.064628 19 H 4.082279 5.551502 5.927899 4.776873 2.483797 16 17 18 19 16 O 0.000000 17 O 2.745167 0.000000 18 H 3.786729 2.094448 0.000000 19 H 2.889254 3.636393 3.777191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1872136 0.7290451 0.6071010 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8352669278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.680017711947E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-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 -0.002647028 -0.001485945 -0.005689393 2 6 -0.002639449 -0.000758925 -0.006454323 3 6 -0.002948834 -0.000533135 -0.005233198 4 6 -0.001184487 0.001512031 -0.002294205 5 1 0.000051752 -0.000047826 0.000147371 6 1 0.000123620 -0.000548712 -0.000180895 7 6 -0.000791933 -0.000597425 -0.000241970 8 6 -0.001157159 -0.000015889 0.000601738 9 1 0.000057999 0.000108712 -0.000178165 10 6 0.000194300 -0.000045064 0.002799559 11 6 0.000702392 0.000108160 0.002693860 12 1 -0.000018061 -0.000002552 0.000259433 13 1 0.000099263 0.000036799 0.000429535 14 1 0.000181280 0.000023263 0.000454247 15 16 0.012332602 -0.010193804 0.006811364 16 8 0.002424455 0.007466306 0.003982487 17 8 -0.004900739 0.004978377 0.002729051 18 1 0.000258124 0.000214220 -0.000038487 19 1 -0.000138097 -0.000218591 -0.000598010 ------------------------------------------------------------------- Cartesian Forces: Max 0.012332602 RMS 0.003222960 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 = 0.000001002 at pt 33 Maximum DWI gradient std dev = 0.003492331 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26824 NET REACTION COORDINATE UP TO THIS POINT = 4.57274 # 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 -0.768792 -0.981003 0.890551 2 6 0 0.625121 -0.605024 0.558536 3 6 0 0.908584 0.771815 0.433944 4 6 0 -0.259230 1.696635 0.630201 5 1 0 1.390305 -2.610008 0.278985 6 1 0 -1.106993 -0.591110 1.866647 7 6 0 1.590315 -1.546191 0.168807 8 6 0 2.134329 1.196612 -0.092106 9 1 0 -0.046016 2.751728 0.372513 10 6 0 3.060265 0.251531 -0.541640 11 6 0 2.786507 -1.115670 -0.409465 12 1 0 2.347269 2.259984 -0.191969 13 1 0 3.990215 0.577581 -1.003903 14 1 0 3.508096 -1.849125 -0.767954 15 16 0 -1.824441 -0.251090 -0.484321 16 8 0 -3.190802 -0.585191 -0.110139 17 8 0 -1.254395 1.327829 -0.348891 18 1 0 -0.697289 1.651383 1.642689 19 1 0 -0.945108 -2.066417 0.939418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481415 0.000000 3 C 2.468695 1.411226 0.000000 4 C 2.738099 2.466748 1.502530 0.000000 5 H 2.772971 2.164167 3.419473 4.625094 0.000000 6 H 1.104156 2.170615 2.823606 2.735193 3.582334 7 C 2.530956 1.403311 2.430680 3.761598 1.088049 8 C 3.759752 2.438634 1.399869 2.549682 3.896362 9 H 3.837193 3.428237 2.198883 1.106835 5.551574 10 C 4.269894 2.806065 2.419131 3.805337 3.413298 11 C 3.787919 2.422679 2.792944 4.273931 2.157867 12 H 4.624466 3.425977 2.162459 2.790549 4.985419 13 H 5.354091 3.894050 3.406110 4.688322 4.308835 14 H 4.668624 3.408652 3.882184 5.359104 2.481947 15 S 1.880808 2.685735 3.059243 2.735997 4.059768 16 O 2.650317 3.874118 4.352294 3.788001 5.023728 17 O 2.665095 2.844630 2.366529 1.443950 4.784895 18 H 2.738664 2.831171 2.193976 1.104118 4.937326 19 H 1.100726 2.178615 3.427425 3.837526 2.487130 6 7 8 9 10 6 H 0.000000 7 C 3.327207 0.000000 8 C 4.187939 2.808379 0.000000 9 H 3.812174 4.603388 2.718118 0.000000 10 C 4.886300 2.428435 1.397360 4.090922 0.000000 11 C 4.540396 1.396647 2.423365 4.857103 1.400590 12 H 4.929357 3.897448 1.089072 2.507641 2.159749 13 H 5.965520 3.412503 2.158445 4.786711 1.088486 14 H 5.461023 2.155731 3.408888 5.924544 2.159752 15 S 2.481411 3.710043 4.233383 3.593588 4.910832 16 O 2.872279 4.884712 5.615351 4.610603 6.321562 17 O 2.934734 4.076809 3.400972 2.002022 4.451052 18 H 2.290587 4.198801 3.351775 1.802294 4.566190 19 H 1.749998 2.700527 4.603731 4.933991 4.858954 11 12 13 14 15 11 C 0.000000 12 H 3.411052 0.000000 13 H 2.160872 2.487768 0.000000 14 H 1.089569 4.308602 2.485360 0.000000 15 S 4.691902 4.877922 5.896345 5.574057 0.000000 16 O 6.008264 6.226713 7.329247 6.848758 1.455534 17 O 4.722631 3.723643 5.338338 5.740206 1.684126 18 H 4.899465 3.606342 5.489098 5.979132 3.068232 19 H 4.080240 5.553155 5.926605 4.774239 2.468941 16 17 18 19 16 O 0.000000 17 O 2.732457 0.000000 18 H 3.780513 2.093190 0.000000 19 H 2.887688 3.643666 3.791839 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918613 0.7313906 0.6075477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9605220125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.693663037651E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=7.95D-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=7.31D-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 -0.000870570 -0.002328009 -0.003239312 2 6 -0.001751934 -0.000648345 -0.005052436 3 6 -0.002453278 -0.000381862 -0.004411614 4 6 -0.000967553 0.001190160 -0.001982143 5 1 0.000026843 -0.000042088 0.000060093 6 1 0.000140295 -0.000481312 -0.000098341 7 6 -0.000513566 -0.000561177 -0.000664962 8 6 -0.000962876 -0.000049754 0.000185858 9 1 0.000017738 0.000074887 -0.000199488 10 6 0.000418783 -0.000039095 0.002698899 11 6 0.000897350 -0.000013631 0.002517471 12 1 -0.000021543 -0.000007949 0.000174294 13 1 0.000129009 0.000022872 0.000449050 14 1 0.000203991 0.000025161 0.000454645 15 16 0.008746242 -0.007409960 0.003287101 16 8 0.002035708 0.007136483 0.003758870 17 8 -0.005300269 0.003586295 0.002499504 18 1 0.000212072 0.000177489 -0.000048311 19 1 0.000013558 -0.000250164 -0.000389179 ------------------------------------------------------------------- Cartesian Forces: Max 0.008746242 RMS 0.002491751 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003271861 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26827 NET REACTION COORDINATE UP TO THIS POINT = 4.84101 # 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 -0.769802 -0.987972 0.883242 2 6 0 0.621173 -0.606788 0.545980 3 6 0 0.902213 0.770755 0.422376 4 6 0 -0.261903 1.699381 0.624749 5 1 0 1.391074 -2.611591 0.279587 6 1 0 -1.102447 -0.605904 1.864931 7 6 0 1.589328 -1.547765 0.166555 8 6 0 2.131800 1.196453 -0.092073 9 1 0 -0.046096 2.753776 0.365279 10 6 0 3.061829 0.251411 -0.534057 11 6 0 2.789486 -1.115748 -0.402612 12 1 0 2.346392 2.259891 -0.187677 13 1 0 3.995305 0.578411 -0.988669 14 1 0 3.515680 -1.848513 -0.753166 15 16 0 -1.816528 -0.257859 -0.481982 16 8 0 -3.187113 -0.570376 -0.102354 17 8 0 -1.265767 1.334284 -0.343719 18 1 0 -0.690920 1.656825 1.641530 19 1 0 -0.943145 -2.074823 0.928455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481167 0.000000 3 C 2.470051 1.411343 0.000000 4 C 2.747116 2.470717 1.502820 0.000000 5 H 2.769463 2.164012 3.420474 4.629898 0.000000 6 H 1.104692 2.170369 2.827511 2.749346 3.571239 7 C 2.528340 1.402399 2.431688 3.765761 1.088029 8 C 3.760618 2.437373 1.399200 2.548840 3.897180 9 H 3.846129 3.430932 2.198845 1.107089 5.555174 10 C 4.269215 2.803531 2.418351 3.806132 3.413242 11 C 3.786591 2.420836 2.793080 4.276843 2.158356 12 H 4.626677 3.425271 2.162254 2.788800 4.986212 13 H 5.353863 3.891608 3.405182 4.688658 4.308899 14 H 4.667303 3.407027 3.882354 5.362493 2.482503 15 S 1.868832 2.668490 3.044251 2.733588 4.050771 16 O 2.643705 3.863250 4.335500 3.773238 5.027150 17 O 2.672879 2.849537 2.367404 1.441863 4.797628 18 H 2.752485 2.836505 2.193063 1.104405 4.940543 19 H 1.101517 2.179106 3.429108 3.847200 2.481477 6 7 8 9 10 6 H 0.000000 7 C 3.319223 0.000000 8 C 4.187925 2.809252 0.000000 9 H 3.827830 4.606230 2.716184 0.000000 10 C 4.881734 2.428198 1.397644 4.090211 0.000000 11 C 4.533082 1.396770 2.423893 4.858332 1.400204 12 H 4.931579 3.898316 1.089077 2.504731 2.160051 13 H 5.960933 3.412315 2.158359 4.785218 1.088568 14 H 5.452120 2.155729 3.409397 5.926063 2.159553 15 S 2.477710 3.699231 4.225677 3.594750 4.905143 16 O 2.866584 4.882826 5.604697 4.597244 6.317513 17 O 2.944339 4.088783 3.409660 2.001308 4.465078 18 H 2.310672 4.200533 3.344409 1.802198 4.559768 19 H 1.749311 2.696609 4.604130 4.943403 4.856966 11 12 13 14 15 11 C 0.000000 12 H 3.411373 0.000000 13 H 2.160472 2.487545 0.000000 14 H 1.089583 4.308827 2.485047 0.000000 15 S 4.685897 4.873970 5.893512 5.571010 0.000000 16 O 6.008936 6.215896 7.327510 6.854533 1.456121 17 O 4.738269 3.732129 5.354081 5.758478 1.690377 18 H 4.896825 3.596519 5.481024 5.976407 3.072835 19 H 4.077265 5.554867 5.924804 4.770763 2.460384 16 17 18 19 16 O 0.000000 17 O 2.716166 0.000000 18 H 3.772603 2.091816 0.000000 19 H 2.891595 3.653015 3.807531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958919 0.7332116 0.6077236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0416420107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.704774245673E-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=5.86D-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 0.000025604 -0.002431829 -0.001970464 2 6 -0.001014975 -0.000612278 -0.003784110 3 6 -0.001968331 -0.000342241 -0.003681475 4 6 -0.000907614 0.000747637 -0.001822452 5 1 0.000020231 -0.000039998 -0.000018614 6 1 0.000137612 -0.000399908 -0.000059386 7 6 -0.000160890 -0.000500936 -0.000870183 8 6 -0.000809414 -0.000091454 -0.000132854 9 1 -0.000018106 0.000036726 -0.000212560 10 6 0.000647430 -0.000007840 0.002574861 11 6 0.001133947 -0.000058208 0.002266257 12 1 -0.000037299 -0.000009659 0.000084150 13 1 0.000142572 0.000023353 0.000448050 14 1 0.000211018 0.000029469 0.000418309 15 16 0.005940159 -0.005304889 0.001358426 16 8 0.001553026 0.006610750 0.003407539 17 8 -0.005154452 0.002446809 0.002322357 18 1 0.000178077 0.000137663 -0.000059164 19 1 0.000081406 -0.000233167 -0.000268686 ------------------------------------------------------------------- Cartesian Forces: Max 0.006610750 RMS 0.001985809 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003179146 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26858 NET REACTION COORDINATE UP TO THIS POINT = 5.10959 # 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 -0.768978 -0.995908 0.877453 2 6 0 0.618586 -0.608858 0.534717 3 6 0 0.896172 0.769500 0.410850 4 6 0 -0.264840 1.701226 0.618753 5 1 0 1.392056 -2.613313 0.277677 6 1 0 -1.097331 -0.620439 1.863454 7 6 0 1.589321 -1.549426 0.163501 8 6 0 2.129265 1.196146 -0.092939 9 1 0 -0.047265 2.754814 0.356433 10 6 0 3.064432 0.251433 -0.525463 11 6 0 2.793800 -1.115872 -0.395263 12 1 0 2.344616 2.259680 -0.185899 13 1 0 4.001963 0.579632 -0.970969 14 1 0 3.524999 -1.847671 -0.737337 15 16 0 -1.810218 -0.263678 -0.480897 16 8 0 -3.184006 -0.554184 -0.093996 17 8 0 -1.278560 1.339441 -0.338070 18 1 0 -0.684511 1.661739 1.639878 19 1 0 -0.939337 -2.083837 0.918868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480746 0.000000 3 C 2.471256 1.411477 0.000000 4 C 2.756014 2.474670 1.503092 0.000000 5 H 2.765104 2.163832 3.421558 4.634316 0.000000 6 H 1.104984 2.170264 2.831262 2.762689 3.561359 7 C 2.525407 1.401712 2.432911 3.769868 1.088029 8 C 3.761192 2.436009 1.398695 2.548205 3.897796 9 H 3.854899 3.433574 2.198751 1.107338 5.558295 10 C 4.268379 2.801115 2.417938 3.807254 3.413012 11 C 3.785180 2.419398 2.793822 4.280135 2.158719 12 H 4.628610 3.424466 2.162113 2.787220 4.986816 13 H 5.353585 3.889324 3.404616 4.689435 4.308786 14 H 4.665971 3.405880 3.883124 5.366240 2.483125 15 S 1.861573 2.655129 3.031042 2.730984 4.043609 16 O 2.640302 3.854605 4.319127 3.757182 5.031749 17 O 2.681608 2.856009 2.369635 1.440148 4.809948 18 H 2.766136 2.841663 2.192068 1.104708 4.944066 19 H 1.101966 2.179509 3.430555 3.856387 2.475250 6 7 8 9 10 6 H 0.000000 7 C 3.312243 0.000000 8 C 4.187884 2.809887 0.000000 9 H 3.842666 4.608917 2.714529 0.000000 10 C 4.877228 2.427698 1.397890 4.089904 0.000000 11 C 4.526385 1.396767 2.424548 4.859930 1.399899 12 H 4.933754 3.898953 1.089092 2.502074 2.160207 13 H 5.956251 3.411855 2.158246 4.784314 1.088648 14 H 5.443909 2.155762 3.410006 5.927923 2.159456 15 S 2.476180 3.691241 4.219137 3.594498 4.901993 16 O 2.861855 4.882772 5.594149 4.581648 6.314916 17 O 2.953080 4.101446 3.419633 2.000426 4.481122 18 H 2.329966 4.202568 3.337180 1.802256 4.553267 19 H 1.748925 2.692635 4.604167 4.952239 4.854868 11 12 13 14 15 11 C 0.000000 12 H 3.411737 0.000000 13 H 2.160053 2.487106 0.000000 14 H 1.089585 4.309028 2.484729 0.000000 15 S 4.683007 4.870010 5.893453 5.571296 0.000000 16 O 6.011691 6.204187 7.327536 6.862780 1.456496 17 O 4.755623 3.741309 5.372317 5.778518 1.695007 18 H 4.894443 3.587005 5.472707 5.973867 3.077683 19 H 4.074336 5.556167 5.923006 4.767503 2.455759 16 17 18 19 16 O 0.000000 17 O 2.697427 0.000000 18 H 3.763523 2.090227 0.000000 19 H 2.899012 3.662485 3.822843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2003434 0.7344015 0.6075866 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0900654757 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.714045236547E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 0.000368767 -0.002158522 -0.001441319 2 6 -0.000506476 -0.000609389 -0.002846128 3 6 -0.001525249 -0.000365295 -0.003051961 4 6 -0.000813895 0.000364092 -0.001663715 5 1 0.000029380 -0.000037939 -0.000067739 6 1 0.000122956 -0.000321200 -0.000050045 7 6 0.000174145 -0.000430961 -0.000896125 8 6 -0.000660771 -0.000127283 -0.000347751 9 1 -0.000036207 0.000005237 -0.000207380 10 6 0.000834384 0.000056019 0.002409488 11 6 0.001321525 -0.000035953 0.002021559 12 1 -0.000052540 -0.000008864 0.000011083 13 1 0.000143688 0.000030338 0.000429128 14 1 0.000208413 0.000034970 0.000369783 15 16 0.003772170 -0.003814340 0.000510829 16 8 0.001047620 0.005935435 0.003013152 17 8 -0.004675708 0.001580621 0.002081794 18 1 0.000152071 0.000099803 -0.000066740 19 1 0.000095725 -0.000196769 -0.000207913 ------------------------------------------------------------------- Cartesian Forces: Max 0.005935435 RMS 0.001615175 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003648890 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 5.37843 # 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 -0.767216 -1.003969 0.871962 2 6 0 0.617172 -0.611315 0.524459 3 6 0 0.890687 0.767887 0.399495 4 6 0 -0.267810 1.702068 0.612333 5 1 0 1.393852 -2.615159 0.273818 6 1 0 -1.091950 -0.634289 1.861564 7 6 0 1.590523 -1.551107 0.160027 8 6 0 2.126849 1.195699 -0.094617 9 1 0 -0.049101 2.754800 0.346520 10 6 0 3.068162 0.251747 -0.516027 11 6 0 2.799532 -1.115851 -0.387447 12 1 0 2.341879 2.259410 -0.186654 13 1 0 4.010002 0.581496 -0.951361 14 1 0 3.535916 -1.846443 -0.720849 15 16 0 -1.805677 -0.268650 -0.480430 16 8 0 -3.181850 -0.537185 -0.085250 17 8 0 -1.291952 1.343307 -0.332199 18 1 0 -0.677993 1.665863 1.637766 19 1 0 -0.934819 -2.092726 0.909567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480361 0.000000 3 C 2.472112 1.411603 0.000000 4 C 2.763956 2.478438 1.503366 0.000000 5 H 2.761145 2.163664 3.422567 4.638336 0.000000 6 H 1.105182 2.170133 2.834535 2.774590 3.553025 7 C 2.522924 1.401225 2.434101 3.773742 1.088042 8 C 3.761440 2.434682 1.398309 2.547661 3.898162 9 H 3.862658 3.436031 2.198597 1.107580 5.560922 10 C 4.267723 2.799078 2.417846 3.808587 3.412670 11 C 3.784221 2.418435 2.794895 4.283552 2.158966 12 H 4.629987 3.423646 2.161983 2.785585 4.987204 13 H 5.353505 3.887433 3.404362 4.690468 4.308585 14 H 4.665164 3.405202 3.884215 5.370068 2.483692 15 S 1.856895 2.645263 3.019777 2.728167 4.038809 16 O 2.639053 3.848352 4.303923 3.740657 5.038249 17 O 2.689806 2.863418 2.372846 1.438651 4.821851 18 H 2.778924 2.846479 2.190989 1.105022 4.947731 19 H 1.102223 2.179808 3.431581 3.864416 2.469781 6 7 8 9 10 6 H 0.000000 7 C 3.306273 0.000000 8 C 4.187621 2.810237 0.000000 9 H 3.856011 4.611288 2.712960 0.000000 10 C 4.872836 2.427086 1.398107 4.089815 0.000000 11 C 4.520353 1.396739 2.425184 4.861621 1.399650 12 H 4.935572 3.899328 1.089123 2.499293 2.160251 13 H 5.951520 3.411313 2.158129 4.783728 1.088721 14 H 5.436480 2.155857 3.410611 5.929844 2.159432 15 S 2.475487 3.686333 4.214016 3.593140 4.901671 16 O 2.857831 4.885054 5.584377 4.564834 6.314320 17 O 2.960319 4.114436 3.430224 1.999413 4.498432 18 H 2.347796 4.204613 3.330066 1.802389 4.546671 19 H 1.748721 2.689333 4.603904 4.959841 4.853115 11 12 13 14 15 11 C 0.000000 12 H 3.412060 0.000000 13 H 2.159681 2.486525 0.000000 14 H 1.089579 4.309189 2.484508 0.000000 15 S 4.683412 4.866169 5.896324 5.574930 0.000000 16 O 6.016903 6.192157 7.329689 6.873611 1.456754 17 O 4.773966 3.750354 5.392071 5.799471 1.698320 18 H 4.892096 3.577769 5.464130 5.971297 3.082331 19 H 4.072089 5.556935 5.921635 4.765121 2.453107 16 17 18 19 16 O 0.000000 17 O 2.677490 0.000000 18 H 3.753866 2.088481 0.000000 19 H 2.908353 3.670946 3.837085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2058570 0.7349238 0.6071050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134160131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.721852395789E-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=8.90D-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 0.000447198 -0.001796715 -0.001249863 2 6 -0.000193459 -0.000606467 -0.002232925 3 6 -0.001139983 -0.000399283 -0.002534529 4 6 -0.000667292 0.000087215 -0.001483751 5 1 0.000045956 -0.000033718 -0.000086255 6 1 0.000107647 -0.000256826 -0.000052562 7 6 0.000438652 -0.000356800 -0.000812933 8 6 -0.000503484 -0.000143562 -0.000460603 9 1 -0.000039300 -0.000016328 -0.000188913 10 6 0.000951947 0.000133427 0.002200984 11 6 0.001428685 0.000023033 0.001820285 12 1 -0.000059518 -0.000007874 -0.000035018 13 1 0.000135646 0.000037831 0.000396520 14 1 0.000200421 0.000040647 0.000326454 15 16 0.002049213 -0.002738093 0.000212118 16 8 0.000571887 0.005162715 0.002640555 17 8 -0.003993855 0.000962771 0.001788674 18 1 0.000132392 0.000067575 -0.000070005 19 1 0.000087247 -0.000159549 -0.000178232 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162715 RMS 0.001323416 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004428278 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26894 NET REACTION COORDINATE UP TO THIS POINT = 5.64736 # 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 -0.765047 -1.011847 0.866019 2 6 0 0.616648 -0.614169 0.514653 3 6 0 0.885896 0.765853 0.388282 4 6 0 -0.270522 1.701980 0.605631 5 1 0 1.396924 -2.617071 0.268868 6 1 0 -1.086327 -0.647546 1.858935 7 6 0 1.593011 -1.552745 0.156460 8 6 0 2.124727 1.195174 -0.096914 9 1 0 -0.051132 2.753853 0.336059 10 6 0 3.072997 0.252466 -0.505936 11 6 0 2.806661 -1.115523 -0.379044 12 1 0 2.338446 2.259153 -0.189404 13 1 0 4.019190 0.584105 -0.930403 14 1 0 3.548391 -1.844709 -0.703532 15 16 0 -1.803100 -0.272836 -0.480170 16 8 0 -3.180923 -0.519943 -0.076130 17 8 0 -1.305171 1.346008 -0.326381 18 1 0 -0.671237 1.669078 1.635250 19 1 0 -0.930183 -2.101266 0.899733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480097 0.000000 3 C 2.472663 1.411710 0.000000 4 C 2.770778 2.481913 1.503621 0.000000 5 H 2.758160 2.163528 3.423387 4.641980 0.000000 6 H 1.105359 2.169869 2.837284 2.785064 3.545966 7 C 2.521206 1.400897 2.435087 3.777267 1.088060 8 C 3.761513 2.433525 1.398012 2.547084 3.898295 9 H 3.869242 3.438226 2.198384 1.107808 5.563111 10 C 4.267473 2.797554 2.417975 3.809959 3.412299 11 C 3.783917 2.417894 2.796016 4.286836 2.159119 12 H 4.630878 3.422903 2.161844 2.783745 4.987388 13 H 5.353795 3.886045 3.404335 4.691553 4.308371 14 H 4.665071 3.404896 3.885353 5.373732 2.484132 15 S 1.853622 2.638438 3.010611 2.725373 4.036910 16 O 2.639332 3.844404 4.290450 3.724537 5.047143 17 O 2.696856 2.871066 2.376573 1.437311 4.833387 18 H 2.790677 2.850895 2.189842 1.105338 4.951299 19 H 1.102379 2.180006 3.432214 3.871217 2.465658 6 7 8 9 10 6 H 0.000000 7 C 3.301009 0.000000 8 C 4.187103 2.810335 0.000000 9 H 3.867854 4.613269 2.711329 0.000000 10 C 4.868533 2.426503 1.398290 4.089752 0.000000 11 C 4.514744 1.396737 2.425687 4.863171 1.399440 12 H 4.936969 3.899470 1.089165 2.496182 2.160220 13 H 5.946737 3.410828 2.158032 4.783227 1.088779 14 H 5.429553 2.156001 3.411113 5.931617 2.159441 15 S 2.474991 3.684702 4.210672 3.591165 4.904378 16 O 2.854486 4.889910 5.576018 4.547882 6.316080 17 O 2.966101 4.127392 3.440873 1.998366 4.516241 18 H 2.364124 4.206398 3.323010 1.802545 4.539907 19 H 1.748642 2.686975 4.603509 4.966149 4.851949 11 12 13 14 15 11 C 0.000000 12 H 3.412276 0.000000 13 H 2.159389 2.485914 0.000000 14 H 1.089572 4.309290 2.484404 0.000000 15 S 4.687243 4.862912 5.902213 5.582036 0.000000 16 O 6.024752 6.180586 7.334190 6.887111 1.456951 17 O 4.792607 3.758796 5.412409 5.820651 1.700658 18 H 4.889495 3.568718 5.455259 5.968405 3.086607 19 H 4.070744 5.557284 5.920888 4.763811 2.451381 16 17 18 19 16 O 0.000000 17 O 2.657601 0.000000 18 H 3.744216 2.086683 0.000000 19 H 2.918685 3.677998 3.850134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2126628 0.7347698 0.6062507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1142400637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000393 -0.000192 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) = -0.728438312163E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-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=6.43D-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 0.000420409 -0.001471719 -0.001191095 2 6 -0.000016703 -0.000587146 -0.001851019 3 6 -0.000816608 -0.000416300 -0.002119486 4 6 -0.000493651 -0.000090191 -0.001293468 5 1 0.000062337 -0.000027918 -0.000083772 6 1 0.000095418 -0.000210028 -0.000058134 7 6 0.000619266 -0.000282178 -0.000680950 8 6 -0.000341482 -0.000139807 -0.000487722 9 1 -0.000033908 -0.000028616 -0.000163975 10 6 0.000998836 0.000203591 0.001964925 11 6 0.001458747 0.000088551 0.001663519 12 1 -0.000057114 -0.000007432 -0.000055770 13 1 0.000121825 0.000042991 0.000355271 14 1 0.000188456 0.000045859 0.000293480 15 16 0.000670849 -0.001917251 0.000150104 16 8 0.000162062 0.004344800 0.002327761 17 8 -0.003228523 0.000539371 0.001464734 18 1 0.000116897 0.000041696 -0.000069610 19 1 0.000072887 -0.000128274 -0.000164791 ------------------------------------------------------------------- Cartesian Forces: Max 0.004344800 RMS 0.001089531 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005369961 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 5.91630 # 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 -0.762753 -1.019496 0.859165 2 6 0 0.616758 -0.617357 0.504814 3 6 0 0.881899 0.763427 0.377168 4 6 0 -0.272722 1.701099 0.598789 5 1 0 1.401492 -2.618969 0.263615 6 1 0 -1.080417 -0.660584 1.855403 7 6 0 1.596742 -1.554280 0.153043 8 6 0 2.123096 1.194646 -0.099579 9 1 0 -0.052988 2.752161 0.325501 10 6 0 3.078838 0.253641 -0.495395 11 6 0 2.815083 -1.114799 -0.369917 12 1 0 2.334752 2.258971 -0.193375 13 1 0 4.029264 0.587438 -0.908672 14 1 0 3.562351 -1.842424 -0.685054 15 16 0 -1.802681 -0.276208 -0.479888 16 8 0 -3.181392 -0.503076 -0.066524 17 8 0 -1.317525 1.347696 -0.320934 18 1 0 -0.664188 1.671316 1.632377 19 1 0 -0.925668 -2.109476 0.888673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479976 0.000000 3 C 2.473058 1.411793 0.000000 4 C 2.776610 2.485005 1.503826 0.000000 5 H 2.756256 2.163431 3.423956 4.645247 0.000000 6 H 1.105540 2.169415 2.839660 2.794458 3.539623 7 C 2.520281 1.400691 2.435775 3.780354 1.088077 8 C 3.761613 2.432632 1.397786 2.546400 3.898241 9 H 3.874785 3.440112 2.198123 1.108016 5.564924 10 C 4.267731 2.796586 2.418221 3.811211 3.411960 11 C 3.784261 2.417692 2.796975 4.289780 2.159197 12 H 4.631492 3.422314 2.161701 2.781665 4.987395 13 H 5.354522 3.885185 3.404447 4.692522 4.308188 14 H 4.665655 3.404862 3.886335 5.377043 2.484413 15 S 1.851213 2.634333 3.003724 2.722878 4.038322 16 O 2.640721 3.842582 4.279162 3.709635 5.058539 17 O 2.702592 2.878324 2.380375 1.436106 4.844501 18 H 2.801436 2.854864 2.188652 1.105639 4.954502 19 H 1.102483 2.180102 3.432566 3.876965 2.462916 6 7 8 9 10 6 H 0.000000 7 C 3.296044 0.000000 8 C 4.186445 2.810242 0.000000 9 H 3.878535 4.614844 2.709591 0.000000 10 C 4.864304 2.426037 1.398430 4.089598 0.000000 11 C 4.509244 1.396777 2.425998 4.864444 1.399263 12 H 4.938083 3.899428 1.089212 2.492744 2.160146 13 H 5.941927 3.410477 2.157965 4.782676 1.088819 14 H 5.422726 2.156165 3.411456 5.933136 2.159454 15 S 2.474469 3.686482 4.209486 3.589025 4.910215 16 O 2.851791 4.897326 5.569645 4.531795 6.320366 17 O 2.970834 4.139937 3.451130 1.997362 4.533807 18 H 2.379232 4.207696 3.315997 1.802697 4.532931 19 H 1.748657 2.685507 4.603132 4.971342 4.851395 11 12 13 14 15 11 C 0.000000 12 H 3.412361 0.000000 13 H 2.159190 2.485366 0.000000 14 H 1.089568 4.309314 2.484399 0.000000 15 S 4.694579 4.860820 5.911118 5.592735 0.000000 16 O 6.035227 6.170319 7.341116 6.903224 1.457115 17 O 4.810897 3.766407 5.432456 5.841459 1.702266 18 H 4.886404 3.559824 5.446119 5.964938 3.090418 19 H 4.070215 5.557382 5.920738 4.763428 2.450098 16 17 18 19 16 O 0.000000 17 O 2.638955 0.000000 18 H 3.735045 2.084947 0.000000 19 H 2.929370 3.683577 3.862105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2207305 0.7339526 0.6050086 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0927175723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.734008018815E-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 0.000360059 -0.001211665 -0.001183557 2 6 0.000076559 -0.000548231 -0.001605561 3 6 -0.000553809 -0.000408533 -0.001782768 4 6 -0.000324862 -0.000191679 -0.001110023 5 1 0.000073927 -0.000021725 -0.000071115 6 1 0.000085570 -0.000178956 -0.000064371 7 6 0.000721952 -0.000211330 -0.000540422 8 6 -0.000187347 -0.000124040 -0.000453425 9 1 -0.000025401 -0.000033722 -0.000137775 10 6 0.000990599 0.000252772 0.001725711 11 6 0.001425781 0.000140640 0.001536081 12 1 -0.000048081 -0.000007194 -0.000058617 13 1 0.000105882 0.000045066 0.000310821 14 1 0.000172745 0.000049922 0.000268541 15 16 -0.000394834 -0.001266836 0.000170341 16 8 -0.000158278 0.003535376 0.002095069 17 8 -0.002482769 0.000261862 0.001128771 18 1 0.000103069 0.000021688 -0.000066612 19 1 0.000059237 -0.000103416 -0.000161089 ------------------------------------------------------------------- Cartesian Forces: Max 0.003535376 RMS 0.000908242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006381867 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26888 NET REACTION COORDINATE UP TO THIS POINT = 6.18517 # 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 -0.760488 -1.026926 0.851113 2 6 0 0.617313 -0.620752 0.494674 3 6 0 0.878766 0.760716 0.366213 4 6 0 -0.274256 1.699592 0.591936 5 1 0 1.407492 -2.620767 0.258617 6 1 0 -1.074258 -0.673825 1.850871 7 6 0 1.601563 -1.555651 0.149943 8 6 0 2.122127 1.194176 -0.102320 9 1 0 -0.054435 2.749938 0.315236 10 6 0 3.085520 0.255243 -0.484607 11 6 0 2.824576 -1.113670 -0.360037 12 1 0 2.331257 2.258897 -0.197783 13 1 0 4.039926 0.591358 -0.886739 14 1 0 3.577541 -1.839634 -0.665288 15 16 0 -1.804507 -0.278690 -0.479489 16 8 0 -3.183262 -0.487251 -0.056232 17 8 0 -1.328455 1.348544 -0.316230 18 1 0 -0.656955 1.672547 1.629167 19 1 0 -0.921358 -2.117413 0.875790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479988 0.000000 3 C 2.473449 1.411847 0.000000 4 C 2.781636 2.487640 1.503961 0.000000 5 H 2.755272 2.163370 3.424260 4.648106 0.000000 6 H 1.105734 2.168756 2.841904 2.803218 3.533404 7 C 2.520014 1.400580 2.436137 3.782944 1.088092 8 C 3.761889 2.432043 1.397626 2.545603 3.898047 9 H 3.879482 3.441656 2.197832 1.108201 5.566409 10 C 4.268476 2.796141 2.418504 3.812242 3.411685 11 C 3.785115 2.417749 2.797667 4.292256 2.159213 12 H 4.632031 3.421911 2.161566 2.779420 4.987261 13 H 5.355647 3.884816 3.404630 4.693276 4.308050 14 H 4.666740 3.405016 3.887055 5.379877 2.484527 15 S 1.849414 2.632720 2.999255 2.720886 4.043150 16 O 2.642793 3.842615 4.270357 3.696582 5.072085 17 O 2.707053 2.884737 2.383924 1.435038 4.855027 18 H 2.811271 2.858331 2.187448 1.105911 4.957106 19 H 1.102565 2.180081 3.432746 3.881861 2.461262 6 7 8 9 10 6 H 0.000000 7 C 3.291016 0.000000 8 C 4.185841 2.810014 0.000000 9 H 3.888491 4.616032 2.707799 0.000000 10 C 4.860183 2.425721 1.398522 4.089324 0.000000 11 C 4.503608 1.396850 2.426110 4.865405 1.399119 12 H 4.939167 3.899250 1.089256 2.489144 2.160049 13 H 5.937178 3.410276 2.157929 4.782051 1.088841 14 H 5.415662 2.156325 3.411622 5.934378 2.159453 15 S 2.473857 3.691629 4.210707 3.587050 4.919093 16 O 2.849516 4.906988 5.565652 4.517404 6.327119 17 O 2.975049 4.151707 3.460651 1.996442 4.550477 18 H 2.393482 4.208358 3.309107 1.802836 4.525806 19 H 1.748745 2.684689 4.602839 4.975629 4.851314 11 12 13 14 15 11 C 0.000000 12 H 3.412317 0.000000 13 H 2.159077 2.484935 0.000000 14 H 1.089567 4.309263 2.484465 0.000000 15 S 4.705302 4.860376 5.922857 5.606916 0.000000 16 O 6.048042 6.162085 7.350346 6.921585 1.457261 17 O 4.828259 3.773097 5.451452 5.861324 1.703282 18 H 4.882725 3.551192 5.436861 5.960780 3.093644 19 H 4.070232 5.557351 5.921004 4.763629 2.449007 16 17 18 19 16 O 0.000000 17 O 2.622604 0.000000 18 H 3.726597 2.083377 0.000000 19 H 2.939779 3.687750 3.873150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2298518 0.7325246 0.6033946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0493479498 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.738760339975E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=3.87D-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 0.000295869 -0.001010546 -0.001193468 2 6 0.000123137 -0.000494536 -0.001430271 3 6 -0.000349391 -0.000379753 -0.001502837 4 6 -0.000184782 -0.000240796 -0.000947446 5 1 0.000079126 -0.000015953 -0.000056202 6 1 0.000076660 -0.000159537 -0.000070991 7 6 0.000759970 -0.000148865 -0.000415194 8 6 -0.000054640 -0.000104467 -0.000382019 9 1 -0.000017032 -0.000033926 -0.000113604 10 6 0.000946710 0.000276192 0.001506758 11 6 0.001346148 0.000170925 0.001421154 12 1 -0.000036135 -0.000006737 -0.000051456 13 1 0.000090899 0.000044387 0.000268258 14 1 0.000154072 0.000052208 0.000247360 15 16 -0.001160338 -0.000752666 0.000198023 16 8 -0.000376806 0.002788639 0.001947280 17 8 -0.001830694 0.000091940 0.000799383 18 1 0.000089092 0.000006880 -0.000061868 19 1 0.000048133 -0.000083390 -0.000162861 ------------------------------------------------------------------- Cartesian Forces: Max 0.002788639 RMS 0.000776092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007333422 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.45401 # 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 -0.758342 -1.034126 0.841751 2 6 0 0.618174 -0.624189 0.484207 3 6 0 0.876500 0.757872 0.355582 4 6 0 -0.275115 1.697636 0.585176 5 1 0 1.414599 -2.622395 0.254153 6 1 0 -1.068021 -0.687569 1.845293 7 6 0 1.607201 -1.556822 0.147239 8 6 0 2.121915 1.193798 -0.104846 9 1 0 -0.055391 2.747400 0.305568 10 6 0 3.092813 0.257175 -0.473747 11 6 0 2.834789 -1.112210 -0.349539 12 1 0 2.328334 2.258938 -0.201960 13 1 0 4.050873 0.595654 -0.865080 14 1 0 3.593478 -1.836473 -0.644479 15 16 0 -1.808451 -0.280236 -0.478979 16 8 0 -3.186323 -0.473045 -0.045021 17 8 0 -1.337620 1.348748 -0.312634 18 1 0 -0.649831 1.672799 1.625623 19 1 0 -0.917278 -2.125094 0.860717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480095 0.000000 3 C 2.473929 1.411868 0.000000 4 C 2.786012 2.489786 1.504024 0.000000 5 H 2.754912 2.163341 3.424331 4.650524 0.000000 6 H 1.105938 2.167908 2.844240 2.811725 3.526851 7 C 2.520188 1.400545 2.436214 3.785023 1.088105 8 C 3.762389 2.431728 1.397528 2.544747 3.897757 9 H 3.883500 3.442850 2.197531 1.108361 5.567604 10 C 4.269588 2.796125 2.418786 3.813028 3.411475 11 C 3.786272 2.417990 2.798088 4.294232 2.159176 12 H 4.632620 3.421680 2.161452 2.777155 4.987019 13 H 5.357051 3.884844 3.404845 4.693802 4.307953 14 H 4.668081 3.405290 3.887508 5.382192 2.484497 15 S 1.848082 2.633351 2.997186 2.719470 4.051079 16 O 2.645047 3.844103 4.264056 3.685666 5.087013 17 O 2.710398 2.890081 2.387044 1.434121 4.864765 18 H 2.820226 2.861263 2.186271 1.106146 4.958981 19 H 1.102648 2.179929 3.432827 3.886073 2.460260 6 7 8 9 10 6 H 0.000000 7 C 3.285696 0.000000 8 C 4.185485 2.809696 0.000000 9 H 3.898101 4.616883 2.706063 0.000000 10 C 4.856236 2.425541 1.398568 4.088978 0.000000 11 C 4.497725 1.396940 2.426054 4.866096 1.399006 12 H 4.940483 3.898973 1.089294 2.485623 2.159942 13 H 5.932609 3.410201 2.157918 4.781404 1.088847 14 H 5.408190 2.156460 3.411634 5.935379 2.159439 15 S 2.473135 3.699797 4.214324 3.585431 4.930641 16 O 2.847194 4.918273 5.564112 4.505210 6.335975 17 O 2.979249 4.162426 3.469232 1.995624 4.565767 18 H 2.407172 4.208356 3.302505 1.802962 4.518708 19 H 1.748883 2.684209 4.602614 4.979181 4.851477 11 12 13 14 15 11 C 0.000000 12 H 3.412171 0.000000 13 H 2.159037 2.484629 0.000000 14 H 1.089567 4.309153 2.484575 0.000000 15 S 4.718963 4.861803 5.936997 5.624065 0.000000 16 O 6.062594 6.156282 7.361496 6.941469 1.457404 17 O 4.844241 3.778877 5.468840 5.879752 1.703802 18 H 4.878536 3.543033 5.427749 5.956007 3.096142 19 H 4.070462 5.557249 5.921433 4.764015 2.447954 16 17 18 19 16 O 0.000000 17 O 2.609262 0.000000 18 H 3.718802 2.082043 0.000000 19 H 2.949270 3.690667 3.883375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2396889 0.7305940 0.6014697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9867239944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.742883280647E-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=6.44D-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=5.32D-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 0.000238959 -0.000856304 -0.001202185 2 6 0.000144303 -0.000434191 -0.001288938 3 6 -0.000199822 -0.000338693 -0.001267563 4 6 -0.000084467 -0.000256419 -0.000813642 5 1 0.000078533 -0.000011091 -0.000043452 6 1 0.000067964 -0.000147315 -0.000077623 7 6 0.000749237 -0.000098355 -0.000317165 8 6 0.000047529 -0.000085631 -0.000293031 9 1 -0.000010307 -0.000031288 -0.000093147 10 6 0.000883388 0.000277143 0.001322806 11 6 0.001236856 0.000180759 0.001308214 12 1 -0.000024291 -0.000005892 -0.000039987 13 1 0.000078449 0.000041768 0.000231239 14 1 0.000134278 0.000052326 0.000226833 15 16 -0.001651864 -0.000362356 0.000203690 16 8 -0.000494121 0.002149736 0.001872031 17 8 -0.001308817 -0.000004115 0.000494396 18 1 0.000074496 -0.000003454 -0.000056207 19 1 0.000039696 -0.000066632 -0.000166269 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149736 RMS 0.000684515 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008110015 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26886 NET REACTION COORDINATE UP TO THIS POINT = 6.72286 # 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 -0.756356 -1.041069 0.831151 2 6 0 0.619233 -0.627523 0.473541 3 6 0 0.875012 0.755047 0.345467 4 6 0 -0.275420 1.695402 0.578564 5 1 0 1.422337 -2.623815 0.250237 6 1 0 -1.061932 -0.701919 1.838707 7 6 0 1.613320 -1.557783 0.144904 8 6 0 2.122437 1.193521 -0.106904 9 1 0 -0.055901 2.744738 0.296661 10 6 0 3.100451 0.259309 -0.462924 11 6 0 2.845306 -1.110529 -0.338684 12 1 0 2.326191 2.259077 -0.205410 13 1 0 4.061828 0.600102 -0.843965 14 1 0 3.609576 -1.833106 -0.623158 15 16 0 -1.814162 -0.280889 -0.478429 16 8 0 -3.190187 -0.460754 -0.032701 17 8 0 -1.344954 1.348502 -0.310415 18 1 0 -0.643187 1.672182 1.621731 19 1 0 -0.913438 -2.132498 0.843437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480253 0.000000 3 C 2.474526 1.411852 0.000000 4 C 2.789870 2.491469 1.504027 0.000000 5 H 2.754859 2.163336 3.424228 4.652507 0.000000 6 H 1.106150 2.166916 2.846799 2.820232 3.519732 7 C 2.520573 1.400569 2.436084 3.786636 1.088115 8 C 3.763083 2.431614 1.397487 2.543909 3.897403 9 H 3.886985 3.443725 2.197237 1.108496 5.568546 10 C 4.270898 2.796405 2.419056 3.813603 3.411315 11 C 3.787519 2.418347 2.798302 4.295757 2.159097 12 H 4.633305 3.421570 2.161364 2.775019 4.986702 13 H 5.358577 3.885144 3.405077 4.694145 4.307880 14 H 4.669443 3.405632 3.887751 5.384023 2.484362 15 S 1.847113 2.635870 2.997269 2.718581 4.061426 16 O 2.646988 3.846528 4.259933 3.676754 5.102379 17 O 2.712871 2.894355 2.389690 1.433361 4.873554 18 H 2.828349 2.863684 2.185158 1.106340 4.960139 19 H 1.102743 2.179644 3.432847 3.889736 2.459497 6 7 8 9 10 6 H 0.000000 7 C 3.280006 0.000000 8 C 4.185487 2.809321 0.000000 9 H 3.907613 4.617468 2.704496 0.000000 10 C 4.852514 2.425456 1.398576 4.088629 0.000000 11 C 4.491603 1.397026 2.425883 4.866595 1.398925 12 H 4.942195 3.898631 1.089324 2.482400 2.159829 13 H 5.928313 3.410208 2.157925 4.780814 1.088842 14 H 5.400310 2.156563 3.411535 5.936198 2.159417 15 S 2.472293 3.710341 4.220039 3.584224 4.944236 16 O 2.844257 4.930385 5.564721 4.495265 6.346315 17 O 2.983798 4.171952 3.476814 1.994912 4.579435 18 H 2.420492 4.207792 3.296358 1.803078 4.511853 19 H 1.749048 2.683794 4.602400 4.982144 4.851662 11 12 13 14 15 11 C 0.000000 12 H 3.411962 0.000000 13 H 2.159050 2.484428 0.000000 14 H 1.089565 4.309008 2.484711 0.000000 15 S 4.734814 4.865027 5.952900 5.643338 0.000000 16 O 6.078076 6.152865 7.373960 6.961952 1.457557 17 O 4.858591 3.783844 5.484347 5.896423 1.703907 18 H 4.874042 3.535548 5.419057 5.950846 3.097796 19 H 4.070624 5.557086 5.921798 4.764262 2.446853 16 17 18 19 16 O 0.000000 17 O 2.599119 0.000000 18 H 3.711304 2.080970 0.000000 19 H 2.957353 3.692552 3.892861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2498645 0.7283142 0.5993320 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9098442007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.746534919971E-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 0.000192271 -0.000738095 -0.001198829 2 6 0.000150566 -0.000374830 -0.001166307 3 6 -0.000097915 -0.000294086 -0.001070765 4 6 -0.000022898 -0.000252438 -0.000709933 5 1 0.000073909 -0.000007361 -0.000034541 6 1 0.000059519 -0.000138754 -0.000083430 7 6 0.000706290 -0.000060859 -0.000249329 8 6 0.000117239 -0.000068846 -0.000199886 9 1 -0.000005602 -0.000027474 -0.000076868 10 6 0.000811698 0.000263783 0.001177311 11 6 0.001113745 0.000176872 0.001194366 12 1 -0.000014280 -0.000004708 -0.000027433 13 1 0.000068521 0.000038151 0.000201322 14 1 0.000115419 0.000050353 0.000205863 15 16 -0.001919767 -0.000085645 0.000186983 16 8 -0.000524845 0.001642317 0.001843882 17 8 -0.000917205 -0.000055956 0.000226629 18 1 0.000059834 -0.000010117 -0.000050618 19 1 0.000033499 -0.000052307 -0.000168420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919767 RMS 0.000620876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008699019 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 6.99180 # 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 -0.754540 -1.047746 0.819516 2 6 0 0.620404 -0.630662 0.462844 3 6 0 0.874143 0.752348 0.336002 4 6 0 -0.275364 1.693032 0.572094 5 1 0 1.430246 -2.625030 0.246687 6 1 0 -1.056178 -0.716822 1.831224 7 6 0 1.619599 -1.558553 0.142828 8 6 0 2.123582 1.193343 -0.108315 9 1 0 -0.056089 2.742085 0.288518 10 6 0 3.108195 0.261536 -0.452165 11 6 0 2.855758 -1.108734 -0.327761 12 1 0 2.324866 2.259299 -0.207815 13 1 0 4.072590 0.604542 -0.823436 14 1 0 3.625324 -1.829670 -0.601912 15 16 0 -1.821172 -0.280791 -0.477914 16 8 0 -3.194411 -0.450331 -0.019176 17 8 0 -1.350601 1.347948 -0.309704 18 1 0 -0.637348 1.670868 1.617472 19 1 0 -0.909825 -2.139603 0.824226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480420 0.000000 3 C 2.475224 1.411804 0.000000 4 C 2.793330 2.492767 1.503992 0.000000 5 H 2.754858 2.163348 3.424020 4.654101 0.000000 6 H 1.106368 2.165829 2.849613 2.828865 3.512025 7 C 2.520985 1.400637 2.435833 3.787870 1.088124 8 C 3.763899 2.431616 1.397494 2.543145 3.897013 9 H 3.890066 3.444336 2.196961 1.108607 5.569278 10 C 4.272249 2.796849 2.419316 3.814021 3.411183 11 C 3.788695 2.418763 2.798393 4.296924 2.158987 12 H 4.634079 3.421527 2.161303 2.773105 4.986340 13 H 5.360087 3.885593 3.405320 4.694360 4.307817 14 H 4.670660 3.406005 3.887865 5.385451 2.484167 15 S 1.846415 2.639835 2.999093 2.718091 4.073355 16 O 2.648260 3.849373 4.257432 3.669393 5.117367 17 O 2.714734 2.897687 2.391895 1.432755 4.881315 18 H 2.835723 2.865684 2.184136 1.106498 4.960719 19 H 1.102854 2.179243 3.432825 3.892969 2.458683 6 7 8 9 10 6 H 0.000000 7 C 3.273984 0.000000 8 C 4.185859 2.808915 0.000000 9 H 3.917162 4.617861 2.703154 0.000000 10 C 4.849026 2.425420 1.398556 4.088328 0.000000 11 C 4.485315 1.397097 2.425654 4.866976 1.398872 12 H 4.944333 3.898249 1.089347 2.479591 2.159714 13 H 5.924313 3.410251 2.157942 4.780326 1.088831 14 H 5.392128 2.156635 3.411374 5.936885 2.159396 15 S 2.471327 3.722486 4.227382 3.583395 4.959177 16 O 2.840254 4.942579 5.566926 4.487234 6.357443 17 O 2.988902 4.180266 3.483448 1.994304 4.591454 18 H 2.433551 4.206844 3.290761 1.803188 4.505409 19 H 1.749220 2.683264 4.602143 4.984649 4.851714 11 12 13 14 15 11 C 0.000000 12 H 3.411727 0.000000 13 H 2.159095 2.484300 0.000000 14 H 1.089559 4.308848 2.484856 0.000000 15 S 4.752021 4.869768 5.969894 5.663808 0.000000 16 O 6.093707 6.151431 7.387076 6.982187 1.457727 17 O 4.871249 3.788140 5.497961 5.911216 1.703679 18 H 4.869487 3.528829 5.410970 5.945570 3.098557 19 H 4.070550 5.556858 5.921958 4.764190 2.445671 16 17 18 19 16 O 0.000000 17 O 2.591882 0.000000 18 H 3.703603 2.080148 0.000000 19 H 2.963832 3.693656 3.901688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2600630 0.7258454 0.5970895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8248642660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.749831578175E-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=5.85D-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 0.000155299 -0.000647096 -0.001179105 2 6 0.000147361 -0.000321194 -0.001057351 3 6 -0.000033197 -0.000251923 -0.000907271 4 6 0.000008203 -0.000238416 -0.000632531 5 1 0.000067170 -0.000004712 -0.000029479 6 1 0.000051724 -0.000131699 -0.000087618 7 6 0.000646168 -0.000034832 -0.000208752 8 6 0.000158841 -0.000054004 -0.000110633 9 1 -0.000002705 -0.000023597 -0.000064459 10 6 0.000738390 0.000244687 0.001065458 11 6 0.000989042 0.000166461 0.001081315 12 1 -0.000006673 -0.000003359 -0.000015322 13 1 0.000060338 0.000034317 0.000178213 14 1 0.000098732 0.000046874 0.000184747 15 16 -0.002026963 0.000093251 0.000160326 16 8 -0.000493530 0.001265143 0.001835293 17 8 -0.000633150 -0.000085745 0.000001002 18 1 0.000045946 -0.000013967 -0.000045920 19 1 0.000029003 -0.000040188 -0.000167911 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026963 RMS 0.000573668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009185555 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 7.26083 # 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 -0.752883 -1.054176 0.807105 2 6 0 0.621619 -0.633570 0.452245 3 6 0 0.873719 0.749830 0.327241 4 6 0 -0.275134 1.690622 0.565723 5 1 0 1.437982 -2.626066 0.243235 6 1 0 -1.050854 -0.732161 1.823009 7 6 0 1.625796 -1.559165 0.140861 8 6 0 2.125199 1.193259 -0.108973 9 1 0 -0.056089 2.739514 0.281026 10 6 0 3.115863 0.263795 -0.441445 11 6 0 2.865885 -1.106892 -0.317010 12 1 0 2.324279 2.259598 -0.208996 13 1 0 4.083036 0.608900 -0.803385 14 1 0 3.640382 -1.826246 -0.581217 15 16 0 -1.829038 -0.280137 -0.477474 16 8 0 -3.198619 -0.441476 -0.004460 17 8 0 -1.354804 1.347162 -0.310511 18 1 0 -0.632526 1.669046 1.612825 19 1 0 -0.906411 -2.146413 0.803506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480571 0.000000 3 C 2.475993 1.411728 0.000000 4 C 2.796502 2.493775 1.503937 0.000000 5 H 2.754755 2.163371 3.423759 4.655380 0.000000 6 H 1.106591 2.164689 2.852648 2.837672 3.503836 7 C 2.521311 1.400735 2.435532 3.788820 1.088133 8 C 3.764774 2.431671 1.397539 2.542476 3.896609 9 H 3.892861 3.444750 2.196707 1.108696 5.569841 10 C 4.273537 2.797356 2.419569 3.814326 3.411066 11 C 3.789709 2.419198 2.798429 4.297826 2.158858 12 H 4.634920 3.421507 2.161266 2.771439 4.985955 13 H 5.361494 3.886097 3.405568 4.694489 4.307752 14 H 4.671649 3.406384 3.887915 5.386566 2.483948 15 S 1.845911 2.644808 3.002215 2.717861 4.086101 16 O 2.648709 3.852232 4.255957 3.663019 5.131457 17 O 2.716210 2.900232 2.393710 1.432284 4.888029 18 H 2.842466 2.867380 2.183222 1.106624 4.960924 19 H 1.102980 2.178751 3.432771 3.895881 2.457672 6 7 8 9 10 6 H 0.000000 7 C 3.267723 0.000000 8 C 4.186539 2.808497 0.000000 9 H 3.926805 4.618119 2.702040 0.000000 10 C 4.845741 2.425399 1.398519 4.088084 0.000000 11 C 4.478945 1.397146 2.425406 4.867281 1.398841 12 H 4.946836 3.897849 1.089365 2.477215 2.159599 13 H 5.920576 3.410298 2.157964 4.779940 1.088817 14 H 5.383774 2.156684 3.411188 5.937468 2.159381 15 S 2.470247 3.735522 4.235880 3.582871 4.974857 16 O 2.834967 4.954324 5.570127 4.480590 6.368755 17 O 2.994642 4.187416 3.489230 1.993795 4.601922 18 H 2.446420 4.205715 3.285728 1.803294 4.499464 19 H 1.749389 2.682542 4.601814 4.986814 4.851566 11 12 13 14 15 11 C 0.000000 12 H 3.411490 0.000000 13 H 2.159158 2.484216 0.000000 14 H 1.089550 4.308688 2.485002 0.000000 15 S 4.769861 4.875693 5.987422 5.684696 0.000000 16 O 6.108901 6.151425 7.400275 7.001583 1.457918 17 O 4.882278 3.791899 5.509815 5.924161 1.703196 18 H 4.865078 3.522851 5.403565 5.940423 3.098436 19 H 4.070181 5.556568 5.921861 4.763748 2.444409 16 17 18 19 16 O 0.000000 17 O 2.586996 0.000000 18 H 3.695233 2.079547 0.000000 19 H 2.968810 3.694206 3.909954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2700782 0.7233197 0.5948331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7374383869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000497 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.752851067952E-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=7.96D-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 0.000126412 -0.000576255 -0.001143656 2 6 0.000138334 -0.000275167 -0.000960329 3 6 0.000005486 -0.000214965 -0.000771412 4 6 0.000018803 -0.000220470 -0.000575345 5 1 0.000059789 -0.000002912 -0.000027512 6 1 0.000044925 -0.000125133 -0.000089867 7 6 0.000580177 -0.000017348 -0.000189502 8 6 0.000179321 -0.000040652 -0.000029309 9 1 -0.000001197 -0.000020206 -0.000055241 10 6 0.000667424 0.000225573 0.000979175 11 6 0.000870574 0.000154623 0.000971834 12 1 -0.000001330 -0.000002027 -0.000004269 13 1 0.000053205 0.000030758 0.000160619 14 1 0.000084517 0.000042679 0.000164219 15 16 -0.002031221 0.000194658 0.000135779 16 8 -0.000426286 0.000999914 0.001825981 17 8 -0.000428079 -0.000107046 -0.000184141 18 1 0.000033418 -0.000015817 -0.000042424 19 1 0.000025729 -0.000030207 -0.000164601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031221 RMS 0.000535425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009665572 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 7.52994 # 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 -0.751366 -1.060396 0.794167 2 6 0 0.622828 -0.636253 0.441820 3 6 0 0.873590 0.747505 0.319188 4 6 0 -0.274879 1.688226 0.559393 5 1 0 1.445340 -2.626956 0.239612 6 1 0 -1.045969 -0.747811 1.814237 7 6 0 1.631759 -1.559648 0.138853 8 6 0 2.127146 1.193272 -0.108830 9 1 0 -0.056020 2.737051 0.274028 10 6 0 3.123338 0.266066 -0.430718 11 6 0 2.875538 -1.105033 -0.306603 12 1 0 2.324301 2.259981 -0.208874 13 1 0 4.093105 0.613167 -0.783654 14 1 0 3.654575 -1.822860 -0.561399 15 16 0 -1.837411 -0.279125 -0.477108 16 8 0 -3.202554 -0.433783 0.011352 17 8 0 -1.357799 1.346160 -0.312780 18 1 0 -0.628826 1.666889 1.607773 19 1 0 -0.903157 -2.152949 0.781712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480694 0.000000 3 C 2.476811 1.411633 0.000000 4 C 2.799479 2.494575 1.503873 0.000000 5 H 2.754480 2.163403 3.423480 4.656416 0.000000 6 H 1.106817 2.163529 2.855845 2.846664 3.495319 7 C 2.521502 1.400853 2.435220 3.789566 1.088141 8 C 3.765669 2.431739 1.397609 2.541894 3.896205 9 H 3.895467 3.445021 2.196476 1.108768 5.570264 10 C 4.274714 2.797866 2.419816 3.814543 3.410952 11 C 3.790530 2.419627 2.798448 4.298532 2.158718 12 H 4.635809 3.421489 2.161248 2.769995 4.985565 13 H 5.362763 3.886600 3.405816 4.694551 4.307682 14 H 4.672390 3.406755 3.887942 5.387440 2.483728 15 S 1.845540 2.650423 3.006258 2.717777 4.099080 16 O 2.648352 3.854847 4.255015 3.657124 5.144418 17 O 2.717463 2.902114 2.395176 1.431925 4.893708 18 H 2.848693 2.868893 2.182423 1.106723 4.960961 19 H 1.103117 2.178192 3.432694 3.898562 2.456419 6 7 8 9 10 6 H 0.000000 7 C 3.261322 0.000000 8 C 4.187440 2.808082 0.000000 9 H 3.936561 4.618278 2.701120 0.000000 10 C 4.842612 2.425376 1.398471 4.087879 0.000000 11 C 4.472560 1.397173 2.425163 4.867523 1.398829 12 H 4.949597 3.897446 1.089378 2.475221 2.159484 13 H 5.917042 3.410332 2.157985 4.779624 1.088802 14 H 5.375360 2.156715 3.410999 5.937950 2.159376 15 S 2.469071 3.748905 4.245150 3.582581 4.990834 16 O 2.828404 4.965321 5.573819 4.474804 6.379822 17 O 3.001026 4.193465 3.494254 1.993377 4.610976 18 H 2.459148 4.204582 3.281223 1.803395 4.494050 19 H 1.749548 2.681617 4.601413 4.988736 4.851214 11 12 13 14 15 11 C 0.000000 12 H 3.411265 0.000000 13 H 2.159226 2.484156 0.000000 14 H 1.089539 4.308537 2.485143 0.000000 15 S 4.787806 4.882505 6.005096 5.705448 0.000000 16 O 6.123306 6.152316 7.413149 7.019815 1.458124 17 O 4.891782 3.795224 5.520086 5.935352 1.702523 18 H 4.860962 3.517517 5.396840 5.935586 3.097479 19 H 4.069532 5.556230 5.921520 4.762964 2.443086 16 17 18 19 16 O 0.000000 17 O 2.583869 0.000000 18 H 3.685846 2.079133 0.000000 19 H 2.972577 3.694371 3.917754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2798015 0.7208275 0.5926272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6518005916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.755643953158E-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=9.18D-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=5.61D-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 0.000103865 -0.000520096 -0.001095809 2 6 0.000126254 -0.000236627 -0.000873974 3 6 0.000027321 -0.000183816 -0.000657690 4 6 0.000017234 -0.000202171 -0.000532365 5 1 0.000052662 -0.000001668 -0.000027687 6 1 0.000039248 -0.000118699 -0.000090318 7 6 0.000515484 -0.000005603 -0.000185075 8 6 0.000185485 -0.000028496 0.000042537 9 1 -0.000000649 -0.000017452 -0.000048452 10 6 0.000600999 0.000209079 0.000910748 11 6 0.000762343 0.000143972 0.000868110 12 1 0.000002170 -0.000000830 0.000005528 13 1 0.000046742 0.000027670 0.000147059 14 1 0.000072579 0.000038390 0.000144867 15 16 -0.001975732 0.000239490 0.000119755 16 8 -0.000343939 0.000822024 0.001805460 17 8 -0.000277843 -0.000126626 -0.000333647 18 1 0.000022478 -0.000016363 -0.000040040 19 1 0.000023299 -0.000022179 -0.000159007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001975732 RMS 0.000502292 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010199208 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.79910 # 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 -0.749967 -1.066447 0.780918 2 6 0 0.623998 -0.638734 0.431613 3 6 0 0.873644 0.745364 0.311821 4 6 0 -0.274699 1.685870 0.553054 5 1 0 1.452223 -2.627728 0.235596 6 1 0 -1.041486 -0.763665 1.805072 7 6 0 1.637406 -1.560025 0.136681 8 6 0 2.129307 1.193386 -0.107876 9 1 0 -0.055967 2.734695 0.267374 10 6 0 3.130554 0.268353 -0.419943 11 6 0 2.884647 -1.103161 -0.296651 12 1 0 2.324799 2.260457 -0.207426 13 1 0 4.102769 0.617370 -0.764102 14 1 0 3.667840 -1.819512 -0.542660 15 16 0 -1.846048 -0.277928 -0.476789 16 8 0 -3.206071 -0.426852 0.028113 17 8 0 -1.359781 1.344924 -0.316425 18 1 0 -0.626277 1.664528 1.602311 19 1 0 -0.900021 -2.159239 0.759223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480787 0.000000 3 C 2.477665 1.411524 0.000000 4 C 2.802330 2.495233 1.503807 0.000000 5 H 2.754018 2.163441 3.423203 4.657271 0.000000 6 H 1.107046 2.162367 2.859141 2.855824 3.486627 7 C 2.521549 1.400985 2.434918 3.790164 1.088149 8 C 3.766566 2.431804 1.397698 2.541380 3.895809 9 H 3.897954 3.445192 2.196267 1.108824 5.570568 10 C 4.275769 2.798353 2.420054 3.814686 3.410838 11 C 3.791164 2.420041 2.798467 4.299089 2.158571 12 H 4.636733 3.421462 2.161244 2.768731 4.985179 13 H 5.363895 3.887079 3.406059 4.694552 4.307604 14 H 4.672899 3.407113 3.887963 5.388126 2.483516 15 S 1.845260 2.656408 3.010940 2.717760 4.111891 16 O 2.647309 3.857088 4.254251 3.651314 5.156221 17 O 2.718593 2.903419 2.396321 1.431657 4.898374 18 H 2.854507 2.870320 2.181740 1.106798 4.961001 19 H 1.103260 2.177590 3.432605 3.901077 2.454938 6 7 8 9 10 6 H 0.000000 7 C 3.254870 0.000000 8 C 4.188478 2.807676 0.000000 9 H 3.946427 4.618356 2.700346 0.000000 10 C 4.839594 2.425343 1.398416 4.087684 0.000000 11 C 4.466208 1.397180 2.424934 4.867698 1.398830 12 H 4.952507 3.897050 1.089388 2.473536 2.159371 13 H 5.913651 3.410348 2.158003 4.779340 1.088788 14 H 5.366973 2.156733 3.410817 5.938324 2.159379 15 S 2.467823 3.762256 4.254916 3.582467 5.006818 16 O 2.820719 4.975453 5.577627 4.469427 6.390374 17 O 3.008024 4.198472 3.498599 1.993042 4.618748 18 H 2.471767 4.203578 3.277187 1.803488 4.489164 19 H 1.749697 2.680514 4.600955 4.990485 4.850688 11 12 13 14 15 11 C 0.000000 12 H 3.411058 0.000000 13 H 2.159296 2.484109 0.000000 14 H 1.089527 4.308397 2.485276 0.000000 15 S 4.805511 4.889982 6.022668 5.725712 0.000000 16 O 6.136751 6.153667 7.425439 7.036756 1.458343 17 O 4.899866 3.798185 5.528942 5.944898 1.701712 18 H 4.857237 3.512709 5.390763 5.931178 3.095744 19 H 4.068647 5.555861 5.920979 4.761898 2.441726 16 17 18 19 16 O 0.000000 17 O 2.581991 0.000000 18 H 3.675228 2.078875 0.000000 19 H 2.975493 3.694260 3.925166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2891882 0.7184230 0.5905118 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5706867250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.758244308482E-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=1.26D-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=9.57D-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 0.000086123 -0.000474565 -0.001039719 2 6 0.000113086 -0.000204698 -0.000797040 3 6 0.000038861 -0.000157949 -0.000561588 4 6 0.000009198 -0.000185309 -0.000498872 5 1 0.000046230 -0.000000741 -0.000029150 6 1 0.000034635 -0.000112330 -0.000089332 7 6 0.000455731 0.000002515 -0.000189722 8 6 0.000182494 -0.000017395 0.000104698 9 1 -0.000000720 -0.000015297 -0.000043408 10 6 0.000540143 0.000195598 0.000854265 11 6 0.000665895 0.000135470 0.000771500 12 1 0.000004277 0.000000164 0.000014042 13 1 0.000040814 0.000025061 0.000136283 14 1 0.000062593 0.000034363 0.000127021 15 16 -0.001888881 0.000246252 0.000113491 16 8 -0.000259760 0.000707729 0.001770782 17 8 -0.000165284 -0.000146926 -0.000452890 18 1 0.000013127 -0.000016126 -0.000038516 19 1 0.000021438 -0.000015816 -0.000151844 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888881 RMS 0.000472546 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010798571 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26919 NET REACTION COORDINATE UP TO THIS POINT = 8.06829 # 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 -0.748666 -1.072364 0.767529 2 6 0 0.625110 -0.641040 0.421644 3 6 0 0.873804 0.743388 0.305108 4 6 0 -0.274658 1.683559 0.546672 5 1 0 1.458603 -2.628405 0.231028 6 1 0 -1.037345 -0.779633 1.795651 7 6 0 1.642705 -1.560311 0.134255 8 6 0 2.131593 1.193604 -0.106122 9 1 0 -0.055994 2.732429 0.260941 10 6 0 3.137476 0.270673 -0.409098 11 6 0 2.893193 -1.101270 -0.287226 12 1 0 2.325653 2.261037 -0.204667 13 1 0 4.112021 0.621546 -0.744628 14 1 0 3.680178 -1.816186 -0.525113 15 16 0 -1.854786 -0.276682 -0.476483 16 8 0 -3.209096 -0.420343 0.045660 17 8 0 -1.360902 1.343422 -0.321348 18 1 0 -0.624864 1.662058 1.596442 19 1 0 -0.896968 -2.165313 0.736349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480856 0.000000 3 C 2.478547 1.411407 0.000000 4 C 2.805098 2.495791 1.503741 0.000000 5 H 2.753386 2.163485 3.422933 4.657989 0.000000 6 H 1.107277 2.161217 2.862481 2.865128 3.477896 7 C 2.521464 1.401125 2.434631 3.790654 1.088156 8 C 3.767462 2.431861 1.397798 2.540913 3.895426 9 H 3.900369 3.445290 2.196078 1.108866 5.570767 10 C 4.276716 2.798810 2.420282 3.814761 3.410723 11 C 3.791633 2.420436 2.798492 4.299528 2.158420 12 H 4.637690 3.421427 2.161249 2.767600 4.984802 13 H 5.364907 3.887527 3.406295 4.694494 4.307519 14 H 4.673206 3.407457 3.887984 5.388661 2.483314 15 S 1.845042 2.662569 3.016062 2.717756 4.124285 16 O 2.645740 3.858912 4.253428 3.645318 5.166944 17 O 2.719652 2.904198 2.397164 1.431460 4.902054 18 H 2.859980 2.871732 2.181170 1.106853 4.961176 19 H 1.103405 2.176963 3.432512 3.903468 2.453266 6 7 8 9 10 6 H 0.000000 7 C 3.248440 0.000000 8 C 4.189579 2.807284 0.000000 9 H 3.956383 4.618360 2.699677 0.000000 10 C 4.836651 2.425299 1.398356 4.087475 0.000000 11 C 4.459928 1.397170 2.424723 4.867796 1.398841 12 H 4.955472 3.896664 1.089396 2.472093 2.159259 13 H 5.910354 3.410346 2.158016 4.779052 1.088774 14 H 5.358676 2.156742 3.410646 5.938582 2.159389 15 S 2.466529 3.775334 4.264989 3.582485 5.022631 16 O 2.812128 4.984712 5.581292 4.464121 6.400257 17 O 3.015583 4.202486 3.502326 1.992784 4.625353 18 H 2.484287 4.202800 3.273565 1.803572 4.484791 19 H 1.749839 2.679269 4.600463 4.992107 4.850032 11 12 13 14 15 11 C 0.000000 12 H 3.410869 0.000000 13 H 2.159364 2.484069 0.000000 14 H 1.089514 4.308268 2.485400 0.000000 15 S 4.822766 4.897957 6.039992 5.745282 0.000000 16 O 6.149179 6.155153 7.436992 7.052394 1.458570 17 O 4.906628 3.800831 5.536529 5.952909 1.700801 18 H 4.853959 3.508322 5.385291 5.927273 3.093290 19 H 4.067580 5.555481 5.920291 4.760613 2.440349 16 17 18 19 16 O 0.000000 17 O 2.580966 0.000000 18 H 3.663273 2.078750 0.000000 19 H 2.977903 3.693938 3.932247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2982270 0.7161345 0.5885093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4956639473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000404 -0.000206 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.760676871736E-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=9.59D-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 0.000071940 -0.000436774 -0.000979315 2 6 0.000100001 -0.000178073 -0.000728326 3 6 0.000044073 -0.000136674 -0.000479690 4 6 -0.000001766 -0.000170537 -0.000471598 5 1 0.000040646 0.000000038 -0.000031216 6 1 0.000030915 -0.000106080 -0.000087303 7 6 0.000402527 0.000008292 -0.000199031 8 6 0.000174099 -0.000007436 0.000157451 9 1 -0.000001156 -0.000013645 -0.000039593 10 6 0.000485026 0.000184765 0.000805685 11 6 0.000581113 0.000128965 0.000682763 12 1 0.000005380 0.000000931 0.000021331 13 1 0.000035371 0.000022847 0.000127381 14 1 0.000054251 0.000030743 0.000110821 15 16 -0.001787708 0.000229602 0.000115228 16 8 -0.000180621 0.000637356 0.001723268 17 8 -0.000079302 -0.000168049 -0.000546455 18 1 0.000005254 -0.000015464 -0.000037611 19 1 0.000019957 -0.000010810 -0.000143790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787708 RMS 0.000445455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011449001 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.33749 # 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 -0.747448 -1.078174 0.754132 2 6 0 0.626153 -0.643196 0.411924 3 6 0 0.874017 0.741557 0.299018 4 6 0 -0.274792 1.681291 0.540226 5 1 0 1.464491 -2.629002 0.225816 6 1 0 -1.033488 -0.795645 1.786088 7 6 0 1.647651 -1.560517 0.131522 8 6 0 2.133938 1.193927 -0.103596 9 1 0 -0.056142 2.730236 0.254637 10 6 0 3.144087 0.273038 -0.398178 11 6 0 2.901181 -1.099350 -0.278367 12 1 0 2.326764 2.261728 -0.200638 13 1 0 4.120859 0.625725 -0.725176 14 1 0 3.691624 -1.812866 -0.508815 15 16 0 -1.863520 -0.275484 -0.476157 16 8 0 -3.211603 -0.413993 0.063836 17 8 0 -1.361279 1.341623 -0.327445 18 1 0 -0.624543 1.659547 1.590183 19 1 0 -0.893970 -2.171192 0.713324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480909 0.000000 3 C 2.479455 1.411285 0.000000 4 C 2.807812 2.496278 1.503677 0.000000 5 H 2.752610 2.163533 3.422673 4.658604 0.000000 6 H 1.107508 2.160087 2.865824 2.874545 3.469229 7 C 2.521269 1.401272 2.434360 3.791061 1.088164 8 C 3.768359 2.431913 1.397905 2.540474 3.895056 9 H 3.902740 3.445331 2.195907 1.108897 5.570870 10 C 4.277573 2.799240 2.420498 3.814775 3.410608 11 C 3.791965 2.420812 2.798519 4.299868 2.158266 12 H 4.638675 3.421387 2.161261 2.766564 4.984438 13 H 5.365821 3.887947 3.406519 4.694380 4.307427 14 H 4.673347 3.407786 3.888005 5.389070 2.483120 15 S 1.844868 2.668777 3.021485 2.717730 4.136118 16 O 2.643804 3.860319 4.252398 3.638959 5.176713 17 O 2.720664 2.904489 2.397724 1.431322 4.904787 18 H 2.865171 2.873179 2.180710 1.106891 4.961574 19 H 1.103550 2.176324 3.432424 3.905761 2.451447 6 7 8 9 10 6 H 0.000000 7 C 3.242087 0.000000 8 C 4.190691 2.806905 0.000000 9 H 3.966407 4.618293 2.699078 0.000000 10 C 4.833760 2.425247 1.398291 4.087231 0.000000 11 C 4.453744 1.397147 2.424527 4.867811 1.398859 12 H 4.958417 3.896290 1.089402 2.470833 2.159150 13 H 5.907118 3.410329 2.158025 4.778738 1.088761 14 H 5.350515 2.156742 3.410483 5.938719 2.159405 15 S 2.465212 3.787995 4.275235 3.582600 5.038162 16 O 2.802854 4.993140 5.584644 4.458645 6.409388 17 O 3.023638 4.205559 3.505490 1.992598 4.630896 18 H 2.496715 4.202305 3.270307 1.803645 4.480911 19 H 1.749976 2.677920 4.599958 4.993630 4.849288 11 12 13 14 15 11 C 0.000000 12 H 3.410695 0.000000 13 H 2.159430 2.484033 0.000000 14 H 1.089501 4.308147 2.485515 0.000000 15 S 4.839447 4.906305 6.056977 5.764047 0.000000 16 O 6.160596 6.156535 7.447721 7.066776 1.458803 17 O 4.912161 3.803200 5.542971 5.959490 1.699822 18 H 4.851157 3.504265 5.380383 5.923913 3.090172 19 H 4.066382 5.555108 5.919505 4.759170 2.438975 16 17 18 19 16 O 0.000000 17 O 2.580502 0.000000 18 H 3.649956 2.078738 0.000000 19 H 2.980101 3.693433 3.939040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3069205 0.7139747 0.5866313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4275110834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000371 -0.000201 -0.000135 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.762960963874E-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=2.73D-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 0.000060399 -0.000404741 -0.000917771 2 6 0.000087664 -0.000155828 -0.000666829 3 6 0.000045472 -0.000119115 -0.000409615 4 6 -0.000013626 -0.000157875 -0.000448454 5 1 0.000035899 0.000000760 -0.000033415 6 1 0.000027907 -0.000100024 -0.000084593 7 6 0.000355978 0.000012546 -0.000209821 8 6 0.000162512 0.000001295 0.000201338 9 1 -0.000001790 -0.000012392 -0.000036634 10 6 0.000435411 0.000175666 0.000762426 11 6 0.000507335 0.000124105 0.000602274 12 1 0.000005767 0.000001450 0.000027444 13 1 0.000030408 0.000020929 0.000119739 14 1 0.000047271 0.000027571 0.000096300 15 16 -0.001681984 0.000200451 0.000122328 16 8 -0.000109184 0.000595762 0.001665809 17 8 -0.000012893 -0.000189097 -0.000618009 18 1 -0.000001271 -0.000014590 -0.000037133 19 1 0.000018723 -0.000006875 -0.000135384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001681984 RMS 0.000420662 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012128815 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.60672 # 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 -0.746302 -1.083897 0.740822 2 6 0 0.627122 -0.645225 0.402460 3 6 0 0.874247 0.739851 0.293511 4 6 0 -0.275119 1.679061 0.533708 5 1 0 1.469921 -2.629530 0.219919 6 1 0 -1.029866 -0.811648 1.776465 7 6 0 1.652257 -1.560650 0.128457 8 6 0 2.136291 1.194352 -0.100342 9 1 0 -0.056438 2.728095 0.248395 10 6 0 3.150379 0.275456 -0.387187 11 6 0 2.908634 -1.097395 -0.270089 12 1 0 2.328046 2.262528 -0.195405 13 1 0 4.129285 0.629929 -0.705725 14 1 0 3.702231 -1.809542 -0.493776 15 16 0 -1.872177 -0.274397 -0.475783 16 8 0 -3.213584 -0.407612 0.082493 17 8 0 -1.361012 1.339508 -0.334604 18 1 0 -0.625249 1.657042 1.583556 19 1 0 -0.891010 -2.176896 0.690319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480951 0.000000 3 C 2.480388 1.411162 0.000000 4 C 2.810489 2.496712 1.503613 0.000000 5 H 2.751721 2.163585 3.422422 4.659140 0.000000 6 H 1.107739 2.158980 2.869137 2.884045 3.460703 7 C 2.520986 1.401422 2.434101 3.791403 1.088171 8 C 3.769260 2.431964 1.398015 2.540051 3.894701 9 H 3.905085 3.445328 2.195751 1.108918 5.570883 10 C 4.278361 2.799647 2.420701 3.814734 3.410493 11 C 3.792187 2.421173 2.798545 4.300126 2.158111 12 H 4.639688 3.421347 2.161276 2.765594 4.984085 13 H 5.366661 3.888346 3.406733 4.694214 4.307332 14 H 4.673354 3.408103 3.888022 5.389377 2.482931 15 S 1.844726 2.674943 3.027104 2.717658 4.147322 16 O 2.641636 3.861329 4.251066 3.632131 5.185656 17 O 2.721636 2.904325 2.398020 1.431232 4.906623 18 H 2.870122 2.874692 2.180353 1.106913 4.962252 19 H 1.103692 2.175684 3.432346 3.907972 2.449520 6 7 8 9 10 6 H 0.000000 7 C 3.235849 0.000000 8 C 4.191776 2.806542 0.000000 9 H 3.976474 4.618156 2.698527 0.000000 10 C 4.830904 2.425190 1.398222 4.086940 0.000000 11 C 4.447676 1.397114 2.424342 4.867736 1.398883 12 H 4.961290 3.895930 1.089406 2.469712 2.159043 13 H 5.903918 3.410302 2.158028 4.778380 1.088748 14 H 5.342520 2.156737 3.410328 5.938734 2.159425 15 S 2.463890 3.800157 4.285557 3.582779 5.053342 16 O 2.793101 5.000802 5.587565 4.452837 6.417727 17 O 3.032119 4.207747 3.508145 1.992479 4.635475 18 H 2.509055 4.202129 3.267368 1.803707 4.477496 19 H 1.750113 2.676500 4.599457 4.995072 4.848492 11 12 13 14 15 11 C 0.000000 12 H 3.410534 0.000000 13 H 2.159494 2.484002 0.000000 14 H 1.089488 4.308034 2.485621 0.000000 15 S 4.855491 4.914924 6.073568 5.781956 0.000000 16 O 6.171035 6.157641 7.457580 7.079971 1.459038 17 O 4.916558 3.805324 5.548386 5.964753 1.698797 18 H 4.848840 3.500467 5.375998 5.921113 3.086449 19 H 4.065095 5.554756 5.918662 4.757613 2.437619 16 17 18 19 16 O 0.000000 17 O 2.580392 0.000000 18 H 3.635308 2.078824 0.000000 19 H 2.982310 3.692759 3.945577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3152750 0.7119474 0.5848821 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3665058698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.765112349119E-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=9.58D-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=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-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=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050812 -0.000377106 -0.000857438 2 6 0.000076379 -0.000137113 -0.000611683 3 6 0.000044456 -0.000104618 -0.000349659 4 6 -0.000025206 -0.000147044 -0.000428151 5 1 0.000031907 0.000001472 -0.000035435 6 1 0.000025442 -0.000094236 -0.000081492 7 6 0.000315699 0.000015739 -0.000220025 8 6 0.000149224 0.000008665 0.000236881 9 1 -0.000002503 -0.000011438 -0.000034292 10 6 0.000390827 0.000167595 0.000722913 11 6 0.000443473 0.000120343 0.000530140 12 1 0.000005653 0.000001722 0.000032447 13 1 0.000025908 0.000019221 0.000112964 14 1 0.000041413 0.000024833 0.000083438 15 16 -0.001577055 0.000166307 0.000132352 16 8 -0.000045833 0.000571960 0.001601393 17 8 0.000038327 -0.000208917 -0.000670390 18 1 -0.000006575 -0.000013620 -0.000036940 19 1 0.000017651 -0.000003765 -0.000127024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601393 RMS 0.000397899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012821963 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 8.87595 # 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 -0.745220 -1.089550 0.727662 2 6 0 0.628015 -0.647146 0.393249 3 6 0 0.874467 0.738252 0.288548 4 6 0 -0.275645 1.676863 0.527115 5 1 0 1.474937 -2.629996 0.213343 6 1 0 -1.026437 -0.827605 1.766843 7 6 0 1.656544 -1.560718 0.125058 8 6 0 2.138613 1.194872 -0.096412 9 1 0 -0.056895 2.725993 0.242160 10 6 0 3.156354 0.277931 -0.376140 11 6 0 2.915584 -1.095401 -0.262386 12 1 0 2.329432 2.263432 -0.189051 13 1 0 4.137302 0.634167 -0.686272 14 1 0 3.712060 -1.806205 -0.479966 15 16 0 -1.880713 -0.273458 -0.475346 16 8 0 -3.215045 -0.401074 0.101503 17 8 0 -1.360192 1.337070 -0.342703 18 1 0 -0.626899 1.654578 1.576590 19 1 0 -0.888075 -2.182439 0.667450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480988 0.000000 3 C 2.481344 1.411039 0.000000 4 C 2.813141 2.497107 1.503550 0.000000 5 H 2.750744 2.163639 3.422180 4.659616 0.000000 6 H 1.107968 2.157901 2.872403 2.893610 3.452368 7 C 2.520634 1.401574 2.433852 3.791692 1.088178 8 C 3.770169 2.432017 1.398127 2.539634 3.894358 9 H 3.907413 3.445287 2.195609 1.108929 5.570813 10 C 4.279095 2.800040 2.420891 3.814643 3.410380 11 C 3.792323 2.421521 2.798566 4.300315 2.157954 12 H 4.640725 3.421309 2.161295 2.764667 4.983745 13 H 5.367442 3.888731 3.406934 4.693999 4.307233 14 H 4.673254 3.408409 3.888034 5.389598 2.482746 15 S 1.844609 2.681010 3.032838 2.717521 4.157878 16 O 2.639339 3.861965 4.249371 3.624781 5.193894 17 O 2.722565 2.903740 2.398074 1.431183 4.907622 18 H 2.874877 2.876289 2.180093 1.106921 4.963238 19 H 1.103830 2.175049 3.432282 3.910112 2.447519 6 7 8 9 10 6 H 0.000000 7 C 3.229751 0.000000 8 C 4.192812 2.806192 0.000000 9 H 3.986569 4.617951 2.698003 0.000000 10 C 4.828076 2.425130 1.398151 4.086597 0.000000 11 C 4.441735 1.397074 2.424166 4.867572 1.398910 12 H 4.964059 3.895582 1.089410 2.468697 2.158939 13 H 5.900741 3.410269 2.158028 4.777972 1.088736 14 H 5.334712 2.156725 3.410177 5.938628 2.159447 15 S 2.462576 3.811785 4.295877 3.582992 5.068127 16 O 2.783037 5.007764 5.589979 4.446599 6.425256 17 O 3.040953 4.209117 3.510344 1.992424 4.639189 18 H 2.521321 4.202283 3.264708 1.803756 4.474518 19 H 1.750252 2.675035 4.598973 4.996443 4.847670 11 12 13 14 15 11 C 0.000000 12 H 3.410383 0.000000 13 H 2.159555 2.483974 0.000000 14 H 1.089475 4.307927 2.485720 0.000000 15 S 4.870874 4.923727 6.089727 5.799004 0.000000 16 O 6.180544 6.158347 7.466547 7.092058 1.459275 17 O 4.919921 3.807240 5.552887 5.968815 1.697744 18 H 4.847000 3.496868 5.372094 5.918868 3.082177 19 H 4.063751 5.554432 5.917791 4.755981 2.436293 16 17 18 19 16 O 0.000000 17 O 2.580493 0.000000 18 H 3.619404 2.078994 0.000000 19 H 2.984685 3.691917 3.951892 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3232968 0.7100511 0.5832616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3126108539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.767144005152E-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 0.000042745 -0.000352923 -0.000799784 2 6 0.000066230 -0.000121321 -0.000562249 3 6 0.000041880 -0.000092579 -0.000298559 4 6 -0.000035798 -0.000137660 -0.000409880 5 1 0.000028569 0.000002187 -0.000037083 6 1 0.000023391 -0.000088783 -0.000078230 7 6 0.000281003 0.000018146 -0.000228359 8 6 0.000135139 0.000014585 0.000264660 9 1 -0.000003213 -0.000010708 -0.000032409 10 6 0.000350772 0.000159977 0.000686150 11 6 0.000388394 0.000117243 0.000466254 12 1 0.000005196 0.000001767 0.000036397 13 1 0.000021843 0.000017655 0.000106810 14 1 0.000036472 0.000022496 0.000072174 15 16 -0.001475500 0.000132020 0.000143322 16 8 0.000009784 0.000558263 0.001532562 17 8 0.000077188 -0.000226482 -0.000705898 18 1 -0.000010776 -0.000012610 -0.000036911 19 1 0.000016683 -0.000001272 -0.000118967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532562 RMS 0.000376877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013523166 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.14519 # 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 -0.744194 -1.095146 0.714690 2 6 0 0.628832 -0.648976 0.384285 3 6 0 0.874657 0.736744 0.284079 4 6 0 -0.276366 1.674694 0.520445 5 1 0 1.479586 -2.630405 0.206124 6 1 0 -1.023168 -0.843499 1.757257 7 6 0 1.660538 -1.560725 0.121342 8 6 0 2.140872 1.195475 -0.091870 9 1 0 -0.057518 2.723916 0.235890 10 6 0 3.162015 0.280458 -0.365051 11 6 0 2.922067 -1.093369 -0.255233 12 1 0 2.330862 2.264427 -0.181678 13 1 0 4.144920 0.638439 -0.666825 14 1 0 3.721180 -1.802853 -0.467322 15 16 0 -1.889096 -0.272681 -0.474834 16 8 0 -3.215993 -0.394302 0.120758 17 8 0 -1.358903 1.334312 -0.351620 18 1 0 -0.629398 1.652187 1.569315 19 1 0 -0.885162 -2.187836 0.644783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481025 0.000000 3 C 2.482322 1.410919 0.000000 4 C 2.815779 2.497473 1.503487 0.000000 5 H 2.749701 2.163696 3.421945 4.660048 0.000000 6 H 1.108196 2.156849 2.875615 2.903225 3.444245 7 C 2.520230 1.401728 2.433609 3.791941 1.088185 8 C 3.771086 2.432075 1.398239 2.539216 3.894028 9 H 3.909733 3.445214 2.195479 1.108933 5.570667 10 C 4.279789 2.800423 2.421069 3.814507 3.410268 11 C 3.792390 2.421858 2.798582 4.300445 2.157795 12 H 4.641785 3.421277 2.161314 2.763765 4.983416 13 H 5.368178 3.889106 3.407125 4.693741 4.307132 14 H 4.673068 3.408707 3.888039 5.389749 2.482562 15 S 1.844510 2.686940 3.038621 2.717306 4.167804 16 O 2.636993 3.862252 4.247276 3.616891 5.201530 17 O 2.723445 2.902771 2.397914 1.431168 4.907859 18 H 2.879479 2.877984 2.179919 1.106918 4.964544 19 H 1.103961 2.174425 3.432235 3.912190 2.445470 6 7 8 9 10 6 H 0.000000 7 C 3.223803 0.000000 8 C 4.193785 2.805854 0.000000 9 H 3.996685 4.617682 2.697494 0.000000 10 C 4.825270 2.425070 1.398077 4.086198 0.000000 11 C 4.435925 1.397028 2.423997 4.867319 1.398941 12 H 4.966708 3.895246 1.089413 2.467762 2.158837 13 H 5.897580 3.410232 2.158025 4.777509 1.088724 14 H 5.327096 2.156710 3.410031 5.938409 2.159469 15 S 2.461280 3.822877 4.306134 3.583212 5.082494 16 O 2.772794 5.014090 5.591834 4.439877 6.431975 17 O 3.050073 4.209745 3.512146 1.992428 4.642143 18 H 2.533540 4.202765 3.262287 1.803794 4.471938 19 H 1.750396 2.673545 4.598514 4.997749 4.846842 11 12 13 14 15 11 C 0.000000 12 H 3.410239 0.000000 13 H 2.159615 2.483950 0.000000 14 H 1.089463 4.307823 2.485813 0.000000 15 S 4.885596 4.932637 6.105436 5.815211 0.000000 16 O 6.189172 6.158564 7.474616 7.103114 1.459513 17 O 4.922361 3.808984 5.556587 5.971803 1.696678 18 H 4.845612 3.493416 5.368624 5.917155 3.077418 19 H 4.062374 5.554142 5.916914 4.754301 2.435004 16 17 18 19 16 O 0.000000 17 O 2.580704 0.000000 18 H 3.602347 2.079233 0.000000 19 H 2.987330 3.690905 3.958023 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3309919 0.7082817 0.5817667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2655749488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.769066426705E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000035852 -0.000331504 -0.000745680 2 6 0.000057209 -0.000107957 -0.000517882 3 6 0.000038307 -0.000082545 -0.000255333 4 6 -0.000044999 -0.000129355 -0.000393108 5 1 0.000025779 0.000002901 -0.000038261 6 1 0.000021665 -0.000083694 -0.000074987 7 6 0.000251193 0.000019953 -0.000234164 8 6 0.000120862 0.000019035 0.000285260 9 1 -0.000003864 -0.000010138 -0.000030887 10 6 0.000314752 0.000152466 0.000651505 11 6 0.000340967 0.000114430 0.000410318 12 1 0.000004508 0.000001611 0.000039356 13 1 0.000018174 0.000016184 0.000101117 14 1 0.000032271 0.000020514 0.000062420 15 16 -0.001378855 0.000100415 0.000154187 16 8 0.000058715 0.000549528 0.001460960 17 8 0.000105659 -0.000241049 -0.000726512 18 1 -0.000013985 -0.000011579 -0.000036942 19 1 0.000015789 0.000000786 -0.000111365 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460960 RMS 0.000357297 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014246379 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.41444 # 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 -0.743220 -1.100697 0.701918 2 6 0 0.629576 -0.650729 0.375555 3 6 0 0.874800 0.735310 0.280053 4 6 0 -0.277272 1.672553 0.513697 5 1 0 1.483918 -2.630760 0.198319 6 1 0 -1.020035 -0.859328 1.747725 7 6 0 1.664269 -1.560678 0.117337 8 6 0 2.143043 1.196149 -0.086783 9 1 0 -0.058300 2.721855 0.229545 10 6 0 3.167373 0.283030 -0.353934 11 6 0 2.928125 -1.091301 -0.248590 12 1 0 2.332288 2.265499 -0.173395 13 1 0 4.152149 0.642742 -0.647392 14 1 0 3.729663 -1.799485 -0.455755 15 16 0 -1.897310 -0.272066 -0.474243 16 8 0 -3.216440 -0.387256 0.140170 17 8 0 -1.357228 1.331251 -0.361227 18 1 0 -0.632642 1.649895 1.561761 19 1 0 -0.882267 -2.193099 0.622340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481064 0.000000 3 C 2.483321 1.410801 0.000000 4 C 2.818413 2.497819 1.503425 0.000000 5 H 2.748609 2.163755 3.421715 4.660447 0.000000 6 H 1.108421 2.155824 2.878773 2.912893 3.436337 7 C 2.519785 1.401881 2.433372 3.792159 1.088191 8 C 3.772011 2.432139 1.398350 2.538792 3.893708 9 H 3.912053 3.445116 2.195357 1.108930 5.570450 10 C 4.280451 2.800799 2.421237 3.814333 3.410158 11 C 3.792403 2.422186 2.798591 4.300528 2.157636 12 H 4.642865 3.421252 2.161334 2.762876 4.983097 13 H 5.368878 3.889474 3.407307 4.693443 4.307029 14 H 4.672814 3.408996 3.888038 5.389843 2.482378 15 S 1.844427 2.692712 3.044399 2.717001 4.177139 16 O 2.634649 3.862209 4.244758 3.608469 5.208652 17 O 2.724272 2.901463 2.397569 1.431183 4.907417 18 H 2.883975 2.879783 2.179822 1.106905 4.966167 19 H 1.104087 2.173815 3.432204 3.914216 2.443394 6 7 8 9 10 6 H 0.000000 7 C 3.218003 0.000000 8 C 4.194696 2.805528 0.000000 9 H 4.006829 4.617351 2.696991 0.000000 10 C 4.822483 2.425011 1.398001 4.085742 0.000000 11 C 4.430242 1.396979 2.423832 4.866982 1.398972 12 H 4.969237 3.894920 1.089415 2.466888 2.158737 13 H 5.894429 3.410194 2.158019 4.776988 1.088712 14 H 5.319666 2.156691 3.409886 5.938082 2.159492 15 S 2.460007 3.833449 4.316276 3.583412 5.096432 16 O 2.762477 5.019836 5.593098 4.432652 6.437895 17 O 3.059414 4.209717 3.513612 1.992487 4.644442 18 H 2.545752 4.203562 3.260064 1.803821 4.469712 19 H 1.750547 2.672045 4.598082 4.998998 4.846020 11 12 13 14 15 11 C 0.000000 12 H 3.410100 0.000000 13 H 2.159673 2.483930 0.000000 14 H 1.089452 4.307723 2.485899 0.000000 15 S 4.899682 4.941583 6.120687 5.830624 0.000000 16 O 6.196974 6.158231 7.481795 7.113217 1.459752 17 O 4.923992 3.810594 5.559602 5.973852 1.695608 18 H 4.844645 3.490064 5.365533 5.915936 3.072235 19 H 4.060980 5.553886 5.916042 4.752590 2.433758 16 17 18 19 16 O 0.000000 17 O 2.580956 0.000000 18 H 3.584259 2.079529 0.000000 19 H 2.990304 3.689720 3.964016 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3383664 0.7066329 0.5803919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2250094368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.770887817912E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-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 0.000029875 -0.000312310 -0.000695472 2 6 0.000049260 -0.000096578 -0.000478012 3 6 0.000034151 -0.000074198 -0.000219094 4 6 -0.000052600 -0.000121803 -0.000377459 5 1 0.000023443 0.000003594 -0.000038938 6 1 0.000020195 -0.000078973 -0.000071886 7 6 0.000225641 0.000021298 -0.000237171 8 6 0.000106810 0.000022059 0.000299232 9 1 -0.000004421 -0.000009672 -0.000029648 10 6 0.000282291 0.000144911 0.000618556 11 6 0.000300106 0.000111581 0.000361850 12 1 0.000003677 0.000001290 0.000041406 13 1 0.000014865 0.000014784 0.000095785 14 1 0.000028665 0.000018838 0.000054069 15 16 -0.001287382 0.000072915 0.000164186 16 8 0.000101513 0.000542370 0.001387829 17 8 0.000125267 -0.000252124 -0.000734023 18 1 -0.000016304 -0.000010535 -0.000036929 19 1 0.000014948 0.000002556 -0.000104281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387829 RMS 0.000338840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 37 Maximum DWI gradient std dev = 0.014998949 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.68369 # 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 -0.742293 -1.106216 0.689340 2 6 0 0.630250 -0.652419 0.367040 3 6 0 0.874886 0.733936 0.276411 4 6 0 -0.278347 1.670440 0.506871 5 1 0 1.487982 -2.631066 0.189997 6 1 0 -1.017013 -0.875105 1.738249 7 6 0 1.667767 -1.560583 0.113076 8 6 0 2.145110 1.196879 -0.081222 9 1 0 -0.059232 2.719803 0.223087 10 6 0 3.172441 0.285638 -0.342799 11 6 0 2.933799 -1.089202 -0.242406 12 1 0 2.333671 2.266630 -0.164317 13 1 0 4.159006 0.647067 -0.627979 14 1 0 3.737582 -1.796101 -0.445154 15 16 0 -1.905346 -0.271601 -0.473571 16 8 0 -3.216395 -0.379923 0.159669 17 8 0 -1.355246 1.327910 -0.371401 18 1 0 -0.636521 1.647726 1.553958 19 1 0 -0.879388 -2.198239 0.600115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481108 0.000000 3 C 2.484339 1.410688 0.000000 4 C 2.821057 2.498155 1.503362 0.000000 5 H 2.747478 2.163815 3.421490 4.660825 0.000000 6 H 1.108644 2.154826 2.881886 2.922622 3.428627 7 C 2.519309 1.402035 2.433137 3.792353 1.088198 8 C 3.772945 2.432210 1.398459 2.538357 3.893398 9 H 3.914382 3.444995 2.195242 1.108921 5.570167 10 C 4.281088 2.801172 2.421395 3.814126 3.410050 11 C 3.792373 2.422507 2.798593 4.300572 2.157477 12 H 4.643962 3.421233 2.161353 2.761987 4.982787 13 H 5.369550 3.889840 3.407479 4.693110 4.306926 14 H 4.672505 3.409279 3.888030 5.389893 2.482194 15 S 1.844353 2.698313 3.050126 2.716600 4.185938 16 O 2.632344 3.861856 4.241803 3.599537 5.215336 17 O 2.725042 2.899860 2.397071 1.431223 4.906384 18 H 2.888417 2.881692 2.179791 1.106886 4.968095 19 H 1.104206 2.173221 3.432188 3.916200 2.441306 6 7 8 9 10 6 H 0.000000 7 C 3.212337 0.000000 8 C 4.195547 2.805211 0.000000 9 H 4.017016 4.616961 2.696484 0.000000 10 C 4.819711 2.424953 1.397924 4.085229 0.000000 11 C 4.424674 1.396927 2.423670 4.866562 1.399004 12 H 4.971654 3.894604 1.089416 2.466056 2.158639 13 H 5.891283 3.410154 2.158012 4.776409 1.088701 14 H 5.312406 2.156670 3.409743 5.937654 2.159514 15 S 2.458760 3.843536 4.326265 3.583569 5.109945 16 O 2.752163 5.025054 5.593753 4.424929 6.443033 17 O 3.068924 4.209123 3.514807 1.992594 4.646192 18 H 2.558010 4.204656 3.257998 1.803837 4.467792 19 H 1.750706 2.670545 4.597678 5.000194 4.845209 11 12 13 14 15 11 C 0.000000 12 H 3.409965 0.000000 13 H 2.159729 2.483912 0.000000 14 H 1.089441 4.307624 2.485979 0.000000 15 S 4.913169 4.950507 6.135484 5.845301 0.000000 16 O 6.204001 6.157308 7.488100 7.122441 1.459992 17 O 4.924933 3.812111 5.562046 5.975097 1.694545 18 H 4.844056 3.486768 5.362765 5.915165 3.066693 19 H 4.059581 5.553662 5.915184 4.750865 2.432556 16 17 18 19 16 O 0.000000 17 O 2.581202 0.000000 18 H 3.565271 2.079868 0.000000 19 H 2.993638 3.688362 3.969918 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3454269 0.7050974 0.5791300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1904303539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.772614314327E-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 0.000024646 -0.000294900 -0.000649135 2 6 0.000042303 -0.000086899 -0.000442110 3 6 0.000029756 -0.000067173 -0.000189050 4 6 -0.000058492 -0.000114756 -0.000362598 5 1 0.000021484 0.000004252 -0.000039115 6 1 0.000018937 -0.000074607 -0.000069016 7 6 0.000203687 0.000022275 -0.000237349 8 6 0.000093190 0.000023766 0.000307228 9 1 -0.000004859 -0.000009273 -0.000028629 10 6 0.000253010 0.000137166 0.000586953 11 6 0.000264868 0.000108556 0.000320244 12 1 0.000002764 0.000000842 0.000042622 13 1 0.000011863 0.000013431 0.000090739 14 1 0.000025537 0.000017413 0.000046995 15 16 -0.001201155 0.000050063 0.000173047 16 8 0.000138892 0.000534664 0.001313834 17 8 0.000137257 -0.000259499 -0.000730145 18 1 -0.000017837 -0.000009481 -0.000036793 19 1 0.000014149 0.000004161 -0.000097722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313834 RMS 0.000321217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015808422 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.95296 # 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 -0.741409 -1.111716 0.676939 2 6 0 0.630856 -0.654058 0.358715 3 6 0 0.874904 0.732609 0.273093 4 6 0 -0.279574 1.668355 0.499961 5 1 0 1.491823 -2.631326 0.181233 6 1 0 -1.014083 -0.890854 1.728819 7 6 0 1.671063 -1.560446 0.108596 8 6 0 2.147059 1.197651 -0.075257 9 1 0 -0.060297 2.717752 0.216481 10 6 0 3.177236 0.288271 -0.331651 11 6 0 2.939133 -1.087076 -0.236623 12 1 0 2.334979 2.267803 -0.154559 13 1 0 4.165511 0.651402 -0.608584 14 1 0 3.745010 -1.792705 -0.435396 15 16 0 -1.913204 -0.271270 -0.472819 16 8 0 -3.215871 -0.372306 0.179200 17 8 0 -1.353031 1.324316 -0.382024 18 1 0 -0.640924 1.645704 1.545931 19 1 0 -0.876524 -2.203270 0.578074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481158 0.000000 3 C 2.485376 1.410579 0.000000 4 C 2.823723 2.498487 1.503300 0.000000 5 H 2.746318 2.163875 3.421269 4.661190 0.000000 6 H 1.108865 2.153852 2.884968 2.932430 3.421086 7 C 2.518808 1.402187 2.432905 3.792533 1.088204 8 C 3.773886 2.432288 1.398567 2.537909 3.893094 9 H 3.916728 3.444855 2.195131 1.108908 5.569825 10 C 4.281704 2.801542 2.421545 3.813888 3.409943 11 C 3.792306 2.422823 2.798589 4.300585 2.157317 12 H 4.645073 3.421222 2.161372 2.761091 4.982483 13 H 5.370197 3.890203 3.407645 4.692744 4.306823 14 H 4.672150 3.409557 3.888016 5.389907 2.482008 15 S 1.844287 2.703741 3.055765 2.716099 4.194264 16 O 2.630102 3.861207 4.238407 3.590129 5.221644 17 O 2.725754 2.898010 2.396454 1.431283 4.904850 18 H 2.892855 2.883715 2.179815 1.106860 4.970312 19 H 1.104318 2.172642 3.432185 3.918154 2.439218 6 7 8 9 10 6 H 0.000000 7 C 3.206787 0.000000 8 C 4.196350 2.804901 0.000000 9 H 4.027270 4.616516 2.695967 0.000000 10 C 4.816951 2.424897 1.397846 4.084660 0.000000 11 C 4.419205 1.396873 2.423509 4.866066 1.399036 12 H 4.973977 3.894294 1.089417 2.465254 2.158543 13 H 5.888140 3.410115 2.158003 4.775771 1.088689 14 H 5.305291 2.156646 3.409600 5.937131 2.159535 15 S 2.457541 3.853179 4.336071 3.583664 5.123045 16 O 2.741912 5.029790 5.593794 4.416729 6.447414 17 O 3.078558 4.208052 3.515790 1.992745 4.647499 18 H 2.570374 4.206021 3.256048 1.803844 4.466126 19 H 1.750877 2.669052 4.597299 5.001343 4.844414 11 12 13 14 15 11 C 0.000000 12 H 3.409832 0.000000 13 H 2.159784 2.483896 0.000000 14 H 1.089431 4.307526 2.486056 0.000000 15 S 4.926103 4.959359 6.149840 5.859312 0.000000 16 O 6.210304 6.155771 7.493556 7.130857 1.460233 17 O 4.925304 3.813572 5.564032 5.975674 1.693497 18 H 4.843799 3.483486 5.360260 5.914789 3.060855 19 H 4.058184 5.553467 5.914341 4.749133 2.431399 16 17 18 19 16 O 0.000000 17 O 2.581409 0.000000 18 H 3.545514 2.080240 0.000000 19 H 2.997344 3.686829 3.975783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3521807 0.7036669 0.5779730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1612998855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.774250275447E-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=9.32D-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=2.50D-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 0.000020025 -0.000278898 -0.000606417 2 6 0.000036231 -0.000078596 -0.000409653 3 6 0.000025368 -0.000061231 -0.000164421 4 6 -0.000062670 -0.000108030 -0.000348233 5 1 0.000019832 0.000004860 -0.000038819 6 1 0.000017859 -0.000070562 -0.000066426 7 6 0.000184816 0.000022952 -0.000234845 8 6 0.000080185 0.000024296 0.000309877 9 1 -0.000005168 -0.000008910 -0.000027768 10 6 0.000226534 0.000129241 0.000556413 11 6 0.000234361 0.000105197 0.000284814 12 1 0.000001816 0.000000305 0.000043086 13 1 0.000009127 0.000012113 0.000085922 14 1 0.000022795 0.000016185 0.000041057 15 16 -0.001119923 0.000031847 0.000180681 16 8 0.000171357 0.000525114 0.001239385 17 8 0.000142759 -0.000263156 -0.000716529 18 1 -0.000018687 -0.000008423 -0.000036470 19 1 0.000013385 0.000005696 -0.000091654 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239385 RMS 0.000304183 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016700509 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.22223 # 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 -0.740563 -1.117209 0.664684 2 6 0 0.631401 -0.655655 0.350552 3 6 0 0.874848 0.731316 0.270040 4 6 0 -0.280934 1.666301 0.492964 5 1 0 1.495485 -2.631542 0.172098 6 1 0 -1.011225 -0.906607 1.719415 7 6 0 1.674187 -1.560271 0.103933 8 6 0 2.148880 1.198449 -0.068953 9 1 0 -0.061479 2.715699 0.209694 10 6 0 3.181774 0.290919 -0.320492 11 6 0 2.944168 -1.084930 -0.231180 12 1 0 2.336187 2.269001 -0.144231 13 1 0 4.171684 0.655738 -0.589202 14 1 0 3.752013 -1.789297 -0.426352 15 16 0 -1.920888 -0.271053 -0.471986 16 8 0 -3.214880 -0.364419 0.198725 17 8 0 -1.350654 1.320500 -0.392989 18 1 0 -0.645746 1.643847 1.537705 19 1 0 -0.873675 -2.208199 0.556167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481214 0.000000 3 C 2.486432 1.410475 0.000000 4 C 2.826425 2.498823 1.503237 0.000000 5 H 2.745132 2.163935 3.421052 4.661552 0.000000 6 H 1.109084 2.152900 2.888037 2.942340 3.413675 7 C 2.518286 1.402339 2.432675 3.792705 1.088210 8 C 3.774834 2.432371 1.398672 2.537445 3.892796 9 H 3.919102 3.444699 2.195023 1.108891 5.569428 10 C 4.282303 2.801911 2.421690 3.813624 3.409837 11 C 3.792210 2.423135 2.798581 4.300574 2.157157 12 H 4.646198 3.421216 2.161390 2.760179 4.982184 13 H 5.370823 3.890565 3.407805 4.692347 4.306719 14 H 4.671756 3.409831 3.887998 5.389894 2.481822 15 S 1.844225 2.708997 3.061288 2.715496 4.202184 16 O 2.627937 3.860277 4.234572 3.580285 5.227627 17 O 2.726410 2.895960 2.395747 1.431360 4.902904 18 H 2.897341 2.885852 2.179884 1.106832 4.972796 19 H 1.104425 2.172078 3.432194 3.920088 2.437139 6 7 8 9 10 6 H 0.000000 7 C 3.201327 0.000000 8 C 4.197116 2.804596 0.000000 9 H 4.037620 4.616021 2.695436 0.000000 10 C 4.814201 2.424842 1.397767 4.084035 0.000000 11 C 4.413814 1.396819 2.423349 4.865497 1.399068 12 H 4.976227 3.893989 1.089418 2.464469 2.158447 13 H 5.884996 3.410077 2.157993 4.775075 1.088678 14 H 5.298292 2.156622 3.409457 5.936520 2.159555 15 S 2.456349 3.862425 4.345674 3.583682 5.135749 16 O 2.731768 5.034086 5.593221 4.408082 6.451064 17 O 3.088279 4.206595 3.516622 1.992932 4.648462 18 H 2.582907 4.207632 3.254176 1.803843 4.464663 19 H 1.751059 2.667570 4.596941 5.002448 4.843634 11 12 13 14 15 11 C 0.000000 12 H 3.409699 0.000000 13 H 2.159837 2.483881 0.000000 14 H 1.089422 4.307428 2.486129 0.000000 15 S 4.938537 4.968097 6.163774 5.872730 0.000000 16 O 6.215933 6.153606 7.498191 7.138529 1.460475 17 O 4.925218 3.815014 5.565665 5.975715 1.692468 18 H 4.843827 3.480180 5.357959 5.914751 3.054781 19 H 4.056794 5.553296 5.913515 4.747401 2.430285 16 17 18 19 16 O 0.000000 17 O 2.581553 0.000000 18 H 3.525117 2.080632 0.000000 19 H 3.001421 3.685122 3.981662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3586352 0.7023334 0.5769123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1370575720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.775798621179E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=4.55D-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 0.000015896 -0.000263975 -0.000566941 2 6 0.000030954 -0.000071423 -0.000380132 3 6 0.000021192 -0.000056132 -0.000144447 4 6 -0.000065197 -0.000101496 -0.000334095 5 1 0.000018431 0.000005407 -0.000038092 6 1 0.000016931 -0.000066795 -0.000064145 7 6 0.000168530 0.000023376 -0.000229879 8 6 0.000067885 0.000023815 0.000307817 9 1 -0.000005346 -0.000008562 -0.000027015 10 6 0.000202536 0.000121132 0.000526683 11 6 0.000207813 0.000101446 0.000254819 12 1 0.000000865 -0.000000285 0.000042884 13 1 0.000006612 0.000010819 0.000081285 14 1 0.000020365 0.000015105 0.000036115 15 16 -0.001043295 0.000017954 0.000187100 16 8 0.000199311 0.000512979 0.001164734 17 8 0.000142824 -0.000263233 -0.000694755 18 1 -0.000018957 -0.000007368 -0.000035919 19 1 0.000012649 0.000007236 -0.000086018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164734 RMS 0.000287543 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017702223 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.49151 # 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 -0.739752 -1.122707 0.652541 2 6 0 0.631887 -0.657221 0.342524 3 6 0 0.874713 0.730048 0.267193 4 6 0 -0.282407 1.664279 0.485873 5 1 0 1.499005 -2.631716 0.162665 6 1 0 -1.008424 -0.922403 1.710012 7 6 0 1.677166 -1.560066 0.099124 8 6 0 2.150567 1.199261 -0.062373 9 1 0 -0.062757 2.713641 0.202696 10 6 0 3.186073 0.293571 -0.309320 11 6 0 2.948945 -1.082768 -0.226013 12 1 0 2.337276 2.270206 -0.133436 13 1 0 4.177547 0.660062 -0.569821 14 1 0 3.758657 -1.785881 -0.417894 15 16 0 -1.928407 -0.270930 -0.471075 16 8 0 -3.213432 -0.356286 0.218216 17 8 0 -1.348178 1.316495 -0.404200 18 1 0 -0.650886 1.642172 1.529302 19 1 0 -0.870839 -2.213037 0.534331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481277 0.000000 3 C 2.487507 1.410374 0.000000 4 C 2.829175 2.499169 1.503175 0.000000 5 H 2.743924 2.163995 3.420837 4.661917 0.000000 6 H 1.109302 2.151968 2.891111 2.952379 3.406352 7 C 2.517746 1.402490 2.432446 3.792874 1.088216 8 C 3.775788 2.432459 1.398777 2.536962 3.892501 9 H 3.921511 3.444531 2.194915 1.108871 5.568981 10 C 4.282887 2.802280 2.421831 3.813336 3.409732 11 C 3.792088 2.423444 2.798569 4.300544 2.156997 12 H 4.647334 3.421216 2.161407 2.759244 4.981889 13 H 5.371430 3.890927 3.407961 4.691921 4.306615 14 H 4.671329 3.410102 3.887977 5.389860 2.481635 15 S 1.844164 2.714087 3.066672 2.714792 4.209762 16 O 2.625858 3.859079 4.230302 3.570046 5.233329 17 O 2.727012 2.893754 2.394981 1.431451 4.900629 18 H 2.901924 2.888106 2.179987 1.106802 4.975525 19 H 1.104526 2.171529 3.432210 3.922012 2.435075 6 7 8 9 10 6 H 0.000000 7 C 3.195929 0.000000 8 C 4.197860 2.804295 0.000000 9 H 4.048098 4.615477 2.694886 0.000000 10 C 4.811455 2.424788 1.397688 4.083357 0.000000 11 C 4.408477 1.396764 2.423188 4.864859 1.399099 12 H 4.978429 3.893688 1.089419 2.463692 2.158351 13 H 5.881847 3.410038 2.157982 4.774321 1.088667 14 H 5.291373 2.156596 3.409313 5.935826 2.159573 15 S 2.455184 3.871324 4.355057 3.583613 5.148081 16 O 2.721765 5.037977 5.592042 4.399028 6.454012 17 O 3.098062 4.204836 3.517358 1.993150 4.649173 18 H 2.595676 4.209460 3.252343 1.803836 4.463352 19 H 1.751254 2.666103 4.596599 5.003512 4.842868 11 12 13 14 15 11 C 0.000000 12 H 3.409566 0.000000 13 H 2.159890 2.483867 0.000000 14 H 1.089413 4.307329 2.486199 0.000000 15 S 4.950525 4.976687 6.177311 5.885627 0.000000 16 O 6.220932 6.150811 7.502035 7.145516 1.460718 17 O 4.924782 3.816470 5.567043 5.975340 1.691466 18 H 4.844090 3.476814 5.355802 5.914996 3.048528 19 H 4.055414 5.553142 5.912703 4.745675 2.429212 16 17 18 19 16 O 0.000000 17 O 2.581622 0.000000 18 H 3.504201 2.081036 0.000000 19 H 3.005860 3.683245 3.987603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3647974 0.7010887 0.5759392 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1171465028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.777261175671E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-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 0.000012166 -0.000249846 -0.000530260 2 6 0.000026373 -0.000065157 -0.000353070 3 6 0.000017382 -0.000051680 -0.000128396 4 6 -0.000066189 -0.000095069 -0.000319946 5 1 0.000017232 0.000005885 -0.000036981 6 1 0.000016133 -0.000063256 -0.000062175 7 6 0.000154400 0.000023590 -0.000222718 8 6 0.000056354 0.000022494 0.000301679 9 1 -0.000005399 -0.000008217 -0.000026311 10 6 0.000180721 0.000112882 0.000497540 11 6 0.000184539 0.000097263 0.000229512 12 1 -0.000000061 -0.000000900 0.000042099 13 1 0.000004285 0.000009546 0.000076784 14 1 0.000018185 0.000014129 0.000032024 15 16 -0.000970829 0.000007907 0.000192357 16 8 0.000223064 0.000497884 0.001090052 17 8 0.000138453 -0.000259961 -0.000666322 18 1 -0.000018746 -0.000006329 -0.000035119 19 1 0.000011938 0.000008836 -0.000080748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090052 RMS 0.000271154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018843875 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 10.76080 # 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 -0.738971 -1.128220 0.640473 2 6 0 0.632320 -0.658764 0.334600 3 6 0 0.874497 0.728794 0.264500 4 6 0 -0.283975 1.662292 0.478683 5 1 0 1.502419 -2.631853 0.152999 6 1 0 -1.005663 -0.938281 1.700580 7 6 0 1.680024 -1.559833 0.094202 8 6 0 2.152117 1.200074 -0.055575 9 1 0 -0.064112 2.711576 0.195464 10 6 0 3.190152 0.296217 -0.298130 11 6 0 2.953498 -1.080596 -0.221062 12 1 0 2.338229 2.271405 -0.122269 13 1 0 4.183120 0.664366 -0.550429 14 1 0 3.764997 -1.782459 -0.409897 15 16 0 -1.935771 -0.270878 -0.470087 16 8 0 -3.211538 -0.347932 0.237652 17 8 0 -1.345660 1.312334 -0.415572 18 1 0 -0.656254 1.640692 1.520741 19 1 0 -0.868015 -2.217788 0.512499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481347 0.000000 3 C 2.488602 1.410276 0.000000 4 C 2.831988 2.499531 1.503113 0.000000 5 H 2.742695 2.164055 3.420624 4.662290 0.000000 6 H 1.109517 2.151051 2.894213 2.962574 3.399069 7 C 2.517189 1.402640 2.432219 3.793047 1.088222 8 C 3.776748 2.432549 1.398880 2.536458 3.892207 9 H 3.923965 3.444352 2.194806 1.108851 5.568487 10 C 4.283458 2.802649 2.421969 3.813025 3.409627 11 C 3.791944 2.423751 2.798555 4.300501 2.156837 12 H 4.648482 3.421219 2.161423 2.758281 4.981595 13 H 5.372020 3.891289 3.408115 4.691467 4.306510 14 H 4.670871 3.410371 3.887955 5.389811 2.481447 15 S 1.844101 2.719020 3.071900 2.713990 4.217060 16 O 2.623871 3.857624 4.225605 3.559455 5.238783 17 O 2.727564 2.891434 2.394183 1.431551 4.898105 18 H 2.906646 2.890476 2.180115 1.106771 4.978477 19 H 1.104621 2.170994 3.432230 3.923935 2.433033 6 7 8 9 10 6 H 0.000000 7 C 3.190563 0.000000 8 C 4.198597 2.803996 0.000000 9 H 4.058737 4.614888 2.694314 0.000000 10 C 4.808711 2.424734 1.397608 4.082625 0.000000 11 C 4.403171 1.396709 2.423026 4.864158 1.399129 12 H 4.980610 3.893389 1.089420 2.462914 2.158256 13 H 5.878690 3.410000 2.157971 4.773511 1.088656 14 H 5.284501 2.156569 3.409169 5.935056 2.159591 15 S 2.454042 3.879923 4.364213 3.583448 5.160064 16 O 2.711927 5.041493 5.590268 4.389608 6.456286 17 O 3.107887 4.202853 3.518045 1.993391 4.649718 18 H 2.608741 4.211481 3.250517 1.803825 4.462146 19 H 1.751463 2.664654 4.596269 5.004538 4.842114 11 12 13 14 15 11 C 0.000000 12 H 3.409432 0.000000 13 H 2.159942 2.483852 0.000000 14 H 1.089404 4.307228 2.486268 0.000000 15 S 4.962118 4.985103 6.190474 5.898073 0.000000 16 O 6.225342 6.147388 7.505117 7.151869 1.460963 17 O 4.924094 3.817968 5.568254 5.974662 1.690492 18 H 4.844543 3.473357 5.353737 5.915470 3.042148 19 H 4.054045 5.552998 5.911903 4.743957 2.428176 16 17 18 19 16 O 0.000000 17 O 2.581606 0.000000 18 H 3.482875 2.081444 0.000000 19 H 3.010648 3.681199 3.993653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3706729 0.6999251 0.5750457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1010312540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000166 -0.000159 -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) = -0.778638985212E-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=9.30D-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 0.000008745 -0.000236270 -0.000495920 2 6 0.000022405 -0.000059617 -0.000328019 3 6 0.000014053 -0.000047707 -0.000115564 4 6 -0.000065810 -0.000088695 -0.000305589 5 1 0.000016191 0.000006293 -0.000035540 6 1 0.000015443 -0.000059895 -0.000060508 7 6 0.000142034 0.000023624 -0.000213644 8 6 0.000045620 0.000020512 0.000292067 9 1 -0.000005338 -0.000007866 -0.000025613 10 6 0.000160821 0.000104526 0.000468796 11 6 0.000163962 0.000092652 0.000208150 12 1 -0.000000946 -0.000001515 0.000040811 13 1 0.000002117 0.000008290 0.000072380 14 1 0.000016205 0.000013222 0.000028653 15 16 -0.000902088 0.000001161 0.000196517 16 8 0.000242887 0.000479720 0.001015470 17 8 0.000130596 -0.000253651 -0.000632610 18 1 -0.000018143 -0.000005320 -0.000034070 19 1 0.000011246 0.000010535 -0.000075768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015470 RMS 0.000254925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020159755 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.03008 # 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 -0.738219 -1.133758 0.628440 2 6 0 0.632705 -0.660289 0.326755 3 6 0 0.874197 0.727547 0.261910 4 6 0 -0.285620 1.660342 0.471391 5 1 0 1.505756 -2.631954 0.143162 6 1 0 -1.002930 -0.954283 1.691088 7 6 0 1.682783 -1.559578 0.089198 8 6 0 2.153528 1.200878 -0.048609 9 1 0 -0.065524 2.709502 0.187978 10 6 0 3.194027 0.298850 -0.286919 11 6 0 2.957859 -1.078421 -0.216268 12 1 0 2.339035 2.272585 -0.110819 13 1 0 4.188423 0.668639 -0.531012 14 1 0 3.771084 -1.779037 -0.402244 15 16 0 -1.942993 -0.270878 -0.469021 16 8 0 -3.209207 -0.339389 0.257022 17 8 0 -1.343149 1.308047 -0.427032 18 1 0 -0.661769 1.639419 1.512042 19 1 0 -0.865201 -2.222457 0.490602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481424 0.000000 3 C 2.489716 1.410182 0.000000 4 C 2.834873 2.499914 1.503052 0.000000 5 H 2.741443 2.164114 3.420412 4.662678 0.000000 6 H 1.109732 2.150148 2.897362 2.972954 3.391779 7 C 2.516616 1.402790 2.431992 3.793227 1.088228 8 C 3.777714 2.432642 1.398982 2.535932 3.891913 9 H 3.926471 3.444165 2.194695 1.108829 5.567951 10 C 4.284017 2.803018 2.422107 3.812694 3.409521 11 C 3.791779 2.424057 2.798540 4.300449 2.156677 12 H 4.649641 3.421225 2.161438 2.757285 4.981301 13 H 5.372593 3.891651 3.408268 4.690986 4.306405 14 H 4.670385 3.410639 3.887932 5.389751 2.481258 15 S 1.844035 2.723806 3.076959 2.713093 4.224135 16 O 2.621976 3.855920 4.220493 3.548554 5.244015 17 O 2.728072 2.889038 2.393375 1.431657 4.895405 18 H 2.911548 2.892961 2.180259 1.106743 4.981629 19 H 1.104713 2.170470 3.432249 3.925865 2.431017 6 7 8 9 10 6 H 0.000000 7 C 3.185199 0.000000 8 C 4.199344 2.803696 0.000000 9 H 4.069568 4.614258 2.693717 0.000000 10 C 4.805965 2.424680 1.397528 4.081843 0.000000 11 C 4.397871 1.396653 2.422862 4.863396 1.399157 12 H 4.982797 3.893089 1.089421 2.462129 2.158159 13 H 5.875521 3.409962 2.157959 4.772644 1.088646 14 H 5.277638 2.156543 3.409023 5.934214 2.159608 15 S 2.452923 3.888265 4.373134 3.583184 5.171723 16 O 2.702276 5.044660 5.587912 4.379868 6.457911 17 O 3.117742 4.200718 3.518727 1.993650 4.650169 18 H 2.622163 4.213667 3.248668 1.803810 4.461002 19 H 1.751686 2.663223 4.595944 5.005526 4.841369 11 12 13 14 15 11 C 0.000000 12 H 3.409297 0.000000 13 H 2.159993 2.483836 0.000000 14 H 1.089396 4.307125 2.486336 0.000000 15 S 4.973365 4.993323 6.203289 5.910133 0.000000 16 O 6.229196 6.143346 7.507466 7.157630 1.461208 17 O 4.923244 3.819529 5.569376 5.973782 1.689551 18 H 4.845144 3.469783 5.351714 5.916123 3.035685 19 H 4.052688 5.552859 5.911112 4.742250 2.427174 16 17 18 19 16 O 0.000000 17 O 2.581501 0.000000 18 H 3.461242 2.081849 0.000000 19 H 3.015770 3.678987 3.999852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762661 0.6988358 0.5742238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0882118816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.779932593399E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000005584 -0.000223054 -0.000463462 2 6 0.000018961 -0.000054620 -0.000304565 3 6 0.000011243 -0.000044087 -0.000105305 4 6 -0.000064230 -0.000082353 -0.000290861 5 1 0.000015272 0.000006627 -0.000033819 6 1 0.000014842 -0.000056663 -0.000059131 7 6 0.000131130 0.000023502 -0.000202945 8 6 0.000035735 0.000018027 0.000279547 9 1 -0.000005179 -0.000007508 -0.000024878 10 6 0.000142598 0.000096143 0.000440279 11 6 0.000145554 0.000087614 0.000190055 12 1 -0.000001772 -0.000002111 0.000039115 13 1 0.000000086 0.000007053 0.000068040 14 1 0.000014384 0.000012359 0.000025864 15 16 -0.000836632 -0.000002845 0.000199613 16 8 0.000258964 0.000458563 0.000941132 17 8 0.000120124 -0.000244657 -0.000594889 18 1 -0.000017235 -0.000004353 -0.000032784 19 1 0.000010572 0.000012362 -0.000071007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000941132 RMS 0.000238802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021686505 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.29937 # 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 -0.737490 -1.139329 0.616404 2 6 0 0.633044 -0.661802 0.318962 3 6 0 0.873814 0.726302 0.259380 4 6 0 -0.287326 1.658433 0.463992 5 1 0 1.509042 -2.632022 0.133210 6 1 0 -1.000213 -0.970447 1.681502 7 6 0 1.685463 -1.559305 0.084141 8 6 0 2.154800 1.201664 -0.041523 9 1 0 -0.066975 2.707420 0.180221 10 6 0 3.197710 0.301460 -0.275681 11 6 0 2.962057 -1.076247 -0.211579 12 1 0 2.339686 2.273734 -0.099163 13 1 0 4.193472 0.672871 -0.511559 14 1 0 3.776960 -1.775618 -0.394829 15 16 0 -1.950083 -0.270912 -0.467880 16 8 0 -3.206447 -0.330687 0.276316 17 8 0 -1.340690 1.303666 -0.438518 18 1 0 -0.667359 1.638362 1.503219 19 1 0 -0.862396 -2.227045 0.468568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481508 0.000000 3 C 2.490852 1.410090 0.000000 4 C 2.837842 2.500322 1.502991 0.000000 5 H 2.740168 2.164172 3.420201 4.663085 0.000000 6 H 1.109945 2.149257 2.900581 2.983547 3.384435 7 C 2.516026 1.402939 2.431765 3.793419 1.088234 8 C 3.778685 2.432734 1.399084 2.535383 3.891617 9 H 3.929036 3.443971 2.194580 1.108808 5.567377 10 C 4.284564 2.803388 2.422246 3.812345 3.409414 11 C 3.791594 2.424364 2.798525 4.300391 2.156517 12 H 4.650811 3.421232 2.161453 2.756253 4.981005 13 H 5.373151 3.892013 3.408420 4.690478 4.306299 14 H 4.669873 3.410907 3.887910 5.389684 2.481069 15 S 1.843963 2.728454 3.081840 2.712106 4.231040 16 O 2.620173 3.853978 4.214978 3.537384 5.249044 17 O 2.728540 2.886601 2.392580 1.431768 4.892595 18 H 2.916664 2.895560 2.180414 1.106716 4.984960 19 H 1.104800 2.169956 3.432265 3.927807 2.429031 6 7 8 9 10 6 H 0.000000 7 C 3.179807 0.000000 8 C 4.200118 2.803394 0.000000 9 H 4.080623 4.613591 2.693094 0.000000 10 C 4.803215 2.424625 1.397447 4.081012 0.000000 11 C 4.392554 1.396598 2.422697 4.862580 1.399185 12 H 4.985018 3.892788 1.089422 2.461331 2.158062 13 H 5.872340 3.409923 2.157947 4.771724 1.088635 14 H 5.270752 2.156516 3.408875 5.933308 2.159624 15 S 2.451824 3.896393 4.381818 3.582820 5.183080 16 O 2.692825 5.047496 5.584988 4.369853 6.458911 17 O 3.127619 4.198497 3.519440 1.993920 4.650592 18 H 2.635994 4.215997 3.246770 1.803793 4.459882 19 H 1.751924 2.661813 4.595619 5.006474 4.840631 11 12 13 14 15 11 C 0.000000 12 H 3.409158 0.000000 13 H 2.160043 2.483819 0.000000 14 H 1.089388 4.307020 2.486404 0.000000 15 S 4.984313 5.001329 6.215778 5.921865 0.000000 16 O 6.232523 6.138695 7.509106 7.162836 1.461455 17 O 4.922308 3.821172 5.570474 5.972791 1.688644 18 H 4.845854 3.466070 5.349690 5.916909 3.029181 19 H 4.051343 5.552716 5.910327 4.740555 2.426201 16 17 18 19 16 O 0.000000 17 O 2.581307 0.000000 18 H 3.439391 2.082244 0.000000 19 H 3.021210 3.676614 4.006234 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3815792 0.6978146 0.5734668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0782310169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.781142263842E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000002638 -0.000210051 -0.000432450 2 6 0.000015972 -0.000050060 -0.000282359 3 6 0.000009019 -0.000040695 -0.000097032 4 6 -0.000061643 -0.000076039 -0.000275650 5 1 0.000014445 0.000006890 -0.000031862 6 1 0.000014312 -0.000053517 -0.000058021 7 6 0.000121364 0.000023254 -0.000190918 8 6 0.000026670 0.000015194 0.000264686 9 1 -0.000004937 -0.000007142 -0.000024074 10 6 0.000125855 0.000087774 0.000411862 11 6 0.000128920 0.000082204 0.000174558 12 1 -0.000002527 -0.000002673 0.000037074 13 1 -0.000001819 0.000005838 0.000063743 14 1 0.000012689 0.000011520 0.000023553 15 16 -0.000774063 -0.000004642 0.000201641 16 8 0.000271451 0.000434620 0.000867201 17 8 0.000107841 -0.000233372 -0.000554272 18 1 -0.000016101 -0.000003439 -0.000031286 19 1 0.000009913 0.000014335 -0.000066397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867201 RMS 0.000222763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023470336 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.56867 # 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 -0.736784 -1.144938 0.604329 2 6 0 0.633343 -0.663308 0.311201 3 6 0 0.873348 0.725053 0.256870 4 6 0 -0.289078 1.656568 0.456484 5 1 0 1.512298 -2.632060 0.123197 6 1 0 -0.997503 -0.986813 1.671788 7 6 0 1.688081 -1.559018 0.079059 8 6 0 2.155934 1.202423 -0.034357 9 1 0 -0.068446 2.705332 0.172186 10 6 0 3.201215 0.304040 -0.264412 11 6 0 2.966114 -1.074081 -0.206947 12 1 0 2.340175 2.274845 -0.087371 13 1 0 4.198280 0.677055 -0.492061 14 1 0 3.782661 -1.772207 -0.387553 15 16 0 -1.957052 -0.270962 -0.466662 16 8 0 -3.203265 -0.321859 0.295531 17 8 0 -1.338318 1.299219 -0.449979 18 1 0 -0.672963 1.637527 1.494290 19 1 0 -0.859599 -2.231548 0.446332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481600 0.000000 3 C 2.492010 1.410000 0.000000 4 C 2.840904 2.500759 1.502931 0.000000 5 H 2.738867 2.164231 3.419990 4.663515 0.000000 6 H 1.110157 2.148375 2.903888 2.994378 3.376992 7 C 2.515420 1.403089 2.431540 3.793626 1.088241 8 C 3.779661 2.432827 1.399186 2.534809 3.891317 9 H 3.931666 3.443772 2.194460 1.108787 5.566768 10 C 4.285100 2.803758 2.422386 3.811977 3.409306 11 C 3.791390 2.424671 2.798513 4.300332 2.156357 12 H 4.651993 3.421239 2.161467 2.755180 4.980706 13 H 5.373694 3.892375 3.408574 4.689943 4.306192 14 H 4.669333 3.411175 3.887890 5.389616 2.480879 15 S 1.843884 2.732974 3.086536 2.711034 4.237819 16 O 2.618462 3.851803 4.209072 3.525984 5.253881 17 O 2.728976 2.884156 2.391813 1.431879 4.889735 18 H 2.922023 2.898271 2.180572 1.106694 4.988451 19 H 1.104884 2.169450 3.432272 3.929765 2.427081 6 7 8 9 10 6 H 0.000000 7 C 3.174361 0.000000 8 C 4.200935 2.803089 0.000000 9 H 4.091930 4.612888 2.692445 0.000000 10 C 4.800460 2.424569 1.397366 4.080136 0.000000 11 C 4.387200 1.396543 2.422529 4.861713 1.399211 12 H 4.987299 3.892484 1.089424 2.460518 2.157963 13 H 5.869146 3.409884 2.157935 4.770753 1.088625 14 H 5.263810 2.156488 3.408726 5.932342 2.159640 15 S 2.450744 3.904342 4.390262 3.582357 5.194155 16 O 2.683586 5.050018 5.581511 4.359608 6.459307 17 O 3.137514 4.196247 3.520214 1.994196 4.651041 18 H 2.650282 4.218448 3.244801 1.803776 4.458753 19 H 1.752178 2.660425 4.595287 5.007381 4.839895 11 12 13 14 15 11 C 0.000000 12 H 3.409017 0.000000 13 H 2.160093 2.483799 0.000000 14 H 1.089380 4.306913 2.486473 0.000000 15 S 4.994998 5.009107 6.227961 5.933321 0.000000 16 O 6.235347 6.133450 7.510060 7.167515 1.461703 17 O 4.921357 3.822911 5.571605 5.971765 1.687773 18 H 4.846638 3.462200 5.347626 5.917787 3.022672 19 H 4.050010 5.552565 5.909544 4.738875 2.425254 16 17 18 19 16 O 0.000000 17 O 2.581027 0.000000 18 H 3.417403 2.082626 0.000000 19 H 3.026950 3.674080 4.012829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3866125 0.6968560 0.5727683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706773930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.782268152035E-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=9.26D-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=7.23D-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 -0.000000141 -0.000197137 -0.000402517 2 6 0.000013365 -0.000045824 -0.000261092 3 6 0.000007375 -0.000037453 -0.000090213 4 6 -0.000058237 -0.000069768 -0.000259888 5 1 0.000013683 0.000007083 -0.000029726 6 1 0.000013839 -0.000050413 -0.000057155 7 6 0.000112508 0.000022897 -0.000177833 8 6 0.000018450 0.000012145 0.000247977 9 1 -0.000004630 -0.000006769 -0.000023178 10 6 0.000110420 0.000079498 0.000383474 11 6 0.000113706 0.000076461 0.000161079 12 1 -0.000003203 -0.000003190 0.000034765 13 1 -0.000003609 0.000004651 0.000059464 14 1 0.000011088 0.000010696 0.000021612 15 16 -0.000714062 -0.000004756 0.000202671 16 8 0.000280535 0.000408207 0.000793798 17 8 0.000094448 -0.000220202 -0.000511757 18 1 -0.000014805 -0.000002588 -0.000029606 19 1 0.000009269 0.000016464 -0.000061874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793798 RMS 0.000206816 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025575386 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 11.83796 # 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 -0.736097 -1.150590 0.592180 2 6 0 0.633604 -0.664808 0.303451 3 6 0 0.872801 0.723796 0.254348 4 6 0 -0.290862 1.654751 0.448866 5 1 0 1.515541 -2.632072 0.113171 6 1 0 -0.994793 -1.003416 1.661916 7 6 0 1.690648 -1.558720 0.073977 8 6 0 2.156929 1.203149 -0.027150 9 1 0 -0.069922 2.703238 0.163864 10 6 0 3.204553 0.306583 -0.253110 11 6 0 2.970048 -1.071928 -0.202328 12 1 0 2.340500 2.275908 -0.075508 13 1 0 4.202861 0.681181 -0.472512 14 1 0 3.788216 -1.768812 -0.380332 15 16 0 -1.963909 -0.271012 -0.465368 16 8 0 -3.199666 -0.312937 0.314663 17 8 0 -1.336066 1.294733 -0.461371 18 1 0 -0.678528 1.636920 1.485268 19 1 0 -0.856809 -2.235964 0.423830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481698 0.000000 3 C 2.493192 1.409911 0.000000 4 C 2.844066 2.501227 1.502872 0.000000 5 H 2.737537 2.164289 3.419780 4.663971 0.000000 6 H 1.110368 2.147500 2.907303 3.005471 3.369408 7 C 2.514795 1.403239 2.431314 3.793853 1.088247 8 C 3.780643 2.432917 1.399288 2.534209 3.891014 9 H 3.934366 3.443569 2.194334 1.108768 5.566129 10 C 4.285626 2.804129 2.422529 3.811594 3.409195 11 C 3.791166 2.424980 2.798504 4.300275 2.156196 12 H 4.653187 3.421245 2.161481 2.754064 4.980404 13 H 5.374222 3.892737 3.408730 4.689383 4.306084 14 H 4.668767 3.411445 3.887873 5.389548 2.480688 15 S 1.843797 2.737377 3.091045 2.709885 4.244512 16 O 2.616840 3.849403 4.202790 3.514392 5.258533 17 O 2.729384 2.881728 2.391091 1.431990 4.886876 18 H 2.927650 2.901092 2.180728 1.106676 4.992081 19 H 1.104965 2.168952 3.432266 3.931740 2.425171 6 7 8 9 10 6 H 0.000000 7 C 3.168834 0.000000 8 C 4.201812 2.802779 0.000000 9 H 4.103514 4.612155 2.691769 0.000000 10 C 4.797700 2.424510 1.397284 4.079217 0.000000 11 C 4.381788 1.396487 2.422359 4.860801 1.399236 12 H 4.989668 3.892175 1.089425 2.459684 2.157862 13 H 5.865940 3.409842 2.157923 4.769734 1.088614 14 H 5.256784 2.156462 3.408575 5.931324 2.159655 15 S 2.449681 3.912145 4.398466 3.581799 5.204966 16 O 2.674568 5.052235 5.577497 4.349178 6.459117 17 O 3.147428 4.194019 3.521073 1.994473 4.651562 18 H 2.665070 4.221001 3.242743 1.803758 4.457586 19 H 1.752447 2.659059 4.594943 5.008242 4.839158 11 12 13 14 15 11 C 0.000000 12 H 3.408873 0.000000 13 H 2.160143 2.483777 0.000000 14 H 1.089372 4.306803 2.486543 0.000000 15 S 5.005456 5.016646 6.239854 5.944542 0.000000 16 O 6.237686 6.127626 7.510348 7.171686 1.461951 17 O 4.920448 3.824753 5.572816 5.970774 1.686939 18 H 4.847467 3.458158 5.345493 5.918722 3.016188 19 H 4.048690 5.552397 5.908758 4.737211 2.424330 16 17 18 19 16 O 0.000000 17 O 2.580666 0.000000 18 H 3.395350 2.082990 0.000000 19 H 3.032974 3.671388 4.019659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3913646 0.6959558 0.5721230 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0651886818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.783310433490E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-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=5.51D-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 -0.000002776 -0.000184220 -0.000373337 2 6 0.000011087 -0.000041871 -0.000240504 3 6 0.000006313 -0.000034275 -0.000084411 4 6 -0.000054202 -0.000063568 -0.000243560 5 1 0.000012963 0.000007211 -0.000027456 6 1 0.000013413 -0.000047326 -0.000056511 7 6 0.000104314 0.000022465 -0.000163961 8 6 0.000011057 0.000009003 0.000229916 9 1 -0.000004277 -0.000006392 -0.000022175 10 6 0.000096164 0.000071351 0.000355053 11 6 0.000099665 0.000070474 0.000149104 12 1 -0.000003796 -0.000003655 0.000032248 13 1 -0.000005294 0.000003497 0.000055183 14 1 0.000009559 0.000009879 0.000019947 15 16 -0.000656314 -0.000003683 0.000202703 16 8 0.000286324 0.000379709 0.000721103 17 8 0.000080569 -0.000205541 -0.000468184 18 1 -0.000013406 -0.000001811 -0.000027779 19 1 0.000008635 0.000018754 -0.000057379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721103 RMS 0.000190982 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028082042 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.10725 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735429 -1.156288 0.579927 2 6 0 0.633830 -0.666305 0.295699 3 6 0 0.872174 0.722530 0.251787 4 6 0 -0.292666 1.652984 0.441139 5 1 0 1.518784 -2.632059 0.103176 6 1 0 -0.992079 -1.020287 1.651851 7 6 0 1.693176 -1.558415 0.068919 8 6 0 2.157789 1.203837 -0.019932 9 1 0 -0.071387 2.701141 0.155254 10 6 0 3.207730 0.309082 -0.241775 11 6 0 2.973875 -1.069793 -0.197684 12 1 0 2.340658 2.276918 -0.063629 13 1 0 4.207221 0.685243 -0.452909 14 1 0 3.793648 -1.765438 -0.373088 15 16 0 -1.970664 -0.271049 -0.463998 16 8 0 -3.195657 -0.303955 0.333710 17 8 0 -1.333958 1.290234 -0.472659 18 1 0 -0.684010 1.636544 1.476167 19 1 0 -0.854025 -2.240283 0.401003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481803 0.000000 3 C 2.494398 1.409822 0.000000 4 C 2.847335 2.501730 1.502814 0.000000 5 H 2.736176 2.164346 3.419569 4.664457 0.000000 6 H 1.110579 2.146633 2.910846 3.016849 3.361641 7 C 2.514151 1.403390 2.431090 3.794101 1.088254 8 C 3.781631 2.433003 1.399391 2.533585 3.890704 9 H 3.937139 3.443363 2.194203 1.108750 5.565463 10 C 4.286141 2.804499 2.422677 3.811196 3.409082 11 C 3.790923 2.425292 2.798499 4.300221 2.156034 12 H 4.654394 3.421248 2.161494 2.752904 4.980096 13 H 5.374735 3.893098 3.408890 4.688798 4.305974 14 H 4.668172 3.411717 3.887861 5.389484 2.480497 15 S 1.843702 2.741671 3.095363 2.708663 4.251153 16 O 2.615305 3.846780 4.196144 3.502643 5.262999 17 O 2.729770 2.879342 2.390424 1.432098 4.884066 18 H 2.933565 2.904018 2.180879 1.106663 4.995835 19 H 1.105044 2.168458 3.432243 3.933734 2.423306 6 7 8 9 10 6 H 0.000000 7 C 3.163202 0.000000 8 C 4.202768 2.802463 0.000000 9 H 4.115398 4.611394 2.691066 0.000000 10 C 4.794938 2.424448 1.397203 4.078258 0.000000 11 C 4.376302 1.396431 2.422186 4.859849 1.399260 12 H 4.992150 3.891861 1.089428 2.458829 2.157760 13 H 5.862727 3.409799 2.157911 4.768668 1.088604 14 H 5.249648 2.156435 3.408423 5.930259 2.159670 15 S 2.448633 3.919826 4.406429 3.581151 5.215525 16 O 2.665780 5.054154 5.572960 4.338607 6.458355 17 O 3.157361 4.191855 3.522034 1.994748 4.652192 18 H 2.680396 4.223639 3.240582 1.803742 4.456357 19 H 1.752732 2.657716 4.594581 5.009051 4.838417 11 12 13 14 15 11 C 0.000000 12 H 3.408726 0.000000 13 H 2.160193 2.483752 0.000000 14 H 1.089364 4.306690 2.486614 0.000000 15 S 5.015714 5.023936 6.251471 5.955565 0.000000 16 O 6.239552 6.121239 7.509985 7.175366 1.462200 17 O 4.919631 3.826703 5.574143 5.969873 1.686142 18 H 4.848315 3.453935 5.343262 5.919682 3.009756 19 H 4.047381 5.552206 5.907968 4.735563 2.423426 16 17 18 19 16 O 0.000000 17 O 2.580231 0.000000 18 H 3.373294 2.083335 0.000000 19 H 3.039265 3.668538 4.026744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3958321 0.6951101 0.5715264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0614502573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.784269393313E-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=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-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 -0.000005329 -0.000171291 -0.000344615 2 6 0.000009094 -0.000038096 -0.000220421 3 6 0.000005785 -0.000031145 -0.000079236 4 6 -0.000049677 -0.000057460 -0.000226644 5 1 0.000012268 0.000007277 -0.000025087 6 1 0.000013024 -0.000044209 -0.000056063 7 6 0.000096669 0.000021962 -0.000149571 8 6 0.000004514 0.000005850 0.000210915 9 1 -0.000003895 -0.000006015 -0.000021056 10 6 0.000082955 0.000063449 0.000326596 11 6 0.000086542 0.000064278 0.000138164 12 1 -0.000004298 -0.000004061 0.000029581 13 1 -0.000006867 0.000002385 0.000050909 14 1 0.000008087 0.000009067 0.000018481 15 16 -0.000600633 -0.000001797 0.000201824 16 8 0.000288997 0.000349547 0.000649233 17 8 0.000066702 -0.000189830 -0.000424309 18 1 -0.000011959 -0.000001114 -0.000025835 19 1 0.000008020 0.000021203 -0.000052868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649233 RMS 0.000175303 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031094611 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.37654 # 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 -0.734777 -1.162034 0.567542 2 6 0 0.634025 -0.667799 0.287931 3 6 0 0.871469 0.721254 0.249162 4 6 0 -0.294480 1.651273 0.433304 5 1 0 1.522036 -2.632024 0.093254 6 1 0 -0.989356 -1.037455 1.641563 7 6 0 1.695673 -1.558105 0.063906 8 6 0 2.158515 1.204483 -0.012734 9 1 0 -0.072829 2.699044 0.146356 10 6 0 3.210753 0.311533 -0.230405 11 6 0 2.977607 -1.067683 -0.192983 12 1 0 2.340649 2.277871 -0.051783 13 1 0 4.211368 0.689232 -0.433253 14 1 0 3.798974 -1.762092 -0.365757 15 16 0 -1.977323 -0.271061 -0.462552 16 8 0 -3.191240 -0.294943 0.352672 17 8 0 -1.332015 1.285744 -0.483815 18 1 0 -0.689372 1.636403 1.466999 19 1 0 -0.851247 -2.244497 0.377799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481914 0.000000 3 C 2.495629 1.409734 0.000000 4 C 2.850715 2.502268 1.502758 0.000000 5 H 2.734781 2.164403 3.419358 4.664975 0.000000 6 H 1.110788 2.145770 2.914534 3.028531 3.353654 7 C 2.513485 1.403542 2.430866 3.794373 1.088261 8 C 3.782626 2.433086 1.399495 2.532934 3.890389 9 H 3.939987 3.443155 2.194066 1.108735 5.564773 10 C 4.286645 2.804869 2.422830 3.810783 3.408966 11 C 3.790659 2.425605 2.798500 4.300175 2.155871 12 H 4.655615 3.421248 2.161507 2.751697 4.979782 13 H 5.375233 3.893459 3.409053 4.688188 4.305863 14 H 4.667549 3.411992 3.887854 5.389426 2.480306 15 S 1.843596 2.745863 3.099491 2.707376 4.257767 16 O 2.613852 3.843939 4.189150 3.490770 5.267277 17 O 2.730139 2.877018 2.389822 1.432201 4.881344 18 H 2.939784 2.907048 2.181021 1.106656 4.999697 19 H 1.105122 2.167968 3.432197 3.935745 2.421490 6 7 8 9 10 6 H 0.000000 7 C 3.157444 0.000000 8 C 4.203817 2.802141 0.000000 9 H 4.127602 4.610609 2.690338 0.000000 10 C 4.792176 2.424383 1.397120 4.077262 0.000000 11 C 4.370728 1.396374 2.422011 4.858862 1.399283 12 H 4.994771 3.891541 1.089431 2.457950 2.157655 13 H 5.859509 3.409753 2.157898 4.767561 1.088593 14 H 5.242378 2.156408 3.408269 5.929152 2.159686 15 S 2.447599 3.927409 4.414151 3.580418 5.225844 16 O 2.657228 5.055777 5.567915 4.327934 6.457035 17 O 3.167318 4.189794 3.523113 1.995015 4.652961 18 H 2.696290 4.226345 3.238306 1.803727 4.455047 19 H 1.753033 2.656400 4.594197 5.009800 4.837669 11 12 13 14 15 11 C 0.000000 12 H 3.408575 0.000000 13 H 2.160242 2.483724 0.000000 14 H 1.089357 4.306575 2.486687 0.000000 15 S 5.025794 5.030970 6.262821 5.966418 0.000000 16 O 6.240956 6.114307 7.508987 7.178562 1.462448 17 O 4.918947 3.828763 5.575615 5.969111 1.685383 18 H 4.849160 3.449523 5.340913 5.920643 3.003399 19 H 4.046085 5.551986 5.907169 4.733935 2.422537 16 17 18 19 16 O 0.000000 17 O 2.579728 0.000000 18 H 3.351293 2.083658 0.000000 19 H 3.045810 3.665531 4.034098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4000106 0.6943160 0.5709747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0591930218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.785145486838E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 -0.000007771 -0.000158309 -0.000316127 2 6 0.000007344 -0.000034501 -0.000200671 3 6 0.000005750 -0.000028011 -0.000074356 4 6 -0.000044834 -0.000051491 -0.000209221 5 1 0.000011586 0.000007292 -0.000022667 6 1 0.000012667 -0.000041044 -0.000055798 7 6 0.000089408 0.000021411 -0.000134883 8 6 -0.000001202 0.000002778 0.000191335 9 1 -0.000003499 -0.000005645 -0.000019818 10 6 0.000070726 0.000055812 0.000298137 11 6 0.000074192 0.000057968 0.000127876 12 1 -0.000004708 -0.000004406 0.000026836 13 1 -0.000008336 0.000001320 0.000046636 14 1 0.000006653 0.000008266 0.000017135 15 16 -0.000546860 0.000000451 0.000199999 16 8 0.000288681 0.000318182 0.000578389 17 8 0.000053287 -0.000173382 -0.000380702 18 1 -0.000010499 -0.000000505 -0.000023813 19 1 0.000007416 0.000023815 -0.000048288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578389 RMS 0.000159823 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034756145 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.64584 # 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 -0.734142 -1.167826 0.555001 2 6 0 0.634190 -0.669289 0.280140 3 6 0 0.870691 0.719966 0.246457 4 6 0 -0.296294 1.649620 0.425364 5 1 0 1.525304 -2.631970 0.083442 6 1 0 -0.986623 -1.054946 1.631024 7 6 0 1.698144 -1.557794 0.058959 8 6 0 2.159109 1.205083 -0.005579 9 1 0 -0.074234 2.696950 0.137173 10 6 0 3.213627 0.313929 -0.219004 11 6 0 2.981251 -1.065602 -0.188196 12 1 0 2.340472 2.278763 -0.040015 13 1 0 4.215307 0.693143 -0.413550 14 1 0 3.804206 -1.758781 -0.358284 15 16 0 -1.983891 -0.271037 -0.461029 16 8 0 -3.186419 -0.285932 0.371547 17 8 0 -1.330254 1.281283 -0.494817 18 1 0 -0.694585 1.636499 1.457777 19 1 0 -0.848473 -2.248593 0.354170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482032 0.000000 3 C 2.496887 1.409644 0.000000 4 C 2.854210 2.502844 1.502703 0.000000 5 H 2.733346 2.164461 3.419147 4.665527 0.000000 6 H 1.110997 2.144913 2.918382 3.040534 3.345414 7 C 2.512797 1.403695 2.430643 3.794672 1.088268 8 C 3.783629 2.433164 1.399601 2.532257 3.890065 9 H 3.942912 3.442945 2.193922 1.108722 5.564063 10 C 4.287139 2.805238 2.422988 3.810358 3.408846 11 C 3.790374 2.425922 2.798507 4.300138 2.155708 12 H 4.656851 3.421243 2.161520 2.750442 4.979461 13 H 5.375717 3.893818 3.409220 4.687554 4.305750 14 H 4.666896 3.412269 3.887854 5.389378 2.480115 15 S 1.843481 2.749961 3.103427 2.706031 4.264376 16 O 2.612481 3.840882 4.181820 3.478805 5.271360 17 O 2.730494 2.874774 2.389293 1.432298 4.878744 18 H 2.946321 2.910177 2.181151 1.106655 5.003652 19 H 1.105198 2.167481 3.432123 3.937770 2.419729 6 7 8 9 10 6 H 0.000000 7 C 3.151542 0.000000 8 C 4.204977 2.801810 0.000000 9 H 4.140141 4.609803 2.689585 0.000000 10 C 4.789418 2.424314 1.397038 4.076234 0.000000 11 C 4.365054 1.396317 2.421833 4.857844 1.399305 12 H 4.997554 3.891214 1.089434 2.457047 2.157547 13 H 5.856293 3.409704 2.157886 4.766414 1.088582 14 H 5.234956 2.156382 3.408113 5.928011 2.159702 15 S 2.446578 3.934910 4.421631 3.579607 5.235930 16 O 2.648919 5.057105 5.562376 4.317200 6.455167 17 O 3.177302 4.187866 3.524318 1.995272 4.653891 18 H 2.712781 4.229108 3.235908 1.803715 4.453640 19 H 1.753350 2.655111 4.593784 5.010482 4.836911 11 12 13 14 15 11 C 0.000000 12 H 3.408420 0.000000 13 H 2.160292 2.483692 0.000000 14 H 1.089349 4.306457 2.486763 0.000000 15 S 5.035713 5.037743 6.273910 5.977123 0.000000 16 O 6.241903 6.106846 7.507364 7.181280 1.462696 17 O 4.918430 3.830932 5.577253 5.968526 1.684660 18 H 4.849984 3.444917 5.338429 5.921581 2.997136 19 H 4.044801 5.551730 5.906358 4.732328 2.421663 16 17 18 19 16 O 0.000000 17 O 2.579166 0.000000 18 H 3.329396 2.083957 0.000000 19 H 3.052595 3.662365 4.041729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038945 0.6935712 0.5704648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581922630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.785939377890E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-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 -0.000010112 -0.000145289 -0.000287666 2 6 0.000005783 -0.000031054 -0.000181165 3 6 0.000006176 -0.000024871 -0.000069553 4 6 -0.000039815 -0.000045700 -0.000191342 5 1 0.000010902 0.000007253 -0.000020235 6 1 0.000012334 -0.000037810 -0.000055687 7 6 0.000082431 0.000020836 -0.000120149 8 6 -0.000006109 -0.000000143 0.000171539 9 1 -0.000003100 -0.000005286 -0.000018463 10 6 0.000059402 0.000048498 0.000269715 11 6 0.000062507 0.000051617 0.000117943 12 1 -0.000005026 -0.000004692 0.000024061 13 1 -0.000009695 0.000000310 0.000042363 14 1 0.000005251 0.000007480 0.000015860 15 16 -0.000494837 0.000002755 0.000197230 16 8 0.000285466 0.000286063 0.000508771 17 8 0.000040672 -0.000156556 -0.000337871 18 1 -0.000009058 0.000000016 -0.000021742 19 1 0.000006829 0.000026572 -0.000043609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508771 RMS 0.000144596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039247324 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 12.91513 # 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 -0.733523 -1.173663 0.542282 2 6 0 0.634326 -0.670775 0.272319 3 6 0 0.869840 0.718668 0.243657 4 6 0 -0.298100 1.648030 0.417321 5 1 0 1.528592 -2.631900 0.073774 6 1 0 -0.983881 -1.072780 1.620205 7 6 0 1.700594 -1.557482 0.054096 8 6 0 2.159574 1.205635 0.001512 9 1 0 -0.075593 2.694863 0.127709 10 6 0 3.216356 0.316268 -0.207575 11 6 0 2.984812 -1.063556 -0.183302 12 1 0 2.340130 2.279591 -0.028361 13 1 0 4.219039 0.696969 -0.393806 14 1 0 3.809350 -1.755514 -0.350625 15 16 0 -1.990373 -0.270970 -0.459429 16 8 0 -3.181199 -0.276950 0.390334 17 8 0 -1.328686 1.276870 -0.505646 18 1 0 -0.699624 1.636836 1.448510 19 1 0 -0.845705 -2.252558 0.330076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482156 0.000000 3 C 2.498172 1.409553 0.000000 4 C 2.857824 2.503458 1.502650 0.000000 5 H 2.731871 2.164518 3.418935 4.666115 0.000000 6 H 1.111204 2.144062 2.922405 3.052873 3.336888 7 C 2.512084 1.403851 2.430421 3.794999 1.088276 8 C 3.784640 2.433235 1.399708 2.531555 3.889734 9 H 3.945913 3.442734 2.193772 1.108712 5.563337 10 C 4.287624 2.805607 2.423153 3.809920 3.408723 11 C 3.790067 2.426242 2.798521 4.300111 2.155543 12 H 4.658105 3.421234 2.161534 2.749138 4.979133 13 H 5.376187 3.894176 3.409393 4.686896 4.305635 14 H 4.666211 3.412549 3.887861 5.389341 2.479924 15 S 1.843354 2.753969 3.107174 2.704633 4.270996 16 O 2.611188 3.837611 4.174169 3.466776 5.275238 17 O 2.730839 2.872624 2.388841 1.432388 4.876294 18 H 2.953185 2.913404 2.181267 1.106661 5.007689 19 H 1.105274 2.166994 3.432017 3.939805 2.418032 6 7 8 9 10 6 H 0.000000 7 C 3.145479 0.000000 8 C 4.206263 2.801472 0.000000 9 H 4.153031 4.608980 2.688809 0.000000 10 C 4.786671 2.424241 1.396954 4.075176 0.000000 11 C 4.359271 1.396258 2.421653 4.856801 1.399327 12 H 5.000521 3.890879 1.089438 2.456120 2.157436 13 H 5.853087 3.409652 2.157873 4.765230 1.088572 14 H 5.227367 2.156355 3.407956 5.926840 2.159718 15 S 2.445569 3.942342 4.428869 3.578725 5.245789 16 O 2.640859 5.058134 5.556356 4.306440 6.452760 17 O 3.187317 4.186096 3.525655 1.995516 4.654998 18 H 2.729890 4.231915 3.233381 1.803705 4.452125 19 H 1.753682 2.653852 4.593338 5.011087 4.836142 11 12 13 14 15 11 C 0.000000 12 H 3.408263 0.000000 13 H 2.160341 2.483655 0.000000 14 H 1.089342 4.306337 2.486841 0.000000 15 S 5.045483 5.044248 6.284744 5.987695 0.000000 16 O 6.242395 6.098876 7.505126 7.183520 1.462943 17 O 4.918106 3.833206 5.579072 5.968149 1.683975 18 H 4.850773 3.440115 5.335797 5.922480 2.990984 19 H 4.043531 5.551432 5.905534 4.730744 2.420800 16 17 18 19 16 O 0.000000 17 O 2.578553 0.000000 18 H 3.307646 2.084232 0.000000 19 H 3.059607 3.659038 4.049644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4074777 0.6928741 0.5699941 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582626070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.786651960614E-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 -0.000012365 -0.000132256 -0.000259108 2 6 0.000004388 -0.000027761 -0.000161847 3 6 0.000007008 -0.000021709 -0.000064634 4 6 -0.000034725 -0.000040131 -0.000173090 5 1 0.000010212 0.000007171 -0.000017822 6 1 0.000012022 -0.000034490 -0.000055714 7 6 0.000075660 0.000020252 -0.000105573 8 6 -0.000010233 -0.000002867 0.000151825 9 1 -0.000002712 -0.000004940 -0.000017000 10 6 0.000048943 0.000041554 0.000241412 11 6 0.000051409 0.000045301 0.000108095 12 1 -0.000005254 -0.000004919 0.000021295 13 1 -0.000010941 -0.000000638 0.000038106 14 1 0.000003877 0.000006713 0.000014610 15 16 -0.000444514 0.000004837 0.000193573 16 8 0.000279516 0.000253636 0.000440542 17 8 0.000029115 -0.000139662 -0.000296219 18 1 -0.000007665 0.000000444 -0.000019653 19 1 0.000006259 0.000029465 -0.000038799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444514 RMS 0.000129685 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 28 Maximum DWI gradient std dev = 0.044840777 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.18442 # 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 -0.732919 -1.179542 0.529369 2 6 0 0.634436 -0.672256 0.264464 3 6 0 0.868921 0.717360 0.240751 4 6 0 -0.299892 1.646507 0.409180 5 1 0 1.531901 -2.631815 0.064281 6 1 0 -0.981131 -1.090974 1.609081 7 6 0 1.703024 -1.557173 0.049333 8 6 0 2.159911 1.206139 0.008520 9 1 0 -0.076897 2.692785 0.117970 10 6 0 3.218940 0.318544 -0.196122 11 6 0 2.988293 -1.061549 -0.178282 12 1 0 2.339626 2.280356 -0.016852 13 1 0 4.222566 0.700705 -0.374033 14 1 0 3.814411 -1.752296 -0.342744 15 16 0 -1.996770 -0.270852 -0.457752 16 8 0 -3.175582 -0.268023 0.409031 17 8 0 -1.327321 1.272520 -0.516290 18 1 0 -0.704472 1.637414 1.439208 19 1 0 -0.842941 -2.256374 0.305483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482286 0.000000 3 C 2.499486 1.409461 0.000000 4 C 2.861558 2.504112 1.502600 0.000000 5 H 2.730350 2.164576 3.418722 4.666740 0.000000 6 H 1.111410 2.143216 2.926618 3.065559 3.328052 7 C 2.511345 1.404008 2.430200 3.795356 1.088284 8 C 3.785660 2.433300 1.399818 2.530827 3.889395 9 H 3.948991 3.442522 2.193615 1.108705 5.562596 10 C 4.288098 2.805974 2.423325 3.809470 3.408596 11 C 3.789737 2.426565 2.798544 4.300098 2.155377 12 H 4.659376 3.421218 2.161547 2.747785 4.978798 13 H 5.376644 3.894532 3.409571 4.686214 4.305518 14 H 4.665494 3.412833 3.887876 5.389318 2.479733 15 S 1.843216 2.757891 3.110732 2.703189 4.277638 16 O 2.609972 3.834128 4.166210 3.454709 5.278898 17 O 2.731177 2.870579 2.388471 1.432471 4.874018 18 H 2.960381 2.916723 2.181367 1.106673 5.011797 19 H 1.105349 2.166507 3.431874 3.941844 2.416404 6 7 8 9 10 6 H 0.000000 7 C 3.139242 0.000000 8 C 4.207691 2.801125 0.000000 9 H 4.166279 4.608141 2.688011 0.000000 10 C 4.783941 2.424162 1.396870 4.074091 0.000000 11 C 4.353373 1.396198 2.421471 4.855736 1.399347 12 H 5.003693 3.890536 1.089442 2.455169 2.157322 13 H 5.849899 3.409596 2.157860 4.764014 1.088561 14 H 5.219597 2.156329 3.407799 5.925645 2.159736 15 S 2.444571 3.949713 4.435866 3.577780 5.255423 16 O 2.633057 5.058862 5.549869 4.295690 6.449820 17 O 3.197367 4.184505 3.527126 1.995745 4.656293 18 H 2.747634 4.234758 3.230721 1.803699 4.450493 19 H 1.754031 2.652627 4.592853 5.011602 4.835358 11 12 13 14 15 11 C 0.000000 12 H 3.408102 0.000000 13 H 2.160391 2.483615 0.000000 14 H 1.089335 4.306214 2.486922 0.000000 15 S 5.055112 5.050483 6.295322 5.998144 0.000000 16 O 6.242433 6.090413 7.502281 7.185279 1.463188 17 O 4.917993 3.835580 5.581081 5.968001 1.683326 18 H 4.851514 3.435115 5.333008 5.923326 2.984957 19 H 4.042275 5.551085 5.904695 4.729188 2.419948 16 17 18 19 16 O 0.000000 17 O 2.577898 0.000000 18 H 3.286083 2.084482 0.000000 19 H 3.066835 3.655547 4.057843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4107535 0.6922234 0.5695609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592563763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.787284366521E-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=8.99D-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=7.69D-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=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014523 -0.000119253 -0.000230368 2 6 0.000003124 -0.000024599 -0.000142692 3 6 0.000008186 -0.000018551 -0.000059459 4 6 -0.000029664 -0.000034829 -0.000154560 5 1 0.000009514 0.000007050 -0.000015465 6 1 0.000011730 -0.000031072 -0.000055859 7 6 0.000069068 0.000019667 -0.000091348 8 6 -0.000013585 -0.000005357 0.000132437 9 1 -0.000002344 -0.000004614 -0.000015438 10 6 0.000039309 0.000035031 0.000213335 11 6 0.000040843 0.000039079 0.000098146 12 1 -0.000005395 -0.000005090 0.000018572 13 1 -0.000012069 -0.000001521 0.000033878 14 1 0.000002532 0.000005972 0.000013351 15 16 -0.000395865 0.000006485 0.000189055 16 8 0.000270973 0.000221317 0.000373892 17 8 0.000018799 -0.000122972 -0.000256067 18 1 -0.000006340 0.000000781 -0.000017571 19 1 0.000005706 0.000032477 -0.000033840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395865 RMS 0.000115157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051921981 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.45371 # 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 -0.732331 -1.185460 0.516247 2 6 0 0.634519 -0.673730 0.256577 3 6 0 0.867936 0.716045 0.237735 4 6 0 -0.301665 1.645055 0.400945 5 1 0 1.535229 -2.631719 0.054990 6 1 0 -0.978374 -1.109541 1.597628 7 6 0 1.705433 -1.556868 0.044687 8 6 0 2.160124 1.206592 0.015432 9 1 0 -0.078138 2.690720 0.107962 10 6 0 3.221381 0.320754 -0.184652 11 6 0 2.991694 -1.059587 -0.173121 12 1 0 2.338963 2.281056 -0.005515 13 1 0 4.225890 0.704346 -0.354242 14 1 0 3.819388 -1.749134 -0.334613 15 16 0 -2.003084 -0.270679 -0.455997 16 8 0 -3.169572 -0.259176 0.427634 17 8 0 -1.326164 1.268248 -0.526740 18 1 0 -0.709114 1.638236 1.429880 19 1 0 -0.840182 -2.260024 0.280362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482422 0.000000 3 C 2.500829 1.409367 0.000000 4 C 2.865411 2.504804 1.502552 0.000000 5 H 2.728782 2.164634 3.418509 4.667404 0.000000 6 H 1.111614 2.142376 2.931030 3.078601 3.318879 7 C 2.510579 1.404168 2.429980 3.795744 1.088293 8 C 3.786690 2.433358 1.399930 2.530074 3.889047 9 H 3.952143 3.442308 2.193453 1.108701 5.561844 10 C 4.288564 2.806339 2.423504 3.809009 3.408466 11 C 3.789385 2.426891 2.798575 4.300099 2.155210 12 H 4.660667 3.421196 2.161562 2.746383 4.978454 13 H 5.377088 3.894887 3.409755 4.685509 4.305399 14 H 4.664745 3.413121 3.887900 5.389308 2.479543 15 S 1.843067 2.761731 3.114104 2.701705 4.284306 16 O 2.608830 3.830433 4.157954 3.442630 5.282326 17 O 2.731509 2.868648 2.388184 1.432544 4.871932 18 H 2.967915 2.920132 2.181451 1.106692 5.015966 19 H 1.105424 2.166019 3.431687 3.943879 2.414855 6 7 8 9 10 6 H 0.000000 7 C 3.132818 0.000000 8 C 4.209274 2.800769 0.000000 9 H 4.179894 4.607291 2.687194 0.000000 10 C 4.781236 2.424079 1.396785 4.072982 0.000000 11 C 4.347355 1.396136 2.421286 4.854654 1.399368 12 H 5.007089 3.890185 1.089447 2.454195 2.157205 13 H 5.846738 3.409536 2.157846 4.762769 1.088550 14 H 5.211637 2.156303 3.407639 5.924431 2.159755 15 S 2.443583 3.957027 4.442620 3.576779 5.264832 16 O 2.625519 5.059281 5.542927 4.284978 6.446355 17 O 3.207456 4.183108 3.528733 1.995956 4.657782 18 H 2.766029 4.237627 3.227926 1.803696 4.448737 19 H 1.754394 2.651439 4.592325 5.012015 4.834558 11 12 13 14 15 11 C 0.000000 12 H 3.407938 0.000000 13 H 2.160440 2.483570 0.000000 14 H 1.089327 4.306089 2.487005 0.000000 15 S 5.064603 5.056446 6.305644 6.008473 0.000000 16 O 6.242016 6.081476 7.498837 7.186554 1.463431 17 O 4.918105 3.838048 5.583283 5.968100 1.682712 18 H 4.852199 3.429920 5.330057 5.924107 2.979067 19 H 4.041036 5.550684 5.903837 4.727663 2.419104 16 17 18 19 16 O 0.000000 17 O 2.577209 0.000000 18 H 3.264739 2.084706 0.000000 19 H 3.074270 3.651889 4.066325 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4137155 0.6916185 0.5691638 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610597749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.787837970389E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=7.72D-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 -0.000016583 -0.000106337 -0.000201403 2 6 0.000001976 -0.000021592 -0.000123713 3 6 0.000009663 -0.000015393 -0.000053957 4 6 -0.000024710 -0.000029830 -0.000135858 5 1 0.000008804 0.000006897 -0.000013190 6 1 0.000011456 -0.000027547 -0.000056106 7 6 0.000062613 0.000019095 -0.000077635 8 6 -0.000016215 -0.000007591 0.000113593 9 1 -0.000002003 -0.000004312 -0.000013789 10 6 0.000030489 0.000028944 0.000185592 11 6 0.000030802 0.000033025 0.000087955 12 1 -0.000005452 -0.000005208 0.000015928 13 1 -0.000013076 -0.000002335 0.000029697 14 1 0.000001218 0.000005264 0.000012058 15 16 -0.000348915 0.000007536 0.000183719 16 8 0.000260010 0.000189490 0.000309001 17 8 0.000009849 -0.000106719 -0.000217655 18 1 -0.000005097 0.000001023 -0.000015521 19 1 0.000005171 0.000035590 -0.000028716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348915 RMS 0.000101093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.061070405 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.72301 # 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 -0.731759 -1.191411 0.502906 2 6 0 0.634576 -0.675194 0.248657 3 6 0 0.866888 0.714725 0.234603 4 6 0 -0.303412 1.643677 0.392620 5 1 0 1.538572 -2.631614 0.045925 6 1 0 -0.975615 -1.128489 1.585823 7 6 0 1.707821 -1.556568 0.040169 8 6 0 2.160215 1.206995 0.022236 9 1 0 -0.079309 2.688671 0.097692 10 6 0 3.223679 0.322897 -0.173171 11 6 0 2.995014 -1.057672 -0.167811 12 1 0 2.338145 2.281691 0.005629 13 1 0 4.229009 0.707889 -0.334447 14 1 0 3.824279 -1.746036 -0.326215 15 16 0 -2.009314 -0.270447 -0.454164 16 8 0 -3.163171 -0.250431 0.446141 17 8 0 -1.325218 1.264064 -0.536988 18 1 0 -0.713541 1.639303 1.420531 19 1 0 -0.837427 -2.263489 0.254693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482563 0.000000 3 C 2.502201 1.409269 0.000000 4 C 2.869384 2.505536 1.502506 0.000000 5 H 2.727164 2.164692 3.418295 4.668106 0.000000 6 H 1.111816 2.141543 2.935652 3.092005 3.309352 7 C 2.509785 1.404331 2.429763 3.796163 1.088302 8 C 3.787731 2.433408 1.400045 2.529296 3.888691 9 H 3.955366 3.442093 2.193284 1.108700 5.561083 10 C 4.289021 2.806703 2.423690 3.808537 3.408331 11 C 3.789009 2.427221 2.798615 4.300114 2.155041 12 H 4.661978 3.421167 2.161576 2.744932 4.978103 13 H 5.377520 3.895238 3.409945 4.684780 4.305278 14 H 4.663961 3.413413 3.887933 5.389315 2.479353 15 S 1.842906 2.765489 3.117291 2.700188 4.291002 16 O 2.607763 3.826526 4.149415 3.430559 5.285508 17 O 2.731836 2.866837 2.387981 1.432608 4.870051 18 H 2.975787 2.923629 2.181519 1.106718 5.020188 19 H 1.105499 2.165528 3.431450 3.945902 2.413394 6 7 8 9 10 6 H 0.000000 7 C 3.126201 0.000000 8 C 4.211024 2.800404 0.000000 9 H 4.193878 4.606430 2.686359 0.000000 10 C 4.778562 2.423990 1.396699 4.071853 0.000000 11 C 4.341215 1.396073 2.421099 4.853559 1.399388 12 H 5.010724 3.889825 1.089453 2.453201 2.157085 13 H 5.843615 3.409471 2.157832 4.761496 1.088539 14 H 5.203483 2.156276 3.407480 5.923202 2.159775 15 S 2.442605 3.964287 4.449131 3.575730 5.274015 16 O 2.618256 5.059385 5.535542 4.274335 6.442368 17 O 3.217587 4.181914 3.530472 1.996149 4.659466 18 H 2.785082 4.240518 3.224996 1.803698 4.446854 19 H 1.754773 2.650292 4.591749 5.012313 4.833740 11 12 13 14 15 11 C 0.000000 12 H 3.407771 0.000000 13 H 2.160490 2.483520 0.000000 14 H 1.089320 4.305961 2.487092 0.000000 15 S 5.073955 5.062136 6.315707 6.018683 0.000000 16 O 6.241139 6.072082 7.494800 7.187338 1.463672 17 O 4.918451 3.840603 5.585678 5.968455 1.682133 18 H 4.852822 3.424529 5.326939 5.924817 2.973324 19 H 4.039816 5.550222 5.902961 4.726173 2.418267 16 17 18 19 16 O 0.000000 17 O 2.576492 0.000000 18 H 3.243643 2.084906 0.000000 19 H 3.081905 3.648059 4.075085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4163575 0.6910588 0.5688017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635896022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.788314385871E-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 -0.000018540 -0.000093575 -0.000172218 2 6 0.000000928 -0.000018757 -0.000104956 3 6 0.000011393 -0.000012250 -0.000048090 4 6 -0.000019932 -0.000025172 -0.000117094 5 1 0.000008086 0.000006718 -0.000011019 6 1 0.000011201 -0.000023912 -0.000056438 7 6 0.000056286 0.000018545 -0.000064576 8 6 -0.000018165 -0.000009551 0.000095468 9 1 -0.000001696 -0.000004038 -0.000012066 10 6 0.000022467 0.000023306 0.000158300 11 6 0.000021296 0.000027204 0.000077446 12 1 -0.000005431 -0.000005278 0.000013386 13 1 -0.000013961 -0.000003076 0.000025582 14 1 -0.000000059 0.000004592 0.000010716 15 16 -0.000303716 0.000007887 0.000177612 16 8 0.000246801 0.000158493 0.000246055 17 8 0.000002330 -0.000091093 -0.000181167 18 1 -0.000003945 0.000001173 -0.000013521 19 1 0.000004657 0.000038781 -0.000023421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303716 RMS 0.000087591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.073182329 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 13.99230 # 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 -0.731204 -1.197388 0.489337 2 6 0 0.634607 -0.676645 0.240708 3 6 0 0.865780 0.713401 0.231356 4 6 0 -0.305131 1.642377 0.384210 5 1 0 1.541927 -2.631501 0.037107 6 1 0 -0.972857 -1.147825 1.573646 7 6 0 1.710185 -1.556276 0.035792 8 6 0 2.160188 1.207348 0.028922 9 1 0 -0.080407 2.686641 0.087168 10 6 0 3.225834 0.324969 -0.161685 11 6 0 2.998250 -1.055808 -0.162343 12 1 0 2.337179 2.282264 0.016564 13 1 0 4.231924 0.711331 -0.314663 14 1 0 3.829077 -1.743007 -0.317535 15 16 0 -2.015461 -0.270155 -0.452252 16 8 0 -3.156384 -0.241807 0.464547 17 8 0 -1.324484 1.259979 -0.547032 18 1 0 -0.717747 1.640618 1.411168 19 1 0 -0.834677 -2.266748 0.228459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482710 0.000000 3 C 2.503603 1.409169 0.000000 4 C 2.873475 2.506306 1.502462 0.000000 5 H 2.725494 2.164750 3.418081 4.668848 0.000000 6 H 1.112016 2.140719 2.940492 3.105776 3.299452 7 C 2.508961 1.404496 2.429547 3.796614 1.088312 8 C 3.788785 2.433451 1.400163 2.528493 3.888326 9 H 3.958656 3.441876 2.193110 1.108702 5.560315 10 C 4.289470 2.807064 2.423884 3.808054 3.408193 11 C 3.788609 2.427555 2.798666 4.300146 2.154870 12 H 4.663311 3.421131 2.161592 2.743432 4.977744 13 H 5.377942 3.895587 3.410141 4.684030 4.305154 14 H 4.663144 3.413708 3.887976 5.389337 2.479163 15 S 1.842734 2.769167 3.120297 2.698644 4.297724 16 O 2.606770 3.822408 4.140605 3.418516 5.288428 17 O 2.732159 2.865150 2.387863 1.432662 4.868382 18 H 2.983996 2.927208 2.181570 1.106751 5.024457 19 H 1.105575 2.165034 3.431159 3.947904 2.412033 6 7 8 9 10 6 H 0.000000 7 C 3.119382 0.000000 8 C 4.212955 2.800030 0.000000 9 H 4.208232 4.605561 2.685510 0.000000 10 C 4.775930 2.423896 1.396612 4.070706 0.000000 11 C 4.334953 1.396007 2.420911 4.852454 1.399408 12 H 5.014614 3.889457 1.089459 2.452188 2.156961 13 H 5.840541 3.409402 2.157817 4.760201 1.088528 14 H 5.195131 2.156250 3.407319 5.921962 2.159796 15 S 2.441637 3.971490 4.455400 3.574639 5.282970 16 O 2.611276 5.059166 5.527727 4.263785 6.437865 17 O 3.227760 4.180931 3.532341 1.996322 4.661344 18 H 2.804799 4.243423 3.221931 1.803703 4.444843 19 H 1.755167 2.649192 4.591120 5.012479 4.832904 11 12 13 14 15 11 C 0.000000 12 H 3.407602 0.000000 13 H 2.160540 2.483465 0.000000 14 H 1.089312 4.305832 2.487181 0.000000 15 S 5.083168 5.067554 6.325509 6.028770 0.000000 16 O 6.239800 6.062249 7.490176 7.187623 1.463909 17 O 4.919032 3.843238 5.588262 5.969069 1.681589 18 H 4.853379 3.418948 5.323656 5.925449 2.967734 19 H 4.038617 5.549692 5.902066 4.724724 2.417437 16 17 18 19 16 O 0.000000 17 O 2.575755 0.000000 18 H 3.222820 2.085081 0.000000 19 H 3.089733 3.644050 4.084114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186740 0.6905443 0.5684743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667892201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.788715458503E-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=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-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 -0.000020404 -0.000081030 -0.000142876 2 6 -0.000000028 -0.000016099 -0.000086462 3 6 0.000013318 -0.000009150 -0.000041852 4 6 -0.000015386 -0.000020890 -0.000098391 5 1 0.000007360 0.000006519 -0.000008976 6 1 0.000010969 -0.000020166 -0.000056841 7 6 0.000050107 0.000018023 -0.000052289 8 6 -0.000019475 -0.000011234 0.000078188 9 1 -0.000001426 -0.000003793 -0.000010282 10 6 0.000015242 0.000018134 0.000131574 11 6 0.000012330 0.000021662 0.000066590 12 1 -0.000005341 -0.000005304 0.000010958 13 1 -0.000014722 -0.000003744 0.000021576 14 1 -0.000001293 0.000003963 0.000009308 15 16 -0.000260268 0.000007520 0.000170773 16 8 0.000231506 0.000128617 0.000185258 17 8 -0.000003761 -0.000076284 -0.000146716 18 1 -0.000002888 0.000001228 -0.000011587 19 1 0.000004161 0.000042027 -0.000017953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260268 RMS 0.000074771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089729108 at pt 380 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 14.26160 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001352 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 -0.573452 -1.047328 1.138123 2 6 0 0.632015 -0.606623 0.667661 3 6 0 0.934212 0.819734 0.535336 4 6 0 0.021038 1.772303 0.884840 5 1 0 1.384819 -2.614257 0.252823 6 1 0 -1.201678 -0.464722 1.803837 7 6 0 1.614092 -1.555136 0.141610 8 6 0 2.180760 1.198902 -0.125824 9 1 0 0.134740 2.813561 0.607950 10 6 0 3.058457 0.273239 -0.575701 11 6 0 2.765929 -1.139702 -0.433599 12 1 0 2.378042 2.266464 -0.230818 13 1 0 3.995327 0.552779 -1.052484 14 1 0 3.505545 -1.848058 -0.807146 15 16 0 -1.942513 -0.165588 -0.591628 16 8 0 -3.208442 -0.652990 -0.150340 17 8 0 -1.424194 1.184654 -0.548326 18 1 0 -0.820946 1.595849 1.544111 19 1 0 -0.834493 -2.097611 1.157410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367006 0.000000 3 C 2.474333 1.464010 0.000000 4 C 2.892731 2.465715 1.365075 0.000000 5 H 2.659671 2.183896 3.474933 4.636945 0.000000 6 H 1.085022 2.161819 2.796596 2.709958 3.703527 7 C 2.456879 1.463176 2.501452 3.763252 1.089345 8 C 3.772107 2.507619 1.461089 2.452474 3.913705 9 H 3.960944 3.456660 2.149366 1.083427 5.581220 10 C 4.227511 2.864913 2.458754 3.688670 3.438772 11 C 3.691925 2.459784 2.851913 4.213370 2.133765 12 H 4.643978 3.480015 2.182811 2.654121 5.004183 13 H 5.313459 3.951580 3.458737 4.586441 4.306821 14 H 4.589494 3.460259 3.940954 5.302039 2.491601 15 S 2.375675 2.899744 3.242909 3.129044 4.216659 16 O 2.959530 3.926880 4.449792 4.169315 5.010704 17 O 2.923972 2.985848 2.620986 2.118488 4.792089 18 H 2.685603 2.780313 2.168078 1.083841 4.925223 19 H 1.082409 2.147916 3.467880 3.972715 2.451641 6 7 8 9 10 6 H 0.000000 7 C 3.446819 0.000000 8 C 4.234634 2.824422 0.000000 9 H 3.736750 4.635889 2.707719 0.000000 10 C 4.935133 2.437966 1.352625 4.049985 0.000000 11 C 4.604739 1.352841 2.430271 4.861714 1.449886 12 H 4.941012 3.914965 1.090702 2.456675 2.134210 13 H 6.016872 3.396976 2.137482 4.772034 1.087746 14 H 5.557769 2.136243 3.391640 5.924146 2.180219 15 S 2.525188 3.888178 4.368088 3.824827 5.020212 16 O 2.807376 4.914869 5.698562 4.875331 6.349240 17 O 2.881428 4.148932 3.629655 2.533888 4.574448 18 H 2.111484 4.221981 3.457816 1.809021 4.614398 19 H 1.794163 2.705863 4.648165 5.035963 4.876439 11 12 13 14 15 11 C 0.000000 12 H 3.434173 0.000000 13 H 2.181498 2.495488 0.000000 14 H 1.090109 4.304963 2.462539 0.000000 15 S 4.810748 4.971143 5.998866 5.706005 0.000000 16 O 6.000853 6.303848 7.359486 6.851073 1.426489 17 O 4.793007 3.965870 5.479475 5.793673 1.446957 18 H 4.925470 3.719358 5.570170 6.008946 2.986964 19 H 4.051165 5.593988 5.935938 4.770501 2.831882 16 17 18 19 16 O 0.000000 17 O 2.592079 0.000000 18 H 3.691690 2.216141 0.000000 19 H 3.071282 3.745737 3.713673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9973794 0.6881975 0.5905235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9625758846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= -0.008558 0.007191 0.006252 Rot= 0.999979 0.005721 -0.002459 0.001788 Ang= 0.74 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) = -0.387128708093E-02 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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= 18 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 0.000566088 -0.000324841 0.001381634 2 6 0.000388466 0.000073721 0.000134469 3 6 0.000490477 -0.000077478 0.000209724 4 6 0.000911401 0.000627310 0.001399109 5 1 0.000000557 -0.000007476 -0.000016537 6 1 0.000081197 -0.000062603 -0.000020663 7 6 -0.000056039 -0.000052986 -0.000016048 8 6 0.000122898 0.000082810 0.000061460 9 1 0.000209010 0.000050972 0.000268140 10 6 0.000091192 -0.000131363 -0.000126306 11 6 0.000077971 0.000009272 -0.000123798 12 1 0.000022692 0.000002307 -0.000011756 13 1 -0.000001379 -0.000012103 -0.000024839 14 1 -0.000001583 -0.000001201 -0.000015679 15 16 -0.001739020 0.000013389 -0.001565461 16 8 -0.000160039 -0.000419386 -0.000114808 17 8 -0.001256859 0.000173024 -0.001504640 18 1 0.000165070 0.000089555 -0.000070070 19 1 0.000087899 -0.000032922 0.000156069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739020 RMS 0.000527228 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 = 0.000003793 at pt 16 Maximum DWI gradient std dev = 0.073971209 at pt 19 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 = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 0.26921 # 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 -0.563183 -1.050572 1.152917 2 6 0 0.632796 -0.607423 0.670737 3 6 0 0.936470 0.822311 0.538824 4 6 0 0.036262 1.777425 0.900072 5 1 0 1.384813 -2.614939 0.251015 6 1 0 -1.201336 -0.462301 1.803313 7 6 0 1.614941 -1.555855 0.140540 8 6 0 2.183838 1.199183 -0.125892 9 1 0 0.157294 2.820843 0.635651 10 6 0 3.059082 0.273292 -0.576937 11 6 0 2.765780 -1.140804 -0.434687 12 1 0 2.381261 2.266704 -0.231491 13 1 0 3.995456 0.551316 -1.055733 14 1 0 3.505323 -1.848572 -0.809346 15 16 0 -1.949350 -0.164018 -0.598222 16 8 0 -3.209878 -0.656728 -0.151381 17 8 0 -1.436091 1.183148 -0.560926 18 1 0 -0.819800 1.598944 1.539536 19 1 0 -0.825311 -2.100367 1.173966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363541 0.000000 3 C 2.476643 1.467569 0.000000 4 C 2.901868 2.468998 1.361293 0.000000 5 H 2.656193 2.184449 3.478295 4.640338 0.000000 6 H 1.084582 2.160517 2.796314 2.713645 3.705624 7 C 2.454474 1.464663 2.504920 3.765617 1.089414 8 C 3.773973 2.510811 1.462808 2.449296 3.915102 9 H 3.971713 3.461263 2.147235 1.083184 5.585918 10 C 4.226797 2.866917 2.460046 3.685297 3.439558 11 C 3.689258 2.460910 2.854457 4.212828 2.133150 12 H 4.646574 3.483066 2.183364 2.649311 5.005613 13 H 5.312756 3.953588 3.460268 4.582984 4.306764 14 H 4.586940 3.461575 3.943372 5.301354 2.491635 15 S 2.402899 2.911072 3.254792 3.155430 4.224318 16 O 2.976793 3.929943 4.456023 4.191429 5.010759 17 O 2.947665 3.000572 2.639829 2.157662 4.800230 18 H 2.689845 2.780810 2.165425 1.083333 4.927212 19 H 1.082231 2.146672 3.471214 3.981784 2.449750 6 7 8 9 10 6 H 0.000000 7 C 3.448491 0.000000 8 C 4.235772 2.825750 0.000000 9 H 3.740099 4.639542 2.704923 0.000000 10 C 4.935367 2.438461 1.351580 4.047315 0.000000 11 C 4.605109 1.351882 2.430957 4.862558 1.451182 12 H 4.941952 3.916325 1.090747 2.450517 2.133651 13 H 6.017327 3.396777 2.136890 4.768965 1.087815 14 H 5.558811 2.135769 3.391495 5.924588 2.180699 15 S 2.532956 3.897069 4.377745 3.856136 5.027532 16 O 2.809426 4.916556 5.704141 4.904158 6.351842 17 O 2.890024 4.159686 3.646011 2.579286 4.586358 18 H 2.112789 4.223495 3.457643 1.806864 4.613300 19 H 1.794641 2.705419 4.650983 5.047139 4.877338 11 12 13 14 15 11 C 0.000000 12 H 3.435150 0.000000 13 H 2.181988 2.495508 0.000000 14 H 1.090058 4.304988 2.461788 0.000000 15 S 4.818019 4.979667 6.005143 5.712770 0.000000 16 O 6.001923 6.309810 7.361662 6.851812 1.425259 17 O 4.803375 3.981808 5.490515 5.802638 1.442110 18 H 4.925461 3.718767 5.569528 6.009101 2.992312 19 H 4.050242 5.597207 5.936563 4.769834 2.855444 16 17 18 19 16 O 0.000000 17 O 2.588279 0.000000 18 H 3.695908 2.228148 0.000000 19 H 3.086551 3.763559 3.717335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829245 0.6852953 0.5889696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5797335152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000382 0.000091 0.000336 Rot= 1.000000 -0.000050 -0.000036 0.000034 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) = -0.422825788104E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-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 0.001162797 -0.000416806 0.002059332 2 6 0.000353584 0.000025622 0.000338251 3 6 0.000534461 0.000120220 0.000422477 4 6 0.001748080 0.000803324 0.002082096 5 1 -0.000000547 -0.000007791 -0.000022959 6 1 0.000065588 -0.000028280 -0.000001285 7 6 0.000022639 -0.000080340 -0.000084681 8 6 0.000333210 0.000067082 0.000062832 9 1 0.000285088 0.000047498 0.000368814 10 6 0.000119396 -0.000099940 -0.000188691 11 6 0.000043149 -0.000073792 -0.000187562 12 1 0.000038684 0.000001839 -0.000009210 13 1 -0.000001075 -0.000018478 -0.000038958 14 1 -0.000004283 -0.000005106 -0.000028183 15 16 -0.002645114 0.000337283 -0.002443648 16 8 -0.000258798 -0.000714628 -0.000191782 17 8 -0.002052127 -0.000006781 -0.002298695 18 1 0.000130043 0.000087330 -0.000062691 19 1 0.000125227 -0.000038256 0.000224544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645114 RMS 0.000819442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002066 at pt 14 Maximum DWI gradient std dev = 0.039048537 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.53841 # 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 -0.553066 -1.053319 1.167786 2 6 0 0.633986 -0.607947 0.673881 3 6 0 0.939160 0.824637 0.542447 4 6 0 0.050979 1.782257 0.915076 5 1 0 1.384654 -2.615465 0.249149 6 1 0 -1.199956 -0.460032 1.804174 7 6 0 1.615748 -1.556438 0.139567 8 6 0 2.187076 1.199377 -0.125665 9 1 0 0.180294 2.827734 0.663939 10 6 0 3.059825 0.273151 -0.578276 11 6 0 2.765663 -1.141863 -0.435989 12 1 0 2.384780 2.266824 -0.231855 13 1 0 3.995551 0.549780 -1.059282 14 1 0 3.504837 -1.849222 -0.812005 15 16 0 -1.956499 -0.162523 -0.605002 16 8 0 -3.211443 -0.660908 -0.152441 17 8 0 -1.447771 1.182136 -0.573484 18 1 0 -0.817542 1.602444 1.536430 19 1 0 -0.815444 -2.102825 1.191668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360658 0.000000 3 C 2.478811 1.470614 0.000000 4 C 2.910193 2.472074 1.358218 0.000000 5 H 2.653102 2.184955 3.481205 4.643502 0.000000 6 H 1.084180 2.159348 2.796095 2.717203 3.707318 7 C 2.452370 1.465941 2.507908 3.767865 1.089472 8 C 3.775716 2.513520 1.464274 2.446590 3.916297 9 H 3.981740 3.465522 2.145469 1.082966 5.590255 10 C 4.226255 2.868610 2.461173 3.682480 3.440193 11 C 3.686990 2.461895 2.856672 4.212525 2.132628 12 H 4.649008 3.485677 2.183864 2.645163 5.006831 13 H 5.312219 3.955289 3.461590 4.580037 4.306686 14 H 4.584715 3.462717 3.945473 5.300905 2.491656 15 S 2.430210 2.923108 3.267409 3.181631 4.231997 16 O 2.993986 3.933566 4.462872 4.213318 5.010557 17 O 2.971494 3.015631 2.659050 2.195953 4.808444 18 H 2.694238 2.781502 2.163097 1.082932 4.929250 19 H 1.082070 2.145602 3.474213 3.990119 2.447769 6 7 8 9 10 6 H 0.000000 7 C 3.449814 0.000000 8 C 4.236733 2.826885 0.000000 9 H 3.743612 4.642894 2.702258 0.000000 10 C 4.935520 2.438863 1.350719 4.044835 0.000000 11 C 4.605362 1.351089 2.431557 4.863299 1.452254 12 H 4.942822 3.917486 1.090782 2.444755 2.133172 13 H 6.017674 3.396595 2.136398 4.766000 1.087876 14 H 5.559615 2.135384 3.391388 5.924941 2.181085 15 S 2.542637 3.906192 4.387909 3.888153 5.035278 16 O 2.813321 4.918234 5.710113 4.933658 6.354731 17 O 2.900239 4.170537 3.662370 2.624844 4.598336 18 H 2.114647 4.225004 3.457275 1.805063 4.612263 19 H 1.794932 2.704838 4.653496 5.057707 4.878080 11 12 13 14 15 11 C 0.000000 12 H 3.435970 0.000000 13 H 2.182378 2.495487 0.000000 14 H 1.090011 4.304990 2.461130 0.000000 15 S 4.825607 4.988754 6.011709 5.719615 0.000000 16 O 6.003126 6.316299 7.364027 6.852411 1.424109 17 O 4.813824 3.997713 5.501421 5.811571 1.438021 18 H 4.925547 3.717943 5.568813 6.009335 2.999677 19 H 4.049326 5.600150 5.937067 4.769051 2.880070 16 17 18 19 16 O 0.000000 17 O 2.585465 0.000000 18 H 3.702136 2.241782 0.000000 19 H 3.102671 3.782403 3.721274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685016 0.6822940 0.5873708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1897694305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000414 0.000091 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) = -0.470492648338E-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 0.001455700 -0.000391179 0.002442576 2 6 0.000397036 0.000034140 0.000456383 3 6 0.000627593 0.000191343 0.000556297 4 6 0.002115781 0.000856501 0.002419935 5 1 -0.000003053 -0.000006192 -0.000027141 6 1 0.000072262 -0.000012410 0.000022627 7 6 0.000058682 -0.000075280 -0.000106676 8 6 0.000471709 0.000048054 0.000109908 9 1 0.000329317 0.000044347 0.000427406 10 6 0.000154306 -0.000113679 -0.000238777 11 6 0.000030815 -0.000112555 -0.000254389 12 1 0.000051405 0.000000179 -0.000003802 13 1 -0.000001306 -0.000022821 -0.000050523 14 1 -0.000009129 -0.000008891 -0.000040694 15 16 -0.003259208 0.000467089 -0.002989447 16 8 -0.000339747 -0.000963488 -0.000237148 17 8 -0.002432954 0.000010772 -0.002717412 18 1 0.000128765 0.000088784 -0.000041906 19 1 0.000152029 -0.000034715 0.000272782 ------------------------------------------------------------------- Cartesian Forces: Max 0.003259208 RMS 0.000986348 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 = 0.000001379 at pt 14 Maximum DWI gradient std dev = 0.021752237 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 0.80764 # 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 -0.543090 -1.055421 1.182717 2 6 0 0.635610 -0.608185 0.677156 3 6 0 0.942335 0.826739 0.546251 4 6 0 0.065150 1.786703 0.929793 5 1 0 1.384326 -2.615815 0.247252 6 1 0 -1.197508 -0.457656 1.806408 7 6 0 1.616528 -1.556876 0.138695 8 6 0 2.190565 1.199470 -0.125081 9 1 0 0.203312 2.834071 0.692410 10 6 0 3.060712 0.272806 -0.579734 11 6 0 2.765554 -1.142903 -0.437563 12 1 0 2.388737 2.266811 -0.231748 13 1 0 3.995639 0.548143 -1.063153 14 1 0 3.504019 -1.850044 -0.815244 15 16 0 -1.964000 -0.161065 -0.611978 16 8 0 -3.213128 -0.665630 -0.153549 17 8 0 -1.459249 1.181604 -0.585955 18 1 0 -0.814156 1.606100 1.534915 19 1 0 -0.805063 -2.104780 1.210403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358288 0.000000 3 C 2.480747 1.473167 0.000000 4 C 2.917464 2.474821 1.355762 0.000000 5 H 2.650445 2.185400 3.483667 4.646316 0.000000 6 H 1.083779 2.158284 2.795818 2.720278 3.708704 7 C 2.450590 1.467023 2.510430 3.769898 1.089520 8 C 3.777266 2.515767 1.465501 2.444379 3.917276 9 H 3.990698 3.469329 2.144039 1.082783 5.594124 10 C 4.225851 2.870024 2.462155 3.680210 3.440684 11 C 3.685116 2.462759 2.858584 4.212414 2.132189 12 H 4.651188 3.487859 2.184300 2.641729 5.007826 13 H 5.311819 3.956712 3.462725 4.577621 4.306594 14 H 4.582833 3.463703 3.947285 5.300651 2.491666 15 S 2.457598 2.935942 3.280859 3.207539 4.239737 16 O 3.011087 3.937786 4.470432 4.234935 5.010035 17 O 2.995301 3.031043 2.678699 2.233255 4.816694 18 H 2.698373 2.782198 2.161046 1.082575 4.931122 19 H 1.081919 2.144688 3.476823 3.997455 2.445862 6 7 8 9 10 6 H 0.000000 7 C 3.450848 0.000000 8 C 4.237423 2.827815 0.000000 9 H 3.746834 4.645880 2.699887 0.000000 10 C 4.935554 2.439169 1.350027 4.042668 0.000000 11 C 4.605521 1.350447 2.432070 4.863974 1.453122 12 H 4.943476 3.918433 1.090810 2.439658 2.132768 13 H 6.017873 3.396427 2.136001 4.763320 1.087931 14 H 5.560230 2.135080 3.391316 5.925253 2.181394 15 S 2.554226 3.915608 4.398697 3.920397 5.043513 16 O 2.819115 4.919889 5.716582 4.963428 6.357938 17 O 2.911887 4.181482 3.678840 2.670014 4.610423 18 H 2.116544 4.226354 3.456773 1.803599 4.611292 19 H 1.795063 2.704230 4.655681 5.067286 4.878701 11 12 13 14 15 11 C 0.000000 12 H 3.436641 0.000000 13 H 2.182684 2.495434 0.000000 14 H 1.089965 4.304976 2.460580 0.000000 15 S 4.833540 4.998547 6.018624 5.726535 0.000000 16 O 6.004423 6.323465 7.366611 6.852791 1.423048 17 O 4.824345 4.013742 5.512240 5.820437 1.434646 18 H 4.925648 3.717009 5.568066 6.009560 3.009013 19 H 4.048494 5.602763 5.937491 4.768262 2.905553 16 17 18 19 16 O 0.000000 17 O 2.583668 0.000000 18 H 3.710355 2.257084 0.000000 19 H 3.119342 3.801996 3.725053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9541883 0.6791856 0.5857259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7941233107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.524087344331E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=3.55D-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 0.001585198 -0.000300556 0.002594613 2 6 0.000441977 0.000057124 0.000535385 3 6 0.000703699 0.000221141 0.000642493 4 6 0.002242597 0.000824201 0.002521957 5 1 -0.000005835 -0.000003605 -0.000028521 6 1 0.000079385 0.000001486 0.000045801 7 6 0.000077901 -0.000057261 -0.000108101 8 6 0.000571335 0.000025230 0.000166864 9 1 0.000341403 0.000033701 0.000445248 10 6 0.000182618 -0.000132383 -0.000271250 11 6 0.000016681 -0.000134856 -0.000314108 12 1 0.000061528 -0.000001776 0.000004201 13 1 -0.000001259 -0.000025641 -0.000057837 14 1 -0.000014971 -0.000012137 -0.000051925 15 16 -0.003612238 0.000539586 -0.003265832 16 8 -0.000383934 -0.001149292 -0.000266735 17 8 -0.002579361 0.000055304 -0.002874772 18 1 0.000127662 0.000085474 -0.000015216 19 1 0.000165613 -0.000025742 0.000297735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003612238 RMS 0.001062976 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 = 0.000000926 at pt 33 Maximum DWI gradient std dev = 0.015065970 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.07689 # 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 -0.533247 -1.056851 1.197625 2 6 0 0.637641 -0.608157 0.680613 3 6 0 0.945983 0.828667 0.550266 4 6 0 0.078837 1.790750 0.944198 5 1 0 1.383832 -2.615997 0.245373 6 1 0 -1.194128 -0.455023 1.809815 7 6 0 1.617285 -1.557179 0.137926 8 6 0 2.194341 1.199468 -0.124140 9 1 0 0.225963 2.839757 0.720567 10 6 0 3.061741 0.272278 -0.581302 11 6 0 2.765410 -1.143943 -0.439427 12 1 0 2.393190 2.266677 -0.231085 13 1 0 3.995751 0.546390 -1.067290 14 1 0 3.502825 -1.851038 -0.819113 15 16 0 -1.971830 -0.159608 -0.619112 16 8 0 -3.214888 -0.670881 -0.154720 17 8 0 -1.470588 1.181443 -0.598309 18 1 0 -0.809761 1.609753 1.534904 19 1 0 -0.794385 -2.106143 1.229836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356321 0.000000 3 C 2.482414 1.475307 0.000000 4 C 2.923646 2.477195 1.353783 0.000000 5 H 2.648191 2.185785 3.485740 4.648741 0.000000 6 H 1.083392 2.157296 2.795425 2.722725 3.709874 7 C 2.449097 1.467941 2.512554 3.771674 1.089560 8 C 3.778594 2.517628 1.466531 2.442604 3.918066 9 H 3.998442 3.472634 2.142875 1.082623 5.597474 10 C 4.225530 2.871211 2.463016 3.678399 3.441061 11 C 3.683566 2.463525 2.860244 4.212424 2.131818 12 H 4.653073 3.489673 2.184671 2.638944 5.008624 13 H 5.311501 3.957909 3.463705 4.575667 4.306494 14 H 4.581249 3.464564 3.948855 5.300526 2.491671 15 S 2.484974 2.949546 3.295113 3.233121 4.247546 16 O 3.028037 3.942550 4.478672 4.256276 5.009170 17 O 3.018931 3.046792 2.698795 2.269648 4.824942 18 H 2.702036 2.782789 2.159224 1.082267 4.932718 19 H 1.081778 2.143900 3.479053 4.003734 2.444126 6 7 8 9 10 6 H 0.000000 7 C 3.451667 0.000000 8 C 4.237835 2.828564 0.000000 9 H 3.749493 4.648471 2.697886 0.000000 10 C 4.935466 2.439396 1.349467 4.040847 0.000000 11 C 4.605610 1.349922 2.432509 4.864590 1.453830 12 H 4.943862 3.919192 1.090831 2.435351 2.132425 13 H 6.017923 3.396269 2.135678 4.761015 1.087978 14 H 5.560709 2.134839 3.391269 5.925537 2.181646 15 S 2.567445 3.925310 4.410109 3.952369 5.052207 16 O 2.826564 4.921490 5.723540 4.993012 6.361415 17 O 2.924638 4.192499 3.695520 2.714355 4.622649 18 H 2.118163 4.227476 3.456210 1.802437 4.610390 19 H 1.795095 2.703661 4.657553 5.075667 4.879223 11 12 13 14 15 11 C 0.000000 12 H 3.437191 0.000000 13 H 2.182928 2.495361 0.000000 14 H 1.089920 4.304955 2.460127 0.000000 15 S 4.841760 5.009074 6.025887 5.733479 0.000000 16 O 6.005732 6.331321 7.369386 6.852872 1.422060 17 O 4.834909 4.030058 5.523051 5.829196 1.431815 18 H 4.925716 3.716068 5.567324 6.009731 3.020071 19 H 4.047766 5.605041 5.937855 4.767524 2.931550 16 17 18 19 16 O 0.000000 17 O 2.582723 0.000000 18 H 3.720318 2.273926 0.000000 19 H 3.136209 3.821987 3.728430 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400686 0.6759835 0.5840424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3958065857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.579636291934E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-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 0.001606306 -0.000182902 0.002592838 2 6 0.000483357 0.000084735 0.000587893 3 6 0.000762749 0.000226631 0.000694546 4 6 0.002223088 0.000747734 0.002478152 5 1 -0.000008406 -0.000000856 -0.000027816 6 1 0.000085404 0.000013434 0.000064459 7 6 0.000086052 -0.000035644 -0.000097102 8 6 0.000641508 0.000003896 0.000223429 9 1 0.000331773 0.000022014 0.000434333 10 6 0.000203848 -0.000150653 -0.000288982 11 6 -0.000000793 -0.000146749 -0.000365325 12 1 0.000069623 -0.000003599 0.000013350 13 1 -0.000000835 -0.000027439 -0.000061478 14 1 -0.000021170 -0.000014655 -0.000061650 15 16 -0.003773917 0.000574399 -0.003351407 16 8 -0.000397689 -0.001277743 -0.000286304 17 8 -0.002586023 0.000102843 -0.002864192 18 1 0.000126709 0.000078796 0.000011132 19 1 0.000168415 -0.000014243 0.000304123 ------------------------------------------------------------------- Cartesian Forces: Max 0.003773917 RMS 0.001080214 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 = 0.000000610 at pt 67 Maximum DWI gradient std dev = 0.011749767 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.34614 # 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 -0.523541 -1.057599 1.212432 2 6 0 0.640068 -0.607886 0.684300 3 6 0 0.950101 0.830463 0.554515 4 6 0 0.092092 1.794407 0.958268 5 1 0 1.383178 -2.616023 0.243555 6 1 0 -1.189929 -0.452022 1.814220 7 6 0 1.618022 -1.557361 0.137266 8 6 0 2.198438 1.199381 -0.122839 9 1 0 0.247950 2.844764 0.747992 10 6 0 3.062907 0.271581 -0.582966 11 6 0 2.765193 -1.144999 -0.441600 12 1 0 2.398199 2.266433 -0.229798 13 1 0 3.995912 0.544504 -1.071638 14 1 0 3.501211 -1.852201 -0.823665 15 16 0 -1.979963 -0.158134 -0.626371 16 8 0 -3.216686 -0.676652 -0.155970 17 8 0 -1.481857 1.181578 -0.610518 18 1 0 -0.804449 1.613287 1.536311 19 1 0 -0.783614 -2.106853 1.249648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354677 0.000000 3 C 2.483798 1.477096 0.000000 4 C 2.928744 2.479183 1.352178 0.000000 5 H 2.646315 2.186111 3.487480 4.650765 0.000000 6 H 1.083026 2.156363 2.794880 2.724460 3.710898 7 C 2.447864 1.468722 2.514342 3.773176 1.089594 8 C 3.779692 2.519168 1.467397 2.441216 3.918699 9 H 4.004914 3.475429 2.141929 1.082477 5.600303 10 C 4.225255 2.872208 2.463770 3.676975 3.441349 11 C 3.682286 2.464204 2.861687 4.212506 2.131505 12 H 4.654651 3.491176 2.184982 2.636747 5.009262 13 H 5.311230 3.958916 3.464551 4.574122 4.306396 14 H 4.579925 3.465317 3.950219 5.300484 2.491676 15 S 2.512249 2.963898 3.310149 3.258360 4.255432 16 O 3.044778 3.947826 4.487571 4.277344 5.007946 17 O 3.042274 3.062891 2.719375 2.305204 4.833181 18 H 2.705076 2.783192 2.157588 1.082001 4.933963 19 H 1.081646 2.143220 3.480920 4.008940 2.442635 6 7 8 9 10 6 H 0.000000 7 C 3.452324 0.000000 8 C 4.237967 2.829163 0.000000 9 H 3.751418 4.650676 2.696300 0.000000 10 C 4.935253 2.439561 1.349014 4.039395 0.000000 11 C 4.605641 1.349492 2.432887 4.865167 1.454413 12 H 4.943953 3.919797 1.090845 2.431895 2.132135 13 H 6.017823 3.396122 2.135416 4.759147 1.088019 14 H 5.561091 2.134648 3.391243 5.925816 2.181856 15 S 2.582054 3.935286 4.422151 3.983700 5.061332 16 O 2.835463 4.923011 5.730982 5.022073 6.365121 17 O 2.938235 4.203596 3.712508 2.757529 4.635055 18 H 2.119276 4.228321 3.455637 1.801534 4.609551 19 H 1.795076 2.703182 4.659135 5.082745 4.879668 11 12 13 14 15 11 C 0.000000 12 H 3.437646 0.000000 13 H 2.183126 2.495280 0.000000 14 H 1.089877 4.304934 2.459759 0.000000 15 S 4.850210 5.020368 6.033494 5.740388 0.000000 16 O 6.006979 6.339884 7.372329 6.852581 1.421134 17 O 4.845505 4.046812 5.533936 5.837826 1.429402 18 H 4.925710 3.715198 5.566612 6.009809 3.032649 19 H 4.047162 5.606989 5.938177 4.766887 2.957736 16 17 18 19 16 O 0.000000 17 O 2.582492 0.000000 18 H 3.731825 2.292189 0.000000 19 H 3.152947 3.842075 3.731226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9261955 0.6726996 0.5823247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9968784854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.634621520692E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.001559617 -0.000062590 0.002491873 2 6 0.000516609 0.000110316 0.000622020 3 6 0.000803964 0.000220056 0.000722275 4 6 0.002122085 0.000654216 0.002347732 5 1 -0.000010520 0.000001625 -0.000025678 6 1 0.000089134 0.000023606 0.000077729 7 6 0.000087685 -0.000015496 -0.000079469 8 6 0.000689286 -0.000013969 0.000273502 9 1 0.000308938 0.000012135 0.000404778 10 6 0.000217901 -0.000165206 -0.000294635 11 6 -0.000021471 -0.000152351 -0.000406774 12 1 0.000075963 -0.000005146 0.000022512 13 1 -0.000000100 -0.000028503 -0.000062181 14 1 -0.000027271 -0.000016361 -0.000069682 15 16 -0.003796041 0.000583704 -0.003306080 16 8 -0.000388406 -0.001355660 -0.000298994 17 8 -0.002514930 0.000141957 -0.002749586 18 1 0.000124485 0.000070071 0.000034146 19 1 0.000163072 -0.000002404 0.000296511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796041 RMS 0.001059445 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= -0.0000083062 Current lowest Hessian eigenvalue = 0.0000445997 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000389 at pt 33 Maximum DWI gradient std dev = 0.009888014 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.61540 # 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 -0.513981 -1.057677 1.227064 2 6 0 0.642879 -0.607392 0.688254 3 6 0 0.954685 0.832159 0.559017 4 6 0 0.104965 1.797706 0.971975 5 1 0 1.382373 -2.615908 0.241836 6 1 0 -1.185015 -0.448594 1.819466 7 6 0 1.618743 -1.557440 0.136723 8 6 0 2.202880 1.199220 -0.121180 9 1 0 0.269070 2.849122 0.774351 10 6 0 3.064207 0.270727 -0.584714 11 6 0 2.764869 -1.146081 -0.444097 12 1 0 2.403810 2.266091 -0.227840 13 1 0 3.996148 0.542471 -1.076146 14 1 0 3.499142 -1.853527 -0.828939 15 16 0 -1.988368 -0.156638 -0.633722 16 8 0 -3.218487 -0.682920 -0.157310 17 8 0 -1.493123 1.181956 -0.622555 18 1 0 -0.798308 1.616633 1.539026 19 1 0 -0.772936 -2.106881 1.269531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353292 0.000000 3 C 2.484905 1.478591 0.000000 4 C 2.932811 2.480795 1.350867 0.000000 5 H 2.644790 2.186384 3.488937 4.652404 0.000000 6 H 1.082686 2.155471 2.794169 2.725464 3.711825 7 C 2.446860 1.469384 2.515847 3.774410 1.089621 8 C 3.780566 2.520443 1.468124 2.440168 3.919211 9 H 4.010137 3.477734 2.141163 1.082340 5.602639 10 C 4.225000 2.873042 2.464428 3.675875 3.441571 11 C 3.681230 2.464801 2.862942 4.212628 2.131241 12 H 4.655930 3.492422 2.185238 2.635077 5.009774 13 H 5.310981 3.959761 3.465280 4.572933 4.306304 14 H 4.578830 3.465973 3.951404 5.300494 2.491685 15 S 2.539333 2.978969 3.325945 3.283256 4.263391 16 O 3.061256 3.953584 4.497106 4.298154 5.006363 17 O 3.065251 3.079365 2.740481 2.339992 4.841427 18 H 2.707416 2.783365 2.156109 1.081775 4.934823 19 H 1.081522 2.142635 3.482451 4.013110 2.441438 6 7 8 9 10 6 H 0.000000 7 C 3.452858 0.000000 8 C 4.237833 2.829647 0.000000 9 H 3.752541 4.652523 2.695139 0.000000 10 C 4.934916 2.439678 1.348646 4.038312 0.000000 11 C 4.605626 1.349137 2.433217 4.865725 1.454896 12 H 4.943748 3.920283 1.090854 2.429286 2.131891 13 H 6.017577 3.395987 2.135203 4.757740 1.088055 14 H 5.561404 2.134495 3.391237 5.926113 2.182034 15 S 2.597835 3.945514 4.434818 4.014136 5.070854 16 O 2.845621 4.924433 5.738900 5.050383 6.369016 17 O 2.952472 4.214796 3.729894 2.799306 4.647690 18 H 2.119753 4.228869 3.455089 1.800847 4.608769 19 H 1.795036 2.702827 4.660457 5.088511 4.880052 11 12 13 14 15 11 C 0.000000 12 H 3.438030 0.000000 13 H 2.183287 2.495201 0.000000 14 H 1.089835 4.304919 2.459458 0.000000 15 S 4.858829 5.032454 6.041434 5.747200 0.000000 16 O 6.008104 6.349163 7.375419 6.851858 1.420258 17 O 4.856140 4.064141 5.544978 5.846321 1.427314 18 H 4.925606 3.714454 5.565946 6.009771 3.046567 19 H 4.046692 5.608629 5.938470 4.766384 2.983805 16 17 18 19 16 O 0.000000 17 O 2.582847 0.000000 18 H 3.744699 2.311741 0.000000 19 H 3.169268 3.862008 3.733341 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126008 0.6693462 0.5805748 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5987816055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.687516455571E-02 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.001472424 0.000045802 0.002331371 2 6 0.000540054 0.000131002 0.000641719 3 6 0.000828304 0.000207941 0.000732150 4 6 0.001980301 0.000560853 0.002170361 5 1 -0.000012101 0.000003669 -0.000022678 6 1 0.000090410 0.000031838 0.000085987 7 6 0.000085604 0.000001141 -0.000058963 8 6 0.000719241 -0.000028035 0.000314443 9 1 0.000279674 0.000005348 0.000365026 10 6 0.000225423 -0.000175142 -0.000290891 11 6 -0.000043746 -0.000153911 -0.000437734 12 1 0.000080687 -0.000006429 0.000030887 13 1 0.000000790 -0.000029012 -0.000060733 14 1 -0.000032929 -0.000017261 -0.000075856 15 16 -0.003719070 0.000573211 -0.003175525 16 8 -0.000363547 -0.001390910 -0.000306378 17 8 -0.002404540 0.000170872 -0.002574845 18 1 0.000120787 0.000060773 0.000052395 19 1 0.000152235 0.000008248 0.000279263 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719070 RMS 0.001015363 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008545879 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.88466 # 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 -0.504587 -1.057121 1.241448 2 6 0 0.646060 -0.606695 0.692495 3 6 0 0.959728 0.833784 0.563782 4 6 0 0.117506 1.800695 0.985294 5 1 0 1.381426 -2.615667 0.240247 6 1 0 -1.179484 -0.444721 1.825415 7 6 0 1.619449 -1.557430 0.136302 8 6 0 2.207684 1.198992 -0.119164 9 1 0 0.289223 2.852902 0.799402 10 6 0 3.065633 0.269727 -0.586529 11 6 0 2.764412 -1.147197 -0.446918 12 1 0 2.410057 2.265658 -0.225184 13 1 0 3.996474 0.540281 -1.080765 14 1 0 3.496590 -1.855008 -0.834955 15 16 0 -1.997011 -0.155125 -0.641135 16 8 0 -3.220266 -0.689656 -0.158748 17 8 0 -1.504458 1.182539 -0.634392 18 1 0 -0.791422 1.619775 1.542917 19 1 0 -0.762507 -2.106232 1.289205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352118 0.000000 3 C 2.485754 1.479842 0.000000 4 C 2.935938 2.482061 1.349788 0.000000 5 H 2.643580 2.186609 3.490160 4.653691 0.000000 6 H 1.082375 2.154612 2.793298 2.725780 3.712684 7 C 2.446056 1.469944 2.517117 3.775398 1.089645 8 C 3.781234 2.521501 1.468737 2.439409 3.919631 9 H 4.014203 3.479594 2.140545 1.082212 5.604535 10 C 4.224749 2.873735 2.464998 3.675044 3.441746 11 C 3.680360 2.465323 2.864033 4.212768 2.131021 12 H 4.656933 3.493455 2.185449 2.633863 5.010194 13 H 5.310737 3.960464 3.465907 4.572050 4.306223 14 H 4.577936 3.466542 3.952435 5.300536 2.491703 15 S 2.566135 2.994714 3.342465 3.307822 4.271409 16 O 3.077416 3.959795 4.507246 4.318727 5.004427 17 O 3.087814 3.096242 2.762148 2.374083 4.849710 18 H 2.709046 2.783297 2.154765 1.081585 4.935300 19 H 1.081405 2.142133 3.483680 4.016325 2.440550 6 7 8 9 10 6 H 0.000000 7 C 3.453296 0.000000 8 C 4.237462 2.830044 0.000000 9 H 3.752881 4.654056 2.694378 0.000000 10 C 4.934463 2.439761 1.348348 4.037580 0.000000 11 C 4.605571 1.348842 2.433511 4.866279 1.455301 12 H 4.943269 3.920681 1.090858 2.427461 2.131688 13 H 6.017196 3.395864 2.135029 4.756780 1.088087 14 H 5.561668 2.134374 3.391247 5.926444 2.182186 15 S 2.614591 3.955964 4.448095 4.043543 5.080733 16 O 2.856866 4.925742 5.747278 5.077822 6.373064 17 O 2.967192 4.226132 3.747763 2.839572 4.660606 18 H 2.119561 4.229125 3.454592 1.800336 4.608042 19 H 1.794996 2.702607 4.661550 5.093040 4.880391 11 12 13 14 15 11 C 0.000000 12 H 3.438360 0.000000 13 H 2.183420 2.495129 0.000000 14 H 1.089795 4.304912 2.459210 0.000000 15 S 4.867554 5.045340 6.049689 5.753853 0.000000 16 O 6.009056 6.359153 7.378631 6.850654 1.419427 17 O 4.866833 4.082159 5.556258 5.854690 1.425482 18 H 4.925397 3.713868 5.565336 6.009613 3.061666 19 H 4.046360 5.609987 5.938745 4.766034 3.009491 16 17 18 19 16 O 0.000000 17 O 2.583669 0.000000 18 H 3.758778 2.332439 0.000000 19 H 3.184939 3.881589 3.734747 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993013 0.6659352 0.5787936 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2024765151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.737466612105E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.001363352 0.000134869 0.002139664 2 6 0.000553118 0.000146073 0.000648871 3 6 0.000837375 0.000193794 0.000728487 4 6 0.001823265 0.000477453 0.001972596 5 1 -0.000013172 0.000005257 -0.000019290 6 1 0.000089531 0.000037961 0.000090062 7 6 0.000081484 0.000013951 -0.000038283 8 6 0.000734689 -0.000038824 0.000345483 9 1 0.000248805 0.000001650 0.000321476 10 6 0.000227422 -0.000180657 -0.000280212 11 6 -0.000065651 -0.000152662 -0.000457768 12 1 0.000083899 -0.000007530 0.000037987 13 1 0.000001695 -0.000029076 -0.000057849 14 1 -0.000037886 -0.000017427 -0.000080043 15 16 -0.003574432 0.000546856 -0.002993719 16 8 -0.000329362 -0.001391557 -0.000309294 17 8 -0.002278241 0.000190894 -0.002369824 18 1 0.000115869 0.000052107 0.000065464 19 1 0.000138240 0.000016871 0.000256192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574432 RMS 0.000958035 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007519028 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.15392 # 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 -0.495378 -1.055982 1.255522 2 6 0 0.649591 -0.605814 0.697028 3 6 0 0.965211 0.835360 0.568812 4 6 0 0.129768 1.803437 0.998204 5 1 0 1.380346 -2.615315 0.238811 6 1 0 -1.173428 -0.440419 1.831943 7 6 0 1.620140 -1.557346 0.136007 8 6 0 2.212858 1.198704 -0.116798 9 1 0 0.308402 2.856201 0.823002 10 6 0 3.067180 0.268589 -0.588395 11 6 0 2.763804 -1.148351 -0.450056 12 1 0 2.416957 2.265139 -0.221824 13 1 0 3.996903 0.537926 -1.085455 14 1 0 3.493545 -1.856632 -0.841702 15 16 0 -2.005852 -0.153608 -0.648584 16 8 0 -3.222000 -0.696821 -0.160287 17 8 0 -1.515930 1.183303 -0.646002 18 1 0 -0.783876 1.622740 1.547831 19 1 0 -0.752448 -2.104941 1.308432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351118 0.000000 3 C 2.486375 1.480890 0.000000 4 C 2.938247 2.483025 1.348894 0.000000 5 H 2.642643 2.186792 3.491188 4.654674 0.000000 6 H 1.082095 2.153784 2.792291 2.725497 3.713489 7 C 2.445423 1.470416 2.518192 3.776169 1.089664 8 C 3.781721 2.522381 1.469253 2.438892 3.919984 9 H 4.017252 3.481067 2.140049 1.082090 5.606053 10 C 4.224493 2.874305 2.465489 3.674432 3.441886 11 C 3.679646 2.465774 2.864985 4.212915 2.130839 12 H 4.657691 3.494316 2.185621 2.633034 5.010546 13 H 5.310490 3.961046 3.466442 4.571420 4.306156 14 H 4.577215 3.467032 3.953333 5.300599 2.491730 15 S 2.592573 3.011070 3.359662 3.332088 4.279464 16 O 3.093215 3.966420 4.517953 4.339094 5.002148 17 O 3.109939 3.113544 2.784403 2.407551 4.858067 18 H 2.710024 2.783010 2.153544 1.081428 4.935433 19 H 1.081295 2.141707 3.484646 4.018702 2.439955 6 7 8 9 10 6 H 0.000000 7 C 3.453657 0.000000 8 C 4.236892 2.830378 0.000000 9 H 3.752531 4.655322 2.693970 0.000000 10 C 4.933912 2.439820 1.348105 4.037157 0.000000 11 C 4.605484 1.348597 2.433777 4.866838 1.455642 12 H 4.942557 3.921014 1.090857 2.426319 2.131520 13 H 6.016701 3.395753 2.134886 4.756222 1.088115 14 H 5.561895 2.134276 3.391272 5.926818 2.182318 15 S 2.632148 3.966595 4.461957 4.071890 5.090926 16 O 2.869036 4.926927 5.756091 5.104366 6.377231 17 O 2.982280 4.237645 3.766186 2.878324 4.673855 18 H 2.118749 4.229124 3.454158 1.799964 4.607366 19 H 1.794971 2.702520 4.662445 5.096467 4.880692 11 12 13 14 15 11 C 0.000000 12 H 3.438649 0.000000 13 H 2.183529 2.495065 0.000000 14 H 1.089757 4.304914 2.459002 0.000000 15 S 4.876325 5.059021 6.058229 5.760291 0.000000 16 O 6.009799 6.369837 7.381944 6.848944 1.418637 17 O 4.877615 4.100963 5.567851 5.862964 1.423854 18 H 4.925092 3.713446 5.564788 6.009345 3.077804 19 H 4.046155 5.611097 5.939005 4.765836 3.034574 16 17 18 19 16 O 0.000000 17 O 2.584852 0.000000 18 H 3.773921 2.354126 0.000000 19 H 3.199785 3.900675 3.735493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863029 0.6624789 0.5769813 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8085694466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.784065541262E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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=5.89D-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 0.001245163 0.000202276 0.001936580 2 6 0.000555920 0.000155906 0.000644532 3 6 0.000833127 0.000179479 0.000714253 4 6 0.001666541 0.000408407 0.001772035 5 1 -0.000013818 0.000006443 -0.000015884 6 1 0.000086900 0.000041990 0.000090926 7 6 0.000076159 0.000023443 -0.000019389 8 6 0.000738251 -0.000047105 0.000366803 9 1 0.000219392 0.000000385 0.000278529 10 6 0.000225124 -0.000182367 -0.000264634 11 6 -0.000085393 -0.000149383 -0.000466926 12 1 0.000085710 -0.000008539 0.000043562 13 1 0.000002517 -0.000028787 -0.000054095 14 1 -0.000041942 -0.000016980 -0.000082162 15 16 -0.003386581 0.000508276 -0.002785305 16 8 -0.000290602 -0.001365416 -0.000308316 17 8 -0.002149584 0.000203989 -0.002154539 18 1 0.000110171 0.000044803 0.000073662 19 1 0.000122947 0.000023179 0.000230369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386581 RMS 0.000894316 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006715360 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 = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42318 # 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 -0.486370 -1.054323 1.269232 2 6 0 0.653440 -0.604765 0.701839 3 6 0 0.971111 0.836905 0.574098 4 6 0 0.141808 1.806001 1.010693 5 1 0 1.379142 -2.614863 0.237539 6 1 0 -1.166936 -0.435736 1.838944 7 6 0 1.620811 -1.557198 0.135835 8 6 0 2.218400 1.198359 -0.114095 9 1 0 0.326675 2.859126 0.845100 10 6 0 3.068843 0.267320 -0.590294 11 6 0 2.763036 -1.149545 -0.453487 12 1 0 2.424513 2.264533 -0.217776 13 1 0 3.997441 0.535405 -1.090181 14 1 0 3.490014 -1.858387 -0.849137 15 16 0 -2.014848 -0.152105 -0.656044 16 8 0 -3.223669 -0.704373 -0.161928 17 8 0 -1.527606 1.184234 -0.657358 18 1 0 -0.775745 1.625590 1.553607 19 1 0 -0.742844 -2.103064 1.327025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350261 0.000000 3 C 2.486806 1.481771 0.000000 4 C 2.939882 2.483738 1.348149 0.000000 5 H 2.641933 2.186940 3.492056 4.655405 0.000000 6 H 1.081846 2.152986 2.791182 2.724738 3.714243 7 C 2.444931 1.470814 2.519109 3.776762 1.089680 8 C 3.782057 2.523114 1.469690 2.438567 3.920288 9 H 4.019455 3.482218 2.139654 1.081975 5.607260 10 C 4.224230 2.874771 2.465910 3.673993 3.442002 11 C 3.679058 2.466162 2.865817 4.213064 2.130689 12 H 4.658245 3.495034 2.185764 2.632514 5.010850 13 H 5.310238 3.961523 3.466901 4.570994 4.306103 14 H 4.576640 3.467455 3.954120 5.300678 2.491767 15 S 2.618574 3.027955 3.377476 3.356093 4.287521 16 O 3.108615 3.973411 4.529178 4.359296 4.999541 17 O 3.131622 3.131277 2.807260 2.440478 4.866534 18 H 2.710451 2.782547 2.152433 1.081299 4.935282 19 H 1.081192 2.141347 3.485392 4.020382 2.439619 6 7 8 9 10 6 H 0.000000 7 C 3.453953 0.000000 8 C 4.236169 2.830666 0.000000 9 H 3.751629 4.656368 2.693850 0.000000 10 C 4.933286 2.439861 1.347906 4.036991 0.000000 11 C 4.605371 1.348391 2.434022 4.867404 1.455933 12 H 4.941666 3.921301 1.090853 2.425731 2.131382 13 H 6.016118 3.395655 2.134769 4.755998 1.088141 14 H 5.562094 2.134198 3.391310 5.927232 2.182434 15 S 2.650352 3.977358 4.476366 4.099229 5.101387 16 O 2.881980 4.927978 5.765309 5.130066 6.381488 17 O 2.997651 4.249368 3.785220 2.915648 4.687490 18 H 2.117431 4.228913 3.453790 1.799701 4.606741 19 H 1.794964 2.702549 4.663173 5.098966 4.880962 11 12 13 14 15 11 C 0.000000 12 H 3.438907 0.000000 13 H 2.183619 2.495010 0.000000 14 H 1.089721 4.304925 2.458826 0.000000 15 S 4.885089 5.073475 6.067023 5.766471 0.000000 16 O 6.010310 6.381182 7.385333 6.846718 1.417885 17 O 4.888526 4.120622 5.579826 5.871186 1.422395 18 H 4.924710 3.713179 5.564299 6.008991 3.094856 19 H 4.046062 5.611993 5.939251 4.765777 3.058889 16 17 18 19 16 O 0.000000 17 O 2.586294 0.000000 18 H 3.790003 2.376648 0.000000 19 H 3.213692 3.919178 3.735678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736050 0.6589894 0.5751375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4174111739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.827197555208E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=6.42D-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=5.41D-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 0.001126367 0.000249073 0.001735475 2 6 0.000549157 0.000161367 0.000629761 3 6 0.000817745 0.000165958 0.000691649 4 6 0.001518979 0.000354316 0.001579962 5 1 -0.000014164 0.000007307 -0.000012750 6 1 0.000083045 0.000044121 0.000089474 7 6 0.000069956 0.000030378 -0.000003649 8 6 0.000732139 -0.000053563 0.000378982 9 1 0.000193058 0.000000700 0.000238876 10 6 0.000219818 -0.000181046 -0.000245718 11 6 -0.000101665 -0.000144616 -0.000465703 12 1 0.000086250 -0.000009514 0.000047531 13 1 0.000003221 -0.000028221 -0.000049869 14 1 -0.000044976 -0.000016063 -0.000082255 15 16 -0.003174387 0.000461224 -0.002567611 16 8 -0.000250633 -0.001319763 -0.000303935 17 8 -0.002025750 0.000211912 -0.001942051 18 1 0.000104128 0.000039137 0.000077749 19 1 0.000107710 0.000027294 0.000204084 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174387 RMS 0.000828800 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006099608 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 = 2.69245 # 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 -0.477580 -1.052213 1.282538 2 6 0 0.657568 -0.603563 0.706894 3 6 0 0.977396 0.838434 0.579618 4 6 0 0.153685 1.808457 1.022761 5 1 0 1.377813 -2.614318 0.236428 6 1 0 -1.160087 -0.430732 1.846328 7 6 0 1.621458 -1.556991 0.135776 8 6 0 2.224300 1.197956 -0.111074 9 1 0 0.344164 2.861782 0.865723 10 6 0 3.070616 0.265930 -0.592206 11 6 0 2.762110 -1.150777 -0.457175 12 1 0 2.432710 2.263839 -0.213078 13 1 0 3.998096 0.532718 -1.094906 14 1 0 3.486023 -1.860260 -0.857178 15 16 0 -2.023959 -0.150637 -0.663493 16 8 0 -3.225259 -0.712267 -0.163666 17 8 0 -1.539543 1.185319 -0.668442 18 1 0 -0.767099 1.628404 1.560090 19 1 0 -0.733743 -2.100672 1.344851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349524 0.000000 3 C 2.487086 1.482513 0.000000 4 C 2.940988 2.484253 1.347523 0.000000 5 H 2.641402 2.187059 3.492794 4.655937 0.000000 6 H 1.081626 2.152220 2.790012 2.723642 3.714938 7 C 2.444550 1.471150 2.519896 3.777213 1.089694 8 C 3.782271 2.523726 1.470062 2.438388 3.920553 9 H 4.020989 3.483111 2.139340 1.081867 5.608218 10 C 4.223962 2.875148 2.466273 3.673689 3.442099 11 C 3.678574 2.466494 2.866549 4.213212 2.130567 12 H 4.658632 3.495636 2.185884 2.632228 5.011116 13 H 5.309983 3.961912 3.467293 4.570724 4.306062 14 H 4.576185 3.467818 3.954813 5.300767 2.491811 15 S 2.644080 3.045273 3.395838 3.379887 4.295536 16 O 3.123589 3.980709 4.540865 4.379375 4.996614 17 O 3.152878 3.149436 2.830718 2.472952 4.875141 18 H 2.710455 2.781960 2.151427 1.081196 4.934919 19 H 1.081097 2.141044 3.485961 4.021512 2.439488 6 7 8 9 10 6 H 0.000000 7 C 3.454192 0.000000 8 C 4.235342 2.830917 0.000000 9 H 3.750334 4.657237 2.693948 0.000000 10 C 4.932609 2.439889 1.347743 4.037022 0.000000 11 C 4.605238 1.348217 2.434250 4.867972 1.456182 12 H 4.940654 3.921552 1.090846 2.425566 2.131268 13 H 6.015476 3.395566 2.134671 4.756030 1.088165 14 H 5.562269 2.134135 3.391357 5.927676 2.182535 15 S 2.669068 3.988198 4.491277 4.125672 5.112074 16 O 2.895561 4.928883 5.774895 5.155022 6.385809 17 O 3.013250 4.261333 3.804909 2.951701 4.701559 18 H 2.115754 4.228548 3.453482 1.799520 4.606166 19 H 1.794979 2.702669 4.663763 5.100725 4.881202 11 12 13 14 15 11 C 0.000000 12 H 3.439141 0.000000 13 H 2.183693 2.494962 0.000000 14 H 1.089688 4.304942 2.458674 0.000000 15 S 4.893802 5.088661 6.076037 5.772367 0.000000 16 O 6.010576 6.393142 7.388779 6.843986 1.417173 17 O 4.899612 4.141178 5.592245 5.879412 1.421078 18 H 4.924279 3.713042 5.563867 6.008578 3.112717 19 H 4.046058 5.612711 5.939483 4.765831 3.082327 16 17 18 19 16 O 0.000000 17 O 2.587909 0.000000 18 H 3.806919 2.399864 0.000000 19 H 3.226600 3.937055 3.735432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612034 0.6554777 0.5732622 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0291817905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.866927870294E-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=9.78D-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 0.001012419 0.000278284 0.001544805 2 6 0.000534076 0.000163420 0.000605958 3 6 0.000793544 0.000153666 0.000662502 4 6 0.001384895 0.000313455 0.001403082 5 1 -0.000014336 0.000007932 -0.000010094 6 1 0.000078440 0.000044690 0.000086475 7 6 0.000062930 0.000035451 0.000008124 8 6 0.000718252 -0.000058660 0.000382791 9 1 0.000170401 0.000001827 0.000203869 10 6 0.000212745 -0.000177478 -0.000224595 11 6 -0.000113710 -0.000138785 -0.000455111 12 1 0.000085661 -0.000010475 0.000049925 13 1 0.000003826 -0.000027455 -0.000045427 14 1 -0.000046937 -0.000014834 -0.000080492 15 16 -0.002952127 0.000409444 -0.002352266 16 8 -0.000211642 -0.001261058 -0.000296662 17 8 -0.001909923 0.000215976 -0.001740475 18 1 0.000098091 0.000035020 0.000078704 19 1 0.000093396 0.000029582 0.000178888 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952127 RMS 0.000764477 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005657981 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 2.96172 # 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 -0.469017 -1.049717 1.295414 2 6 0 0.661929 -0.602220 0.712148 3 6 0 0.984028 0.839959 0.585342 4 6 0 0.165457 1.810867 1.034424 5 1 0 1.376356 -2.613687 0.235457 6 1 0 -1.152952 -0.425468 1.854021 7 6 0 1.622068 -1.556731 0.135813 8 6 0 2.230539 1.197497 -0.107765 9 1 0 0.361018 2.864260 0.884958 10 6 0 3.072499 0.264424 -0.594105 11 6 0 2.761036 -1.152046 -0.461071 12 1 0 2.441517 2.263053 -0.207792 13 1 0 3.998876 0.529866 -1.099593 14 1 0 3.481615 -1.862240 -0.865717 15 16 0 -2.033145 -0.149224 -0.670914 16 8 0 -3.226757 -0.720460 -0.165493 17 8 0 -1.551793 1.186554 -0.679238 18 1 0 -0.757990 1.631264 1.567146 19 1 0 -0.725164 -2.097837 1.361828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348886 0.000000 3 C 2.487251 1.483141 0.000000 4 C 2.941703 2.484620 1.346995 0.000000 5 H 2.641006 2.187153 3.493424 4.656319 0.000000 6 H 1.081432 2.151490 2.788824 2.722341 3.715568 7 C 2.444254 1.471435 2.520575 3.777557 1.089706 8 C 3.782392 2.524238 1.470381 2.438315 3.920785 9 H 4.022020 3.483804 2.139089 1.081767 5.608981 10 C 4.223694 2.875451 2.466587 3.673485 3.442180 11 C 3.678173 2.466780 2.867198 4.213358 2.130466 12 H 4.658893 3.496142 2.185985 2.632113 5.011350 13 H 5.309728 3.962226 3.467632 4.570568 4.306030 14 H 4.575825 3.468132 3.955426 5.300864 2.491862 15 S 2.669050 3.062921 3.414673 3.403526 4.303461 16 O 3.138119 3.988247 4.552952 4.399379 4.993367 17 O 3.173730 3.168001 2.854764 2.505066 4.883908 18 H 2.710166 2.781302 2.150518 1.081113 4.934413 19 H 1.081008 2.140790 3.486390 4.022235 2.439508 6 7 8 9 10 6 H 0.000000 7 C 3.454379 0.000000 8 C 4.234458 2.831137 0.000000 9 H 3.748800 4.657964 2.694199 0.000000 10 C 4.931908 2.439905 1.347609 4.037191 0.000000 11 C 4.605092 1.348068 2.434462 4.868531 1.456398 12 H 4.939578 3.921774 1.090838 2.425702 2.131172 13 H 6.014801 3.395487 2.134588 4.756243 1.088187 14 H 5.562419 2.134084 3.391412 5.928136 2.182624 15 S 2.688187 3.999058 4.506639 4.151366 5.122949 16 O 2.909661 4.929629 5.784805 5.179362 6.390175 17 O 3.029041 4.273560 3.825276 2.986680 4.716106 18 H 2.113868 4.228085 3.453229 1.799400 4.605639 19 H 1.795014 2.702852 4.664238 5.101922 4.881414 11 12 13 14 15 11 C 0.000000 12 H 3.439352 0.000000 13 H 2.183755 2.494917 0.000000 14 H 1.089655 4.304964 2.458542 0.000000 15 S 4.902434 5.104524 6.085245 5.777971 0.000000 16 O 6.010599 6.405659 7.392268 6.840777 1.416499 17 O 4.910921 4.162648 5.605164 5.887709 1.419884 18 H 4.923822 3.713005 5.563483 6.008132 3.131305 19 H 4.046118 5.613283 5.939695 4.765968 3.104826 16 17 18 19 16 O 0.000000 17 O 2.589621 0.000000 18 H 3.824585 2.423661 0.000000 19 H 3.238494 3.954300 3.734893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8490924 0.6519538 0.5713553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6439621891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = -0.903427244185E-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 0.000906514 0.000293736 0.001369360 2 6 0.000512322 0.000162946 0.000574922 3 6 0.000762796 0.000142727 0.000628463 4 6 0.001265649 0.000283014 0.001244767 5 1 -0.000014449 0.000008385 -0.000008037 6 1 0.000073487 0.000044097 0.000082539 7 6 0.000055072 0.000039173 0.000015676 8 6 0.000698227 -0.000062650 0.000379132 9 1 0.000151365 0.000003199 0.000173926 10 6 0.000204966 -0.000172375 -0.000202085 11 6 -0.000121294 -0.000132251 -0.000436619 12 1 0.000084095 -0.000011406 0.000050850 13 1 0.000004378 -0.000026558 -0.000040921 14 1 -0.000047846 -0.000013442 -0.000077167 15 16 -0.002730257 0.000356391 -0.002146567 16 8 -0.000174854 -0.001194703 -0.000287059 17 8 -0.001802949 0.000217066 -0.001554414 18 1 0.000092309 0.000032150 0.000077520 19 1 0.000080470 0.000030500 0.000155717 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730257 RMS 0.000703195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005379176 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.23099 # 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 -0.460686 -1.046896 1.307849 2 6 0 0.666473 -0.600745 0.717544 3 6 0 0.990967 0.841490 0.591230 4 6 0 0.177180 1.813283 1.045711 5 1 0 1.374755 -2.612973 0.234590 6 1 0 -1.145588 -0.420003 1.861965 7 6 0 1.622629 -1.556419 0.135921 8 6 0 2.237093 1.196980 -0.104205 9 1 0 0.377392 2.866635 0.902937 10 6 0 3.074495 0.262809 -0.595968 11 6 0 2.759832 -1.153350 -0.465118 12 1 0 2.450888 2.262171 -0.202000 13 1 0 3.999793 0.526854 -1.104199 14 1 0 3.476848 -1.864316 -0.874627 15 16 0 -2.042373 -0.147882 -0.678294 16 8 0 -3.228151 -0.728912 -0.167401 17 8 0 -1.564396 1.187930 -0.689739 18 1 0 -0.748459 1.634238 1.574670 19 1 0 -0.717107 -2.094628 1.377921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348331 0.000000 3 C 2.487336 1.483676 0.000000 4 C 2.942144 2.484881 1.346545 0.000000 5 H 2.640706 2.187229 3.493967 4.656592 0.000000 6 H 1.081263 2.150798 2.787651 2.720947 3.716127 7 C 2.444020 1.471677 2.521165 3.777821 1.089718 8 C 3.782445 2.524666 1.470658 2.438315 3.920989 9 H 4.022692 3.484346 2.138889 1.081674 5.609592 10 C 4.223429 2.875694 2.466861 3.673352 3.442247 11 C 3.677836 2.467026 2.867777 4.213503 2.130382 12 H 4.659059 3.496568 2.186074 2.632115 5.011557 13 H 5.309476 3.962481 3.467926 4.570491 4.306007 14 H 4.575538 3.468404 3.955974 5.300966 2.491916 15 S 2.693460 3.080795 3.433905 3.427066 4.311241 16 O 3.152196 3.995954 4.565374 4.419352 4.989793 17 O 3.194211 3.186939 2.879372 2.536916 4.892838 18 H 2.709702 2.780620 2.149699 1.081047 4.933828 19 H 1.080927 2.140578 3.486715 4.022670 2.439626 6 7 8 9 10 6 H 0.000000 7 C 3.454518 0.000000 8 C 4.233555 2.831330 0.000000 9 H 3.747158 4.658576 2.694545 0.000000 10 C 4.931204 2.439911 1.347497 4.037448 0.000000 11 C 4.604934 1.347940 2.434659 4.869073 1.456585 12 H 4.938486 3.921968 1.090828 2.426035 2.131091 13 H 6.014118 3.395413 2.134518 4.756570 1.088207 14 H 5.562543 2.134042 3.391470 5.928596 2.182704 15 S 2.707617 4.009883 4.522396 4.176466 5.133984 16 O 2.924179 4.930197 5.794993 5.203222 6.394570 17 O 3.045003 4.286058 3.846330 3.020796 4.731169 18 H 2.111908 4.227570 3.453019 1.799325 4.605157 19 H 1.795066 2.703072 4.664619 5.102711 4.881597 11 12 13 14 15 11 C 0.000000 12 H 3.439544 0.000000 13 H 2.183807 2.494875 0.000000 14 H 1.089625 4.304987 2.458428 0.000000 15 S 4.910966 5.120997 6.094624 5.783294 0.000000 16 O 6.010385 6.418664 7.395790 6.837128 1.415865 17 O 4.922499 4.185019 5.618630 5.896145 1.418798 18 H 4.923362 3.713041 5.563141 6.007675 3.150558 19 H 4.046220 5.613736 5.939885 4.766159 3.126367 16 17 18 19 16 O 0.000000 17 O 2.591370 0.000000 18 H 3.842936 2.447957 0.000000 19 H 3.249391 3.970932 3.734184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8372668 0.6484263 0.5694174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2617922803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.936921604915E-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=9.97D-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 0.000810222 0.000299209 0.001211335 2 6 0.000485716 0.000160644 0.000538686 3 6 0.000727591 0.000133112 0.000591128 4 6 0.001160854 0.000259998 0.001106009 5 1 -0.000014576 0.000008719 -0.000006608 6 1 0.000068504 0.000042723 0.000078096 7 6 0.000046435 0.000041886 0.000019243 8 6 0.000673459 -0.000065645 0.000369063 9 1 0.000135541 0.000004466 0.000148862 10 6 0.000197262 -0.000166345 -0.000178869 11 6 -0.000124613 -0.000125319 -0.000411998 12 1 0.000081713 -0.000012263 0.000050477 13 1 0.000004929 -0.000025590 -0.000036451 14 1 -0.000047780 -0.000012016 -0.000072647 15 16 -0.002515999 0.000304907 -0.001954690 16 8 -0.000140876 -0.001124984 -0.000275682 17 8 -0.001704408 0.000215857 -0.001386021 18 1 0.000086920 0.000030154 0.000075047 19 1 0.000069105 0.000030487 0.000135022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515999 RMS 0.000645998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005244394 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.50027 # 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 -0.452586 -1.043799 1.319842 2 6 0 0.671152 -0.599149 0.723025 3 6 0 0.998172 0.843032 0.597240 4 6 0 0.188903 1.815741 1.056663 5 1 0 1.372993 -2.612179 0.233778 6 1 0 -1.138039 -0.414380 1.870115 7 6 0 1.623125 -1.556057 0.136069 8 6 0 2.243931 1.196405 -0.100441 9 1 0 0.393431 2.868962 0.919811 10 6 0 3.076608 0.261091 -0.597765 11 6 0 2.758522 -1.154686 -0.469255 12 1 0 2.460762 2.261192 -0.195802 13 1 0 4.000865 0.523684 -1.108677 14 1 0 3.471786 -1.866477 -0.883772 15 16 0 -2.051617 -0.146622 -0.685623 16 8 0 -3.229430 -0.737587 -0.169378 17 8 0 -1.577379 1.189444 -0.699944 18 1 0 -0.738532 1.637377 1.582592 19 1 0 -0.709555 -2.091100 1.393132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347846 0.000000 3 C 2.487365 1.484133 0.000000 4 C 2.942403 2.485070 1.346161 0.000000 5 H 2.640472 2.187289 3.494435 4.656789 0.000000 6 H 1.081116 2.150145 2.786520 2.719544 3.716611 7 C 2.443830 1.471884 2.521680 3.778029 1.089728 8 C 3.782449 2.525024 1.470900 2.438362 3.921166 9 H 4.023117 3.484774 2.138728 1.081589 5.610088 10 C 4.223170 2.875886 2.467101 3.673270 3.442303 11 C 3.677551 2.467239 2.868296 4.213645 2.130312 12 H 4.659157 3.496927 2.186152 2.632193 5.011739 13 H 5.309231 3.962686 3.468184 4.570466 4.305988 14 H 4.575305 3.468641 3.956464 5.301070 2.491972 15 S 2.717300 3.098796 3.453457 3.450559 4.318822 16 O 3.165819 4.003759 4.578066 4.439331 4.985874 17 O 3.214354 3.206212 2.904506 2.568592 4.901925 18 H 2.709153 2.779948 2.148963 1.080995 4.933210 19 H 1.080854 2.140400 3.486963 4.022915 2.439801 6 7 8 9 10 6 H 0.000000 7 C 3.454615 0.000000 8 C 4.232663 2.831498 0.000000 9 H 3.745506 4.659098 2.694942 0.000000 10 C 4.930511 2.439908 1.347403 4.037756 0.000000 11 C 4.604768 1.347829 2.434842 4.869589 1.456749 12 H 4.937415 3.922137 1.090817 2.426486 2.131020 13 H 6.013443 3.395344 2.134458 4.756961 1.088226 14 H 5.562640 2.134007 3.391531 5.929045 2.182776 15 S 2.727291 4.020623 4.538490 4.201122 5.145157 16 O 2.939033 4.930566 5.805408 5.226725 6.398984 17 O 3.061123 4.298827 3.868057 3.054256 4.746776 18 H 2.109973 4.227041 3.452846 1.799283 4.604717 19 H 1.795132 2.703308 4.664925 5.103217 4.881752 11 12 13 14 15 11 C 0.000000 12 H 3.439718 0.000000 13 H 2.183850 2.494833 0.000000 14 H 1.089595 4.305012 2.458328 0.000000 15 S 4.919394 5.138001 6.104164 5.788363 0.000000 16 O 6.009947 6.432081 7.399342 6.833086 1.415271 17 O 4.934389 4.208253 5.632682 5.904788 1.417808 18 H 4.922913 3.713127 5.562834 6.007223 3.170434 19 H 4.046346 5.614096 5.940050 4.766378 3.146959 16 17 18 19 16 O 0.000000 17 O 2.593110 0.000000 18 H 3.861921 2.472708 0.000000 19 H 3.259327 3.986986 3.733401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8257224 0.6449022 0.5674492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8827085285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.967659433093E-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 0.000724015 0.000297887 0.001071096 2 6 0.000456035 0.000157057 0.000499335 3 6 0.000689728 0.000124662 0.000551973 4 6 0.001069153 0.000241839 0.000986184 5 1 -0.000014753 0.000008974 -0.000005763 6 1 0.000063695 0.000040893 0.000073493 7 6 0.000037223 0.000043789 0.000019468 8 6 0.000645167 -0.000067694 0.000353810 9 1 0.000122409 0.000005455 0.000128181 10 6 0.000190090 -0.000159873 -0.000155601 11 6 -0.000124160 -0.000118240 -0.000383128 12 1 0.000078676 -0.000012998 0.000049021 13 1 0.000005507 -0.000024596 -0.000032099 14 1 -0.000046873 -0.000010651 -0.000067330 15 16 -0.002313992 0.000257131 -0.001778613 16 8 -0.000109802 -0.001054999 -0.000263103 17 8 -0.001613387 0.000212772 -0.001235778 18 1 0.000081990 0.000028689 0.000071936 19 1 0.000059280 0.000029903 0.000116919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313992 RMS 0.000593368 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230564 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 3.76955 # 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 -0.444714 -1.040466 1.331403 2 6 0 0.675921 -0.597439 0.728535 3 6 0 1.005605 0.844590 0.603328 4 6 0 0.200666 1.818263 1.067325 5 1 0 1.371049 -2.611305 0.232970 6 1 0 -1.130337 -0.408633 1.878436 7 6 0 1.623540 -1.555646 0.136229 8 6 0 2.251018 1.195772 -0.096524 9 1 0 0.409256 2.871279 0.935740 10 6 0 3.078845 0.259275 -0.599469 11 6 0 2.757130 -1.156051 -0.473424 12 1 0 2.471072 2.260114 -0.189307 13 1 0 4.002108 0.520361 -1.112981 14 1 0 3.466499 -1.868717 -0.893019 15 16 0 -2.060854 -0.145452 -0.692895 16 8 0 -3.230585 -0.746457 -0.171412 17 8 0 -1.590759 1.191088 -0.709860 18 1 0 -0.728223 1.640711 1.590872 19 1 0 -0.702485 -2.087302 1.407490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347421 0.000000 3 C 2.487359 1.484526 0.000000 4 C 2.942547 2.485209 1.345830 0.000000 5 H 2.640281 2.187337 3.494843 4.656933 0.000000 6 H 1.080989 2.149532 2.785448 2.718187 3.717022 7 C 2.443671 1.472062 2.522134 3.778197 1.089738 8 C 3.782420 2.525324 1.471114 2.438438 3.921320 9 H 4.023377 3.485118 2.138596 1.081511 5.610495 10 C 4.222921 2.876038 2.467314 3.673222 3.442347 11 C 3.677304 2.467425 2.868764 4.213783 2.130253 12 H 4.659205 3.497229 2.186223 2.632319 5.011895 13 H 5.308994 3.962850 3.468411 4.570476 4.305972 14 H 4.575111 3.468849 3.956904 5.301173 2.492028 15 S 2.740573 3.116840 3.473262 3.474051 4.326154 16 O 3.178989 4.011595 4.590965 4.459343 4.981588 17 O 3.234193 3.225778 2.930124 2.600181 4.911154 18 H 2.708581 2.779310 2.148304 1.080954 4.932594 19 H 1.080787 2.140251 3.487154 4.023038 2.440004 6 7 8 9 10 6 H 0.000000 7 C 3.454673 0.000000 8 C 4.231802 2.831643 0.000000 9 H 3.743908 4.659545 2.695362 0.000000 10 C 4.929841 2.439897 1.347323 4.038085 0.000000 11 C 4.604594 1.347731 2.435010 4.870076 1.456892 12 H 4.936388 3.922283 1.090805 2.427002 2.130957 13 H 6.012787 3.395278 2.134405 4.757379 1.088244 14 H 5.562707 2.133978 3.391591 5.929473 2.182841 15 S 2.747157 4.031234 4.554863 4.225466 5.156455 16 O 2.954157 4.930716 5.815998 5.249975 6.403408 17 O 3.077397 4.311859 3.890431 3.087248 4.762947 18 H 2.108128 4.226520 3.452702 1.799265 4.604316 19 H 1.795210 2.703545 4.665170 5.103532 4.881881 11 12 13 14 15 11 C 0.000000 12 H 3.439874 0.000000 13 H 2.183887 2.494792 0.000000 14 H 1.089567 4.305035 2.458241 0.000000 15 S 4.927722 5.155454 6.113860 5.793214 0.000000 16 O 6.009302 6.445827 7.402921 6.828699 1.414717 17 O 4.946626 4.232288 5.647349 5.913697 1.416904 18 H 4.922488 3.713245 5.562557 6.006787 3.190905 19 H 4.046480 5.614379 5.940192 4.766608 3.166633 16 17 18 19 16 O 0.000000 17 O 2.594810 0.000000 18 H 3.881499 2.497899 0.000000 19 H 3.268346 4.002505 3.732610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8144548 0.6413875 0.5654526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5067653429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.995891422480E-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=5.66D-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 0.000647631 0.000292191 0.000947935 2 6 0.000424879 0.000152555 0.000458794 3 6 0.000650684 0.000117186 0.000512369 4 6 0.000988816 0.000226603 0.000883672 5 1 -0.000014973 0.000009177 -0.000005391 6 1 0.000059194 0.000038833 0.000068914 7 6 0.000027730 0.000045024 0.000017227 8 6 0.000614412 -0.000068845 0.000334690 9 1 0.000111438 0.000006108 0.000111244 10 6 0.000183592 -0.000153316 -0.000132935 11 6 -0.000120637 -0.000111203 -0.000351835 12 1 0.000075147 -0.000013563 0.000046724 13 1 0.000006109 -0.000023606 -0.000027946 14 1 -0.000045285 -0.000009406 -0.000061586 15 16 -0.002126780 0.000214424 -0.001618887 16 8 -0.000081506 -0.000986824 -0.000249835 17 8 -0.001528860 0.000208167 -0.001103078 18 1 0.000077527 0.000027493 0.000068617 19 1 0.000050881 0.000029003 0.000101306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126780 RMS 0.000545412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308381 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.03884 # 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 -0.437063 -1.036928 1.342546 2 6 0 0.680740 -0.595624 0.734022 3 6 0 1.013227 0.846167 0.609454 4 6 0 0.212503 1.820861 1.077749 5 1 0 1.368901 -2.610354 0.232114 6 1 0 -1.122507 -0.402784 1.886904 7 6 0 1.623862 -1.555186 0.136373 8 6 0 2.258317 1.195083 -0.092503 9 1 0 0.424968 2.873606 0.950876 10 6 0 3.081209 0.257366 -0.601058 11 6 0 2.755685 -1.157444 -0.477569 12 1 0 2.481745 2.258939 -0.182626 13 1 0 4.003539 0.516889 -1.117070 14 1 0 3.461054 -1.871027 -0.902246 15 16 0 -2.070069 -0.144372 -0.700106 16 8 0 -3.231604 -0.755497 -0.173490 17 8 0 -1.604540 1.192858 -0.719497 18 1 0 -0.717542 1.644249 1.599492 19 1 0 -0.695869 -2.083270 1.421041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347047 0.000000 3 C 2.487330 1.484866 0.000000 4 C 2.942620 2.485316 1.345544 0.000000 5 H 2.640120 2.187376 3.495200 4.657040 0.000000 6 H 1.080879 2.148960 2.784442 2.716907 3.717367 7 C 2.443533 1.472216 2.522534 3.778336 1.089747 8 C 3.782369 2.525574 1.471304 2.438533 3.921452 9 H 4.023529 3.485399 2.138488 1.081439 5.610833 10 C 4.222681 2.876157 2.467504 3.673198 3.442381 11 C 3.677089 2.467587 2.869187 4.213916 2.130203 12 H 4.659219 3.497483 2.186289 2.632473 5.012029 13 H 5.308767 3.962981 3.468613 4.570506 4.305957 14 H 4.574946 3.469030 3.957302 5.301274 2.492084 15 S 2.763294 3.134853 3.493254 3.497577 4.333199 16 O 3.191712 4.019399 4.604011 4.479408 4.976912 17 O 3.253762 3.245595 2.956181 2.631754 4.920501 18 H 2.708026 2.778716 2.147713 1.080921 4.931999 19 H 1.080728 2.140126 3.487303 4.023087 2.440213 6 7 8 9 10 6 H 0.000000 7 C 3.454698 0.000000 8 C 4.230981 2.831766 0.000000 9 H 3.742400 4.659932 2.695784 0.000000 10 C 4.929197 2.439879 1.347254 4.038420 0.000000 11 C 4.604413 1.347645 2.435166 4.870530 1.457018 12 H 4.935418 3.922407 1.090793 2.427545 2.130900 13 H 6.012156 3.395215 2.134358 4.757803 1.088262 14 H 5.562745 2.133954 3.391651 5.929876 2.182900 15 S 2.767177 4.041685 4.571460 4.249605 5.167869 16 O 2.969498 4.930625 5.826710 5.273055 6.407832 17 O 3.093824 4.325140 3.913411 3.119930 4.779688 18 H 2.106406 4.226024 3.452583 1.799264 4.603952 19 H 1.795295 2.703774 4.665365 5.103719 4.881985 11 12 13 14 15 11 C 0.000000 12 H 3.440015 0.000000 13 H 2.183917 2.494751 0.000000 14 H 1.089540 4.305057 2.458167 0.000000 15 S 4.935963 5.173267 6.123711 5.797889 0.000000 16 O 6.008465 6.459819 7.406524 6.824014 1.414200 17 O 4.959235 4.257051 5.662645 5.922924 1.416078 18 H 4.922090 3.713384 5.562307 6.006374 3.211954 19 H 4.046615 5.614602 5.940309 4.766836 3.185437 16 17 18 19 16 O 0.000000 17 O 2.596448 0.000000 18 H 3.901635 2.523535 0.000000 19 H 3.276501 4.017536 3.731851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8034595 0.6378871 0.5634294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1340420561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.102185834496E-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 0.000580413 0.000283789 0.000840526 2 6 0.000393520 0.000147414 0.000418704 3 6 0.000611585 0.000110488 0.000473460 4 6 0.000918058 0.000212992 0.000796344 5 1 -0.000015202 0.000009343 -0.000005351 6 1 0.000055061 0.000036681 0.000064469 7 6 0.000018384 0.000045677 0.000013489 8 6 0.000582144 -0.000069172 0.000313054 9 1 0.000102173 0.000006441 0.000097396 10 6 0.000177664 -0.000146867 -0.000111557 11 6 -0.000114857 -0.000104374 -0.000319722 12 1 0.000071288 -0.000013932 0.000043846 13 1 0.000006714 -0.000022638 -0.000024061 14 1 -0.000043191 -0.000008313 -0.000055728 15 16 -0.001955416 0.000177444 -0.001475201 16 8 -0.000055712 -0.000921663 -0.000236316 17 8 -0.001449863 0.000202343 -0.000986636 18 1 0.000073491 0.000026393 0.000065323 19 1 0.000043745 0.000027955 0.000087962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001955416 RMS 0.000501996 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448540 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.30812 # 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 -0.429622 -1.033212 1.353295 2 6 0 0.685578 -0.593712 0.739446 3 6 0 1.021005 0.847761 0.615582 4 6 0 0.224436 1.823536 1.087983 5 1 0 1.366538 -2.609326 0.231170 6 1 0 -1.114568 -0.396847 1.895497 7 6 0 1.624080 -1.554681 0.136480 8 6 0 2.265789 1.194341 -0.088429 9 1 0 0.440638 2.875956 0.965359 10 6 0 3.083705 0.255370 -0.602512 11 6 0 2.754210 -1.158862 -0.481643 12 1 0 2.492705 2.257670 -0.175860 13 1 0 4.005169 0.513275 -1.120912 14 1 0 3.455512 -1.873402 -0.911352 15 16 0 -2.079251 -0.143380 -0.707256 16 8 0 -3.232474 -0.764687 -0.175601 17 8 0 -1.618718 1.194745 -0.728868 18 1 0 -0.706495 1.647986 1.608449 19 1 0 -0.689679 -2.079033 1.433839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346715 0.000000 3 C 2.487288 1.485160 0.000000 4 C 2.942651 2.485401 1.345296 0.000000 5 H 2.639979 2.187407 3.495514 4.657122 0.000000 6 H 1.080784 2.148426 2.783506 2.715716 3.717651 7 C 2.443412 1.472351 2.522889 3.778454 1.089757 8 C 3.782301 2.525783 1.471475 2.438638 3.921566 9 H 4.023610 3.485631 2.138397 1.081373 5.611117 10 C 4.222451 2.876248 2.467673 3.673192 3.442407 11 C 3.676897 2.467730 2.869571 4.214046 2.130160 12 H 4.659208 3.497696 2.186350 2.632645 5.012143 13 H 5.308549 3.963084 3.468793 4.570551 4.305942 14 H 4.574802 3.469189 3.957661 5.301371 2.492139 15 S 2.785488 3.152781 3.513381 3.521166 4.339930 16 O 3.203999 4.027118 4.617147 4.499530 4.971827 17 O 3.273094 3.265625 2.982629 2.663370 4.929947 18 H 2.707505 2.778173 2.147185 1.080896 4.931436 19 H 1.080675 2.140021 3.487421 4.023092 2.440420 6 7 8 9 10 6 H 0.000000 7 C 3.454695 0.000000 8 C 4.230208 2.831871 0.000000 9 H 3.740997 4.660270 2.696196 0.000000 10 C 4.928583 2.439856 1.347195 4.038749 0.000000 11 C 4.604227 1.347568 2.435310 4.870953 1.457130 12 H 4.934512 3.922510 1.090781 2.428094 2.130849 13 H 6.011552 3.395153 2.134318 4.758221 1.088278 14 H 5.562755 2.133934 3.391708 5.930253 2.182954 15 S 2.787326 4.051953 4.588226 4.273625 5.179391 16 O 2.985010 4.930275 5.837490 5.296020 6.412245 17 O 3.110406 4.338653 3.936948 3.152431 4.796996 18 H 2.104819 4.225559 3.452487 1.799275 4.603623 19 H 1.795385 2.703991 4.665519 5.103822 4.882068 11 12 13 14 15 11 C 0.000000 12 H 3.440142 0.000000 13 H 2.183943 2.494710 0.000000 14 H 1.089514 4.305078 2.458102 0.000000 15 S 4.944133 5.191359 6.133716 5.802433 0.000000 16 O 6.007447 6.473973 7.410147 6.819072 1.413720 17 O 4.972231 4.282455 5.678574 5.932506 1.415322 18 H 4.921723 3.713537 5.562082 6.005986 3.233565 19 H 4.046746 5.614775 5.940405 4.767055 3.203429 16 17 18 19 16 O 0.000000 17 O 2.598016 0.000000 18 H 3.922295 2.549633 0.000000 19 H 3.283842 4.032126 3.731145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7927304 0.6344048 0.5613825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7646416639 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.104578419260E-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=1.86D-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 0.000521481 0.000273741 0.000747247 2 6 0.000362989 0.000141812 0.000380375 3 6 0.000573275 0.000104384 0.000436190 4 6 0.000855218 0.000200218 0.000721888 5 1 -0.000015389 0.000009479 -0.000005495 6 1 0.000051305 0.000034518 0.000060223 7 6 0.000009567 0.000045833 0.000009148 8 6 0.000549165 -0.000068788 0.000290113 9 1 0.000094225 0.000006499 0.000086032 10 6 0.000172049 -0.000140643 -0.000092013 11 6 -0.000107593 -0.000097834 -0.000288105 12 1 0.000067239 -0.000014101 0.000040615 13 1 0.000007268 -0.000021696 -0.000020527 14 1 -0.000040770 -0.000007372 -0.000050010 15 16 -0.001799806 0.000146313 -0.001346745 16 8 -0.000032148 -0.000860079 -0.000222911 17 8 -0.001375615 0.000195570 -0.000884798 18 1 0.000069832 0.000025295 0.000062155 19 1 0.000037710 0.000026849 0.000076620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799806 RMS 0.000462836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005632459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.57741 # 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 -0.422382 -1.029340 1.363673 2 6 0 0.690408 -0.591713 0.744780 3 6 0 1.028908 0.849372 0.621685 4 6 0 0.236477 1.826281 1.098068 5 1 0 1.363951 -2.608224 0.230113 6 1 0 -1.106533 -0.390837 1.904200 7 6 0 1.624191 -1.554132 0.136537 8 6 0 2.273399 1.193547 -0.084344 9 1 0 0.456318 2.878327 0.979308 10 6 0 3.086329 0.253291 -0.603823 11 6 0 2.752726 -1.160305 -0.485610 12 1 0 2.503883 2.256312 -0.169102 13 1 0 4.006999 0.509526 -1.124490 14 1 0 3.449924 -1.875835 -0.920256 15 16 0 -2.088394 -0.142467 -0.714347 16 8 0 -3.233185 -0.774007 -0.177735 17 8 0 -1.633279 1.196745 -0.737988 18 1 0 -0.695092 1.651905 1.617745 19 1 0 -0.683882 -2.074617 1.445947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346420 0.000000 3 C 2.487236 1.485415 0.000000 4 C 2.942654 2.485470 1.345079 0.000000 5 H 2.639852 2.187432 3.495790 4.657185 0.000000 6 H 1.080703 2.147930 2.782637 2.714616 3.717884 7 C 2.443303 1.472468 2.523204 3.778556 1.089766 8 C 3.782223 2.525957 1.471629 2.438750 3.921662 9 H 4.023644 3.485825 2.138320 1.081311 5.611357 10 C 4.222231 2.876317 2.467826 3.673198 3.442426 11 C 3.676725 2.467855 2.869921 4.214171 2.130123 12 H 4.659177 3.497873 2.186407 2.632826 5.012237 13 H 5.308340 3.963164 3.468955 4.570606 4.305928 14 H 4.574673 3.469329 3.957986 5.301465 2.492193 15 S 2.807188 3.170586 3.533595 3.544833 4.346338 16 O 3.215859 4.034706 4.630321 4.519705 4.966322 17 O 3.292218 3.285833 3.009421 2.695070 4.939473 18 H 2.707028 2.777679 2.146712 1.080876 4.930911 19 H 1.080628 2.139934 3.487516 4.023070 2.440617 6 7 8 9 10 6 H 0.000000 7 C 3.454670 0.000000 8 C 4.229482 2.831960 0.000000 9 H 3.739701 4.660567 2.696595 0.000000 10 C 4.927999 2.439827 1.347143 4.039069 0.000000 11 C 4.604036 1.347500 2.435443 4.871347 1.457229 12 H 4.933668 3.922596 1.090769 2.428636 2.130802 13 H 6.010976 3.395092 2.134281 4.758626 1.088294 14 H 5.562740 2.133918 3.391764 5.930605 2.183004 15 S 2.807584 4.062031 4.605114 4.297583 5.191011 16 O 3.000654 4.929652 5.848287 5.318903 6.416631 17 O 3.127145 4.352382 3.960983 3.184845 4.814852 18 H 2.103363 4.225130 3.452411 1.799294 4.603328 19 H 1.795479 2.704194 4.665640 5.103868 4.882131 11 12 13 14 15 11 C 0.000000 12 H 3.440257 0.000000 13 H 2.183966 2.494671 0.000000 14 H 1.089489 4.305097 2.458046 0.000000 15 S 4.952248 5.209649 6.143870 5.806887 0.000000 16 O 6.006259 6.488209 7.413776 6.813906 1.413273 17 O 4.985620 4.308413 5.695120 5.942467 1.414630 18 H 4.921389 3.713701 5.561883 6.005627 3.255720 19 H 4.046870 5.614907 5.940481 4.767262 3.220672 16 17 18 19 16 O 0.000000 17 O 2.599509 0.000000 18 H 3.943440 2.576208 0.000000 19 H 3.290422 4.046324 3.730497 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7822591 0.6309443 0.5593147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3986801792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.106787264393E-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 0.000469931 0.000262684 0.000666464 2 6 0.000333988 0.000135861 0.000344706 3 6 0.000536325 0.000098707 0.000401226 4 6 0.000798825 0.000187862 0.000658053 5 1 -0.000015484 0.000009590 -0.000005691 6 1 0.000047909 0.000032389 0.000056205 7 6 0.000001652 0.000045558 0.000004964 8 6 0.000516156 -0.000067823 0.000266879 9 1 0.000087292 0.000006340 0.000076629 10 6 0.000166426 -0.000134653 -0.000074736 11 6 -0.000099581 -0.000091637 -0.000257965 12 1 0.000063121 -0.000014083 0.000037237 13 1 0.000007721 -0.000020778 -0.000017393 14 1 -0.000038177 -0.000006573 -0.000044602 15 16 -0.001659211 0.000120759 -0.001232445 16 8 -0.000010538 -0.000802195 -0.000209914 17 8 -0.001305453 0.000188108 -0.000795743 18 1 0.000066481 0.000024153 0.000059122 19 1 0.000032615 0.000025731 0.000067006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659211 RMS 0.000427564 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005848541 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 4.84669 # 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 -0.415328 -1.025333 1.373708 2 6 0 0.695213 -0.589636 0.750005 3 6 0 1.036910 0.850995 0.627743 4 6 0 0.248632 1.829086 1.108040 5 1 0 1.361147 -2.607051 0.228933 6 1 0 -1.098414 -0.384765 1.912999 7 6 0 1.624194 -1.553542 0.136539 8 6 0 2.281110 1.192704 -0.080284 9 1 0 0.472037 2.880717 0.992819 10 6 0 3.089074 0.251136 -0.604990 11 6 0 2.751249 -1.161769 -0.489442 12 1 0 2.515213 2.254871 -0.162425 13 1 0 4.009023 0.505651 -1.127803 14 1 0 3.444333 -1.878320 -0.928901 15 16 0 -2.097495 -0.141623 -0.721385 16 8 0 -3.233724 -0.783440 -0.179882 17 8 0 -1.648204 1.198850 -0.746873 18 1 0 -0.683346 1.655984 1.627379 19 1 0 -0.678448 -2.070045 1.457426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346157 0.000000 3 C 2.487180 1.485638 0.000000 4 C 2.942640 2.485526 1.344890 0.000000 5 H 2.639736 2.187452 3.496035 4.657234 0.000000 6 H 1.080633 2.147470 2.781833 2.713601 3.718074 7 C 2.443204 1.472570 2.523487 3.778646 1.089775 8 C 3.782137 2.526101 1.471768 2.438865 3.921745 9 H 4.023644 3.485988 2.138254 1.081255 5.611562 10 C 4.222020 2.876365 2.467963 3.673215 3.442439 11 C 3.676568 2.467965 2.870241 4.214292 2.130091 12 H 4.659132 3.498020 2.186462 2.633014 5.012316 13 H 5.308140 3.963225 3.469101 4.570669 4.305913 14 H 4.574557 3.469451 3.958281 5.301556 2.492246 15 S 2.828435 3.188248 3.553861 3.568586 4.352430 16 O 3.227307 4.042128 4.643484 4.539916 4.960396 17 O 3.311168 3.306195 3.036512 2.726882 4.949068 18 H 2.706592 2.777232 2.146289 1.080861 4.930423 19 H 1.080586 2.139861 3.487593 4.023031 2.440803 6 7 8 9 10 6 H 0.000000 7 C 3.454627 0.000000 8 C 4.228803 2.832035 0.000000 9 H 3.738505 4.660830 2.696976 0.000000 10 C 4.927443 2.439795 1.347098 4.039377 0.000000 11 C 4.603843 1.347439 2.435567 4.871714 1.457318 12 H 4.932886 3.922666 1.090756 2.429164 2.130760 13 H 6.010427 3.395032 2.134250 4.759017 1.088310 14 H 5.562702 2.133904 3.391818 5.930934 2.183051 15 S 2.827943 4.071919 4.622080 4.321519 5.202721 16 O 3.016395 4.928748 5.859049 5.341717 6.420968 17 O 3.144046 4.366311 3.985459 3.217239 4.833228 18 H 2.102027 4.224737 3.452353 1.799319 4.603067 19 H 1.795574 2.704382 4.665734 5.103873 4.882178 11 12 13 14 15 11 C 0.000000 12 H 3.440361 0.000000 13 H 2.183984 2.494633 0.000000 14 H 1.089465 4.305116 2.457999 0.000000 15 S 4.960324 5.228068 6.154161 5.811285 0.000000 16 O 6.004904 6.502454 7.417391 6.808541 1.412859 17 O 4.999398 4.334835 5.712254 5.952818 1.413994 18 H 4.921088 3.713872 5.561710 6.005298 3.278399 19 H 4.046985 5.615006 5.940539 4.767456 3.237241 16 17 18 19 16 O 0.000000 17 O 2.600927 0.000000 18 H 3.965023 2.603266 0.000000 19 H 3.296296 4.060177 3.729906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7720344 0.6275083 0.5572296 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0362782097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.108830563395E-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=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424869 0.000250992 0.000596631 2 6 0.000306989 0.000129642 0.000312281 3 6 0.000501083 0.000093322 0.000368935 4 6 0.000747611 0.000175728 0.000602804 5 1 -0.000015451 0.000009665 -0.000005839 6 1 0.000044841 0.000030304 0.000052428 7 6 -0.000005073 0.000044903 0.000001481 8 6 0.000483666 -0.000066427 0.000244134 9 1 0.000081139 0.000006021 0.000068746 10 6 0.000160501 -0.000128844 -0.000059975 11 6 -0.000091412 -0.000085814 -0.000229957 12 1 0.000059031 -0.000013908 0.000033866 13 1 0.000008027 -0.000019879 -0.000014692 14 1 -0.000035548 -0.000005891 -0.000039616 15 16 -0.001532472 0.000100298 -0.001131103 16 8 0.000009335 -0.000747872 -0.000197542 17 8 -0.001238833 0.000180190 -0.000717640 18 1 0.000063370 0.000022953 0.000056191 19 1 0.000028327 0.000024616 0.000058868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532472 RMS 0.000395779 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006096162 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.11598 # 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 -0.408445 -1.021211 1.383432 2 6 0 0.699982 -0.587493 0.755117 3 6 0 1.044988 0.852626 0.633746 4 6 0 0.260896 1.831938 1.117926 5 1 0 1.358140 -2.605812 0.227639 6 1 0 -1.090222 -0.378646 1.921884 7 6 0 1.624097 -1.552916 0.136491 8 6 0 2.288890 1.191816 -0.076278 9 1 0 0.487808 2.883115 1.005965 10 6 0 3.091927 0.248910 -0.606020 11 6 0 2.749792 -1.163254 -0.493125 12 1 0 2.526637 2.253353 -0.155886 13 1 0 4.011223 0.501660 -1.130866 14 1 0 3.438767 -1.880852 -0.937253 15 16 0 -2.106552 -0.140836 -0.728382 16 8 0 -3.234077 -0.792968 -0.182036 17 8 0 -1.663471 1.201054 -0.755534 18 1 0 -0.671277 1.660195 1.637341 19 1 0 -0.673342 -2.065340 1.468341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345921 0.000000 3 C 2.487119 1.485833 0.000000 4 C 2.942613 2.485572 1.344724 0.000000 5 H 2.639629 2.187469 3.496252 4.657272 0.000000 6 H 1.080574 2.147043 2.781088 2.712664 3.718228 7 C 2.443112 1.472660 2.523739 3.778726 1.089785 8 C 3.782045 2.526220 1.471896 2.438983 3.921816 9 H 4.023620 3.486124 2.138196 1.081202 5.611737 10 C 4.221817 2.876398 2.468087 3.673242 3.442447 11 C 3.676426 2.468062 2.870534 4.214411 2.130063 12 H 4.659075 3.498142 2.186513 2.633205 5.012381 13 H 5.307947 3.963269 3.469234 4.570739 4.305899 14 H 4.574451 3.469559 3.958550 5.301644 2.492298 15 S 2.849278 3.205761 3.574152 3.592422 4.358231 16 O 3.238361 4.049358 4.656595 4.560139 4.954059 17 O 3.329974 3.326691 3.063862 2.758813 4.958729 18 H 2.706194 2.776827 2.145912 1.080849 4.929970 19 H 1.080549 2.139799 3.487654 4.022980 2.440978 6 7 8 9 10 6 H 0.000000 7 C 3.454572 0.000000 8 C 4.228168 2.832097 0.000000 9 H 3.737402 4.661063 2.697339 0.000000 10 C 4.926916 2.439760 1.347059 4.039674 0.000000 11 C 4.603649 1.347384 2.435682 4.872057 1.457397 12 H 4.932161 3.922722 1.090744 2.429674 2.130720 13 H 6.009905 3.394974 2.134221 4.759393 1.088324 14 H 5.562646 2.133893 3.391870 5.931242 2.183094 15 S 2.848401 4.081631 4.639086 4.345452 5.214505 16 O 3.032204 4.927559 5.869730 5.364454 6.425232 17 O 3.161113 4.380429 4.010316 3.249648 4.852086 18 H 2.100797 4.224378 3.452312 1.799347 4.602836 19 H 1.795670 2.704557 4.665805 5.103849 4.882211 11 12 13 14 15 11 C 0.000000 12 H 3.440455 0.000000 13 H 2.184000 2.494597 0.000000 14 H 1.089442 4.305133 2.457957 0.000000 15 S 4.968376 5.246555 6.164574 5.815655 0.000000 16 O 6.003381 6.516639 7.420965 6.802992 1.412474 17 O 5.013551 4.361641 5.729937 5.963556 1.413410 18 H 4.920819 3.714048 5.561563 6.004999 3.301571 19 H 4.047092 5.615077 5.940582 4.767637 3.253213 16 17 18 19 16 O 0.000000 17 O 2.602274 0.000000 18 H 3.986989 2.630800 0.000000 19 H 3.301521 4.073734 3.729367 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7620422 0.6240994 0.5551308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6775453426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.110724334195E-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 0.000385508 0.000238880 0.000536359 2 6 0.000282241 0.000123200 0.000283351 3 6 0.000467735 0.000088104 0.000339461 4 6 0.000700522 0.000163763 0.000554362 5 1 -0.000015264 0.000009698 -0.000005872 6 1 0.000042066 0.000028272 0.000048901 7 6 -0.000010467 0.000043917 -0.000000973 8 6 0.000452069 -0.000064733 0.000222399 9 1 0.000075580 0.000005594 0.000062038 10 6 0.000154069 -0.000123163 -0.000047788 11 6 -0.000083513 -0.000080357 -0.000204443 12 1 0.000055042 -0.000013611 0.000030619 13 1 0.000008158 -0.000018991 -0.000012424 14 1 -0.000032985 -0.000005299 -0.000035105 15 16 -0.001418287 0.000084333 -0.001041483 16 8 0.000027671 -0.000696832 -0.000185968 17 8 -0.001175306 0.000172021 -0.000648730 18 1 0.000060432 0.000021698 0.000053314 19 1 0.000024727 0.000023507 0.000051983 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418287 RMS 0.000367077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006377506 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.38527 # 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 -0.401716 -1.016996 1.392880 2 6 0 0.704712 -0.585295 0.760123 3 6 0 1.053124 0.854257 0.639687 4 6 0 0.273258 1.834821 1.127741 5 1 0 1.354953 -2.604514 0.226252 6 1 0 -1.081963 -0.372493 1.930851 7 6 0 1.623908 -1.552258 0.136405 8 6 0 2.296712 1.190884 -0.072345 9 1 0 0.503630 2.885512 1.018799 10 6 0 3.094872 0.246619 -0.606928 11 6 0 2.748359 -1.164757 -0.496651 12 1 0 2.538106 2.251765 -0.149524 13 1 0 4.013573 0.497564 -1.133707 14 1 0 3.433247 -1.883423 -0.945297 15 16 0 -2.115568 -0.140093 -0.735349 16 8 0 -3.234233 -0.802575 -0.184192 17 8 0 -1.679053 1.203352 -0.763981 18 1 0 -0.658913 1.664509 1.647611 19 1 0 -0.668528 -2.060525 1.478757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345708 0.000000 3 C 2.487056 1.486004 0.000000 4 C 2.942575 2.485610 1.344578 0.000000 5 H 2.639530 2.187482 3.496445 4.657299 0.000000 6 H 1.080524 2.146647 2.780398 2.711796 3.718351 7 C 2.443028 1.472740 2.523966 3.778797 1.089794 8 C 3.781948 2.526317 1.472012 2.439103 3.921877 9 H 4.023575 3.486237 2.138145 1.081153 5.611886 10 C 4.221621 2.876417 2.468200 3.673277 3.442451 11 C 3.676294 2.468147 2.870803 4.214527 2.130040 12 H 4.659009 3.498242 2.186562 2.633398 5.012435 13 H 5.307760 3.963299 3.469354 4.570816 4.305884 14 H 4.574353 3.469654 3.958795 5.301731 2.492349 15 S 2.869775 3.223138 3.594449 3.616335 4.363779 16 O 3.249044 4.056381 4.669614 4.580341 4.947330 17 O 3.348669 3.347310 3.091430 2.790857 4.968461 18 H 2.705829 2.776460 2.145574 1.080839 4.929552 19 H 1.080516 2.139749 3.487703 4.022920 2.441141 6 7 8 9 10 6 H 0.000000 7 C 3.454506 0.000000 8 C 4.227574 2.832150 0.000000 9 H 3.736380 4.661271 2.697685 0.000000 10 C 4.926415 2.439722 1.347024 4.039960 0.000000 11 C 4.603457 1.347334 2.435788 4.872379 1.457469 12 H 4.931489 3.922768 1.090732 2.430166 2.130684 13 H 6.009409 3.394917 2.134197 4.759756 1.088339 14 H 5.562576 2.133884 3.391920 5.931532 2.183134 15 S 2.868966 4.091191 4.656102 4.369384 5.226349 16 O 3.048056 4.926088 5.880284 5.387095 6.429392 17 O 3.178352 4.394728 4.035496 3.282083 4.871382 18 H 2.099660 4.224051 3.452287 1.799377 4.602636 19 H 1.795764 2.704718 4.665857 5.103802 4.882230 11 12 13 14 15 11 C 0.000000 12 H 3.440541 0.000000 13 H 2.184014 2.494562 0.000000 14 H 1.089420 4.305150 2.457921 0.000000 15 S 4.976414 5.265059 6.175084 5.820019 0.000000 16 O 6.001684 6.530704 7.424462 6.797264 1.412115 17 O 5.028060 4.388753 5.748115 5.974669 1.412873 18 H 4.920580 3.714228 5.561440 6.004729 3.325197 19 H 4.047191 5.615126 5.940611 4.767804 3.268677 16 17 18 19 16 O 0.000000 17 O 2.603552 0.000000 18 H 4.009275 2.658784 0.000000 19 H 3.306158 4.087044 3.728871 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7522660 0.6207195 0.5530218 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3225709496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.112482522432E-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=6.11D-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 0.000351168 0.000226477 0.000484438 2 6 0.000259800 0.000116555 0.000257939 3 6 0.000436328 0.000082982 0.000312740 4 6 0.000656700 0.000151973 0.000511237 5 1 -0.000014917 0.000009677 -0.000005754 6 1 0.000039555 0.000026290 0.000045631 7 6 -0.000014464 0.000042633 -0.000002272 8 6 0.000421649 -0.000062866 0.000201995 9 1 0.000070474 0.000005102 0.000056222 10 6 0.000147011 -0.000117541 -0.000038072 11 6 -0.000076178 -0.000075263 -0.000181548 12 1 0.000051198 -0.000013227 0.000027561 13 1 0.000008105 -0.000018104 -0.000010572 14 1 -0.000030557 -0.000004773 -0.000031079 15 16 -0.001315331 0.000072275 -0.000962358 16 8 0.000044627 -0.000648764 -0.000175318 17 8 -0.001114494 0.000163767 -0.000587405 18 1 0.000057606 0.000020401 0.000050443 19 1 0.000021720 0.000022407 0.000046173 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315331 RMS 0.000341072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006703265 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.65456 # 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 -0.395118 -1.012709 1.402093 2 6 0 0.709403 -0.583056 0.765034 3 6 0 1.061301 0.855883 0.645567 4 6 0 0.285703 1.837719 1.137494 5 1 0 1.351617 -2.603164 0.224806 6 1 0 -1.073639 -0.366323 1.939900 7 6 0 1.623642 -1.551575 0.136299 8 6 0 2.304550 1.189911 -0.068499 9 1 0 0.519488 2.887896 1.031353 10 6 0 3.097888 0.244271 -0.607734 11 6 0 2.746954 -1.166276 -0.500021 12 1 0 2.549579 2.250111 -0.143365 13 1 0 4.016043 0.493377 -1.136363 14 1 0 3.427783 -1.886028 -0.953034 15 16 0 -2.124545 -0.139376 -0.742304 16 8 0 -3.234178 -0.812246 -0.186348 17 8 0 -1.694925 1.205741 -0.772217 18 1 0 -0.646286 1.668899 1.658160 19 1 0 -0.663965 -2.055621 1.488744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345516 0.000000 3 C 2.486991 1.486153 0.000000 4 C 2.942528 2.485639 1.344450 0.000000 5 H 2.639439 2.187492 3.496617 4.657318 0.000000 6 H 1.080482 2.146281 2.779758 2.710990 3.718450 7 C 2.442950 1.472810 2.524171 3.778860 1.089802 8 C 3.781849 2.526397 1.472119 2.439224 3.921929 9 H 4.023515 3.486331 2.138099 1.081108 5.612014 10 C 4.221433 2.876425 2.468303 3.673320 3.442451 11 C 3.676172 2.468223 2.871050 4.214641 2.130020 12 H 4.658935 3.498324 2.186609 2.633591 5.012478 13 H 5.307579 3.963318 3.469465 4.570899 4.305869 14 H 4.574263 3.469738 3.959020 5.301816 2.492399 15 S 2.889994 3.240399 3.614740 3.640308 4.369125 16 O 3.259385 4.063187 4.682508 4.600482 4.940238 17 O 3.367290 3.368045 3.119182 2.822991 4.978275 18 H 2.705490 2.776125 2.145272 1.080832 4.929162 19 H 1.080487 2.139706 3.487742 4.022852 2.441293 6 7 8 9 10 6 H 0.000000 7 C 3.454435 0.000000 8 C 4.227019 2.832194 0.000000 9 H 3.735432 4.661457 2.698013 0.000000 10 C 4.925941 2.439683 1.346994 4.040236 0.000000 11 C 4.603267 1.347290 2.435888 4.872682 1.457533 12 H 4.930865 3.922804 1.090719 2.430638 2.130651 13 H 6.008938 3.394861 2.134175 4.760106 1.088352 14 H 5.562496 2.133876 3.391969 5.931805 2.183171 15 S 2.889658 4.100628 4.673104 4.393307 5.238234 16 O 3.063937 4.924339 5.890673 5.409608 6.433417 17 O 3.195772 4.409203 4.060944 3.314534 4.891066 18 H 2.098604 4.223753 3.452276 1.799408 4.602464 19 H 1.795856 2.704868 4.665893 5.103737 4.882239 11 12 13 14 15 11 C 0.000000 12 H 3.440620 0.000000 13 H 2.184025 2.494529 0.000000 14 H 1.089399 4.305165 2.457890 0.000000 15 S 4.984449 5.283542 6.185667 5.824392 0.000000 16 O 5.999806 6.544595 7.427845 6.791357 1.411781 17 O 5.042900 4.416104 5.766733 5.986139 1.412377 18 H 4.920370 3.714411 5.561342 6.004487 3.349229 19 H 4.047282 5.615155 5.940627 4.767959 3.283727 16 17 18 19 16 O 0.000000 17 O 2.604767 0.000000 18 H 4.031808 2.687171 0.000000 19 H 3.310274 4.100159 3.728413 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7426871 0.6173701 0.5509063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9714154815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.114117182452E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-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 0.000321268 0.000213869 0.000439818 2 6 0.000239634 0.000109739 0.000235888 3 6 0.000406820 0.000077874 0.000288573 4 6 0.000615453 0.000140422 0.000472219 5 1 -0.000014420 0.000009594 -0.000005484 6 1 0.000037279 0.000024363 0.000042622 7 6 -0.000017123 0.000041081 -0.000002435 8 6 0.000392551 -0.000060923 0.000183067 9 1 0.000065722 0.000004580 0.000051092 10 6 0.000139333 -0.000111930 -0.000030610 11 6 -0.000069552 -0.000070517 -0.000161226 12 1 0.000047528 -0.000012788 0.000024735 13 1 0.000007875 -0.000017218 -0.000009090 14 1 -0.000028308 -0.000004293 -0.000027518 15 16 -0.001222388 0.000063505 -0.000892522 16 8 0.000060349 -0.000603352 -0.000165697 17 8 -0.001056088 0.000155610 -0.000532256 18 1 0.000054842 0.000019082 0.000047541 19 1 0.000019226 0.000021302 0.000041281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222388 RMS 0.000317417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007083667 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 5.92386 # 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 -0.388627 -1.008371 1.411115 2 6 0 0.714063 -0.580789 0.769873 3 6 0 1.069507 0.857495 0.651389 4 6 0 0.298210 1.840618 1.147182 5 1 0 1.348165 -2.601771 0.223338 6 1 0 -1.065248 -0.360155 1.949040 7 6 0 1.623314 -1.550873 0.136192 8 6 0 2.312382 1.188898 -0.064750 9 1 0 0.535361 2.890256 1.043643 10 6 0 3.100953 0.241872 -0.608460 11 6 0 2.745576 -1.167811 -0.503241 12 1 0 2.561023 2.248397 -0.137422 13 1 0 4.018596 0.489111 -1.138878 14 1 0 3.422376 -1.888659 -0.960477 15 16 0 -2.133491 -0.138669 -0.749266 16 8 0 -3.233899 -0.821964 -0.188506 17 8 0 -1.711059 1.208218 -0.780240 18 1 0 -0.633437 1.673336 1.668943 19 1 0 -0.659610 -2.050652 1.498375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345341 0.000000 3 C 2.486925 1.486284 0.000000 4 C 2.942472 2.485660 1.344336 0.000000 5 H 2.639353 2.187499 3.496770 4.657328 0.000000 6 H 1.080446 2.145941 2.779164 2.710239 3.718528 7 C 2.442877 1.472872 2.524355 3.778916 1.089811 8 C 3.781748 2.526462 1.472216 2.439345 3.921974 9 H 4.023441 3.486407 2.138058 1.081065 5.612121 10 C 4.221251 2.876424 2.468397 3.673368 3.442449 11 C 3.676059 2.468291 2.871279 4.214752 2.130003 12 H 4.658856 3.498391 2.186652 2.633783 5.012514 13 H 5.307404 3.963326 3.469566 4.570986 4.305855 14 H 4.574178 3.469812 3.959225 5.301900 2.492448 15 S 2.910013 3.257578 3.635020 3.664322 4.374329 16 O 3.269420 4.069774 4.695244 4.620519 4.932813 17 O 3.385872 3.388896 3.147081 2.855179 4.988190 18 H 2.705173 2.775818 2.145001 1.080825 4.928799 19 H 1.080461 2.139671 3.487772 4.022777 2.441436 6 7 8 9 10 6 H 0.000000 7 C 3.454359 0.000000 8 C 4.226500 2.832231 0.000000 9 H 3.734550 4.661623 2.698325 0.000000 10 C 4.925492 2.439642 1.346968 4.040500 0.000000 11 C 4.603082 1.347249 2.435982 4.872967 1.457591 12 H 4.930285 3.922832 1.090707 2.431091 2.130621 13 H 6.008491 3.394807 2.134155 4.760443 1.088366 14 H 5.562408 2.133871 3.392015 5.932063 2.183206 15 S 2.910508 4.109980 4.690072 4.417203 5.250146 16 O 3.079841 4.922323 5.900857 5.431951 6.437271 17 O 3.213384 4.423853 4.086610 3.346970 4.911089 18 H 2.097619 4.223479 3.452277 1.799439 4.602317 19 H 1.795946 2.705008 4.665917 5.103656 4.882238 11 12 13 14 15 11 C 0.000000 12 H 3.440692 0.000000 13 H 2.184035 2.494498 0.000000 14 H 1.089378 4.305180 2.457864 0.000000 15 S 4.992489 5.301971 6.196295 5.828785 0.000000 16 O 5.997732 6.558266 7.431071 6.785262 1.411469 17 O 5.058047 4.443633 5.785731 5.997941 1.411918 18 H 4.920186 3.714595 5.561264 6.004271 3.373612 19 H 4.047365 5.615170 5.940632 4.768103 3.298468 16 17 18 19 16 O 0.000000 17 O 2.605922 0.000000 18 H 4.054509 2.715898 0.000000 19 H 3.313941 4.113134 3.727985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7332853 0.6140523 0.5487875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6241066433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.115638713578E-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=1.90D-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 0.000295337 0.000201121 0.000401610 2 6 0.000221596 0.000102766 0.000216905 3 6 0.000379115 0.000072749 0.000266683 4 6 0.000576254 0.000129176 0.000436343 5 1 -0.000013794 0.000009442 -0.000005070 6 1 0.000035221 0.000022494 0.000039885 7 6 -0.000018562 0.000039282 -0.000001573 8 6 0.000364853 -0.000058967 0.000165631 9 1 0.000061240 0.000004053 0.000046482 10 6 0.000131116 -0.000106334 -0.000025080 11 6 -0.000063677 -0.000066087 -0.000143330 12 1 0.000044041 -0.000012322 0.000022149 13 1 0.000007492 -0.000016329 -0.000007930 14 1 -0.000026252 -0.000003842 -0.000024386 15 16 -0.001138326 0.000057545 -0.000830846 16 8 0.000074934 -0.000560355 -0.000157159 17 8 -0.000999869 0.000147656 -0.000482098 18 1 0.000052104 0.000017761 0.000044602 19 1 0.000017179 0.000020189 0.000037183 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138326 RMS 0.000295807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007537691 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.19315 # 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 -0.382214 -1.004005 1.419996 2 6 0 0.718700 -0.578508 0.774662 3 6 0 1.077729 0.859085 0.657155 4 6 0 0.310753 1.843501 1.156794 5 1 0 1.344634 -2.600345 0.221891 6 1 0 -1.056782 -0.354008 1.958290 7 6 0 1.622943 -1.550159 0.136106 8 6 0 2.320189 1.187845 -0.061103 9 1 0 0.551218 2.892579 1.055670 10 6 0 3.104044 0.239427 -0.609130 11 6 0 2.744221 -1.169360 -0.506319 12 1 0 2.572407 2.246626 -0.131703 13 1 0 4.021197 0.484779 -1.141296 14 1 0 3.417026 -1.891310 -0.967646 15 16 0 -2.142412 -0.137955 -0.756257 16 8 0 -3.233385 -0.831717 -0.190668 17 8 0 -1.727431 1.210783 -0.788043 18 1 0 -0.620410 1.677795 1.679908 19 1 0 -0.655415 -2.045644 1.507727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345182 0.000000 3 C 2.486858 1.486399 0.000000 4 C 2.942409 2.485674 1.344235 0.000000 5 H 2.639273 2.187504 3.496906 4.657331 0.000000 6 H 1.080416 2.145626 2.778611 2.709537 3.718590 7 C 2.442808 1.472927 2.524520 3.778965 1.089820 8 C 3.781646 2.526514 1.472306 2.439466 3.922012 9 H 4.023356 3.486468 2.138019 1.081024 5.612211 10 C 4.221074 2.876415 2.468483 3.673421 3.442445 11 C 3.675953 2.468351 2.871490 4.214861 2.129989 12 H 4.658772 3.498444 2.186694 2.633974 5.012543 13 H 5.307233 3.963327 3.469659 4.571077 4.305841 14 H 4.574098 3.469878 3.959415 5.301981 2.492497 15 S 2.929918 3.274716 3.655288 3.688354 4.379455 16 O 3.279192 4.076144 4.707793 4.640405 4.925089 17 O 3.404458 3.409863 3.175092 2.887372 4.998225 18 H 2.704874 2.775534 2.144758 1.080819 4.928458 19 H 1.080439 2.139641 3.487794 4.022696 2.441570 6 7 8 9 10 6 H 0.000000 7 C 3.454281 0.000000 8 C 4.226014 2.832262 0.000000 9 H 3.733726 4.661771 2.698621 0.000000 10 C 4.925067 2.439601 1.346945 4.040754 0.000000 11 C 4.602903 1.347213 2.436070 4.873235 1.457643 12 H 4.929744 3.922853 1.090695 2.431525 2.130592 13 H 6.008067 3.394753 2.134138 4.760768 1.088379 14 H 5.562316 2.133867 3.392060 5.932307 2.183239 15 S 2.931559 4.119288 4.706994 4.441043 5.262069 16 O 3.095776 4.920047 5.910804 5.454077 6.440921 17 O 3.231205 4.438678 4.112444 3.379342 4.931399 18 H 2.096698 4.223227 3.452288 1.799468 4.602191 19 H 1.796033 2.705137 4.665930 5.103564 4.882229 11 12 13 14 15 11 C 0.000000 12 H 3.440759 0.000000 13 H 2.184042 2.494469 0.000000 14 H 1.089358 4.305194 2.457840 0.000000 15 S 5.000545 5.320321 6.206942 5.833206 0.000000 16 O 5.995449 6.571674 7.434098 6.778968 1.411176 17 O 5.073473 4.471282 5.805050 6.010049 1.411494 18 H 4.920023 3.714779 5.561205 6.004078 3.398285 19 H 4.047441 5.615171 5.940628 4.768236 3.313014 16 17 18 19 16 O 0.000000 17 O 2.607021 0.000000 18 H 4.077296 2.744882 0.000000 19 H 3.317242 4.126027 3.727582 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7240396 0.6107665 0.5466684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2806380321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.117056128029E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-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 0.000272963 0.000188297 0.000369042 2 6 0.000205523 0.000095652 0.000200689 3 6 0.000353094 0.000067578 0.000246726 4 6 0.000538711 0.000118318 0.000402873 5 1 -0.000013063 0.000009222 -0.000004546 6 1 0.000033367 0.000020678 0.000037413 7 6 -0.000018954 0.000037266 0.000000125 8 6 0.000338584 -0.000057056 0.000149657 9 1 0.000056975 0.000003549 0.000042272 10 6 0.000122495 -0.000100746 -0.000021155 11 6 -0.000058517 -0.000061969 -0.000127617 12 1 0.000040746 -0.000011841 0.000019801 13 1 0.000006984 -0.000015441 -0.000007034 14 1 -0.000024395 -0.000003409 -0.000021642 15 16 -0.001062236 0.000053893 -0.000776260 16 8 0.000088511 -0.000519556 -0.000149764 17 8 -0.000945680 0.000140048 -0.000435975 18 1 0.000049362 0.000016451 0.000041620 19 1 0.000015530 0.000019065 0.000033775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062236 RMS 0.000275990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008070241 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.46244 # 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 -0.375845 -0.999634 1.428791 2 6 0 0.723327 -0.576228 0.779430 3 6 0 1.085955 0.860642 0.662869 4 6 0 0.323301 1.846357 1.166312 5 1 0 1.341059 -2.598899 0.220504 6 1 0 -1.048224 -0.347904 1.967676 7 6 0 1.622546 -1.549442 0.136064 8 6 0 2.327954 1.186753 -0.057561 9 1 0 0.567021 2.894856 1.067418 10 6 0 3.107142 0.236941 -0.609765 11 6 0 2.742887 -1.170923 -0.509266 12 1 0 2.583709 2.244801 -0.126207 13 1 0 4.023813 0.480394 -1.143656 14 1 0 3.411727 -1.893977 -0.974567 15 16 0 -2.151319 -0.137215 -0.763301 16 8 0 -3.232621 -0.841493 -0.192843 17 8 0 -1.744016 1.213438 -0.795611 18 1 0 -0.607258 1.682251 1.690993 19 1 0 -0.651326 -2.040621 1.516884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345036 0.000000 3 C 2.486791 1.486500 0.000000 4 C 2.942340 2.485682 1.344146 0.000000 5 H 2.639198 2.187508 3.497026 4.657325 0.000000 6 H 1.080390 2.145333 2.778098 2.708882 3.718638 7 C 2.442744 1.472976 2.524670 3.779007 1.089828 8 C 3.781543 2.526556 1.472389 2.439585 3.922046 9 H 4.023262 3.486515 2.137984 1.080986 5.612284 10 C 4.220904 2.876401 2.468561 3.673478 3.442439 11 C 3.675853 2.468405 2.871686 4.214965 2.129977 12 H 4.658685 3.498486 2.186733 2.634162 5.012566 13 H 5.307067 3.963321 3.469745 4.571170 4.305827 14 H 4.574023 3.469937 3.959588 5.302059 2.492544 15 S 2.949804 3.291859 3.675544 3.712372 4.384571 16 O 3.288749 4.082303 4.720128 4.660087 4.917100 17 O 3.423090 3.430953 3.203181 2.919508 5.008402 18 H 2.704590 2.775271 2.144539 1.080814 4.928135 19 H 1.080418 2.139616 3.487810 4.022610 2.441695 6 7 8 9 10 6 H 0.000000 7 C 3.454202 0.000000 8 C 4.225558 2.832288 0.000000 9 H 3.732957 4.661902 2.698903 0.000000 10 C 4.924664 2.439559 1.346924 4.040998 0.000000 11 C 4.602730 1.347179 2.436153 4.873487 1.457691 12 H 4.929240 3.922869 1.090683 2.431942 2.130566 13 H 6.007664 3.394701 2.134123 4.761080 1.088391 14 H 5.562221 2.133864 3.392103 5.932535 2.183269 15 S 2.952871 4.128595 4.723860 4.464791 5.273991 16 O 3.111762 4.917521 5.920480 5.475932 6.444334 17 O 3.249257 4.453680 4.138402 3.411588 4.951951 18 H 2.095837 4.222992 3.452307 1.799496 4.602083 19 H 1.796116 2.705257 4.665933 5.103462 4.882213 11 12 13 14 15 11 C 0.000000 12 H 3.440820 0.000000 13 H 2.184049 2.494441 0.000000 14 H 1.089339 4.305208 2.457819 0.000000 15 S 5.008626 5.338575 6.217585 5.837665 0.000000 16 O 5.992941 6.584781 7.436885 6.772457 1.410902 17 O 5.089152 4.499002 5.824633 6.022437 1.411100 18 H 4.919879 3.714963 5.561161 6.003903 3.423177 19 H 4.047510 5.615162 5.940615 4.768358 3.327489 16 17 18 19 16 O 0.000000 17 O 2.608067 0.000000 18 H 4.100079 2.774023 0.000000 19 H 3.320265 4.138902 3.727202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7149288 0.6075133 0.5445516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9409754512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.118377328022E-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 0.000253806 0.000175460 0.000341433 2 6 0.000191213 0.000088410 0.000186885 3 6 0.000328632 0.000062367 0.000228399 4 6 0.000502563 0.000107924 0.000371277 5 1 -0.000012255 0.000008937 -0.000003938 6 1 0.000031717 0.000018920 0.000035218 7 6 -0.000018484 0.000035064 0.000002437 8 6 0.000313734 -0.000055217 0.000135042 9 1 0.000052887 0.000003083 0.000038373 10 6 0.000113653 -0.000095207 -0.000018472 11 6 -0.000053995 -0.000058147 -0.000113837 12 1 0.000037640 -0.000011360 0.000017680 13 1 0.000006386 -0.000014557 -0.000006347 14 1 -0.000022724 -0.000002990 -0.000019237 15 16 -0.000993287 0.000052140 -0.000727814 16 8 0.000101155 -0.000480803 -0.000143525 17 8 -0.000893473 0.000132881 -0.000393158 18 1 0.000046605 0.000015171 0.000038618 19 1 0.000014227 0.000017926 0.000030966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993287 RMS 0.000257764 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008694081 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 6.73174 # 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 -0.369484 -0.995283 1.437560 2 6 0 0.727957 -0.573963 0.784203 3 6 0 1.094175 0.862160 0.668532 4 6 0 0.335822 1.849170 1.175709 5 1 0 1.337475 -2.597443 0.219213 6 1 0 -1.039553 -0.341865 1.977235 7 6 0 1.622140 -1.548730 0.136087 8 6 0 2.335663 1.185621 -0.054125 9 1 0 0.582727 2.897077 1.078861 10 6 0 3.110226 0.234420 -0.610385 11 6 0 2.741568 -1.172498 -0.512094 12 1 0 2.594906 2.242925 -0.120934 13 1 0 4.026412 0.475966 -1.145996 14 1 0 3.406473 -1.896653 -0.981265 15 16 0 -2.160222 -0.136428 -0.770422 16 8 0 -3.231594 -0.851280 -0.195039 17 8 0 -1.760792 1.216188 -0.802923 18 1 0 -0.594032 1.686682 1.702129 19 1 0 -0.647285 -2.035610 1.525934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344902 0.000000 3 C 2.486723 1.486588 0.000000 4 C 2.942267 2.485683 1.344067 0.000000 5 H 2.639128 2.187509 3.497132 4.657312 0.000000 6 H 1.080369 2.145061 2.777620 2.708271 3.718674 7 C 2.442684 1.473020 2.524804 3.779041 1.089836 8 C 3.781439 2.526588 1.472465 2.439703 3.922075 9 H 4.023162 3.486551 2.137952 1.080949 5.612343 10 C 4.220738 2.876381 2.468633 3.673536 3.442431 11 C 3.675759 2.468453 2.871866 4.215065 2.129967 12 H 4.658595 3.498519 2.186770 2.634348 5.012585 13 H 5.306905 3.963310 3.469823 4.571264 4.305813 14 H 4.573951 3.469990 3.959747 5.302134 2.492591 15 S 2.969774 3.309059 3.695790 3.736344 4.389745 16 O 3.298150 4.088259 4.732220 4.679513 4.908878 17 O 3.441817 3.452170 3.231308 2.951515 5.018745 18 H 2.704321 2.775024 2.144342 1.080810 4.927828 19 H 1.080400 2.139595 3.487820 4.022520 2.441812 6 7 8 9 10 6 H 0.000000 7 C 3.454123 0.000000 8 C 4.225129 2.832309 0.000000 9 H 3.732240 4.662017 2.699170 0.000000 10 C 4.924282 2.439518 1.346907 4.041230 0.000000 11 C 4.602564 1.347149 2.436231 4.873723 1.457734 12 H 4.928767 3.922880 1.090671 2.432342 2.130542 13 H 6.007281 3.394651 2.134110 4.761379 1.088403 14 H 5.562125 2.133862 3.392144 5.932749 2.183297 15 S 2.974512 4.137949 4.740662 4.488404 5.285902 16 O 3.127831 4.914755 5.929854 5.497458 6.447475 17 O 3.267567 4.468864 4.164442 3.443629 4.972701 18 H 2.095035 4.222772 3.452333 1.799523 4.601990 19 H 1.796196 2.705368 4.665929 5.103352 4.882190 11 12 13 14 15 11 C 0.000000 12 H 3.440877 0.000000 13 H 2.184053 2.494415 0.000000 14 H 1.089321 4.305220 2.457801 0.000000 15 S 5.016745 5.356716 6.228204 5.842169 0.000000 16 O 5.990190 6.597553 7.439392 6.765714 1.410644 17 O 5.105061 4.526744 5.844429 6.035081 1.410734 18 H 4.919749 3.715144 5.561129 6.003743 3.448216 19 H 4.047573 5.615144 5.940595 4.768470 3.342024 16 17 18 19 16 O 0.000000 17 O 2.609062 0.000000 18 H 4.122770 2.803209 0.000000 19 H 3.323107 4.151826 3.726840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7059324 0.6042926 0.5424393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6050619900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000487 0.000125 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) = -0.119609372703E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-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 0.000237580 0.000162678 0.000318196 2 6 0.000178465 0.000081085 0.000175151 3 6 0.000305633 0.000057114 0.000211447 4 6 0.000467635 0.000098062 0.000341174 5 1 -0.000011400 0.000008595 -0.000003279 6 1 0.000030257 0.000017218 0.000033281 7 6 -0.000017330 0.000032698 0.000005181 8 6 0.000290290 -0.000053471 0.000121700 9 1 0.000048961 0.000002668 0.000034733 10 6 0.000104769 -0.000089756 -0.000016733 11 6 -0.000050024 -0.000054617 -0.000101754 12 1 0.000034717 -0.000010885 0.000015768 13 1 0.000005733 -0.000013685 -0.000005817 14 1 -0.000021221 -0.000002584 -0.000017123 15 16 -0.000930822 0.000051958 -0.000684635 16 8 0.000112956 -0.000444000 -0.000138448 17 8 -0.000843260 0.000126215 -0.000353136 18 1 0.000043825 0.000013936 0.000035611 19 1 0.000013235 0.000016770 0.000028682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930822 RMS 0.000240972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009416962 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.00103 # 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 -0.363090 -0.990976 1.446364 2 6 0 0.732605 -0.571730 0.789009 3 6 0 1.102374 0.863627 0.674143 4 6 0 0.348278 1.851929 1.184951 5 1 0 1.333914 -2.595992 0.218054 6 1 0 -1.030740 -0.335916 1.987012 7 6 0 1.621743 -1.548034 0.136192 8 6 0 2.343299 1.184449 -0.050796 9 1 0 0.598286 2.899234 1.089961 10 6 0 3.113279 0.231868 -0.611008 11 6 0 2.740264 -1.174087 -0.514813 12 1 0 2.605980 2.241000 -0.115878 13 1 0 4.028967 0.471508 -1.148346 14 1 0 3.401257 -1.899334 -0.987765 15 16 0 -2.169134 -0.135574 -0.777642 16 8 0 -3.230291 -0.861069 -0.197271 17 8 0 -1.777736 1.219037 -0.809956 18 1 0 -0.580792 1.691068 1.713242 19 1 0 -0.643228 -2.030639 1.534967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344779 0.000000 3 C 2.486657 1.486665 0.000000 4 C 2.942191 2.485679 1.343997 0.000000 5 H 2.639061 2.187509 3.497226 4.657292 0.000000 6 H 1.080352 2.144808 2.777176 2.707704 3.718702 7 C 2.442627 1.473060 2.524924 3.779068 1.089845 8 C 3.781336 2.526613 1.472534 2.439817 3.922100 9 H 4.023059 3.486576 2.137921 1.080914 5.612386 10 C 4.220577 2.876357 2.468698 3.673594 3.442423 11 C 3.675670 2.468497 2.872033 4.215159 2.129959 12 H 4.658502 3.498543 2.186805 2.634530 5.012599 13 H 5.306745 3.963294 3.469894 4.571357 4.305800 14 H 4.573883 3.470038 3.959893 5.302202 2.492636 15 S 2.989935 3.326367 3.716026 3.760227 4.395044 16 O 3.307455 4.094022 4.744041 4.698623 4.900451 17 O 3.460688 3.473521 3.259433 2.983311 5.029276 18 H 2.704067 2.774793 2.144163 1.080805 4.927532 19 H 1.080383 2.139576 3.487825 4.022429 2.441921 6 7 8 9 10 6 H 0.000000 7 C 3.454045 0.000000 8 C 4.224726 2.832326 0.000000 9 H 3.731571 4.662117 2.699424 0.000000 10 C 4.923919 2.439476 1.346891 4.041451 0.000000 11 C 4.602404 1.347121 2.436305 4.873942 1.457774 12 H 4.928323 3.922887 1.090659 2.432726 2.130520 13 H 6.006916 3.394602 2.134098 4.761664 1.088414 14 H 5.562029 2.133861 3.392183 5.932946 2.183324 15 S 2.996564 4.147395 4.757397 4.511831 5.297798 16 O 3.144027 4.911757 5.938898 5.518591 6.450316 17 O 3.286170 4.484232 4.190520 3.475374 4.993607 18 H 2.094295 4.222562 3.452362 1.799547 4.601908 19 H 1.796273 2.705471 4.665917 5.103238 4.882161 11 12 13 14 15 11 C 0.000000 12 H 3.440930 0.000000 13 H 2.184057 2.494390 0.000000 14 H 1.089302 4.305231 2.457784 0.000000 15 S 5.024915 5.374732 6.238784 5.846730 0.000000 16 O 5.987181 6.609956 7.441582 6.758721 1.410400 17 O 5.121179 4.554461 5.864393 6.047960 1.410393 18 H 4.919629 3.715322 5.561105 6.003594 3.473321 19 H 4.047629 5.615117 5.940566 4.768572 3.356758 16 17 18 19 16 O 0.000000 17 O 2.610008 0.000000 18 H 4.145276 2.832317 0.000000 19 H 3.325874 4.164873 3.726498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6970310 0.6011045 0.5403335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2728304281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.120758716492E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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 0.000224013 0.000150034 0.000298789 2 6 0.000167102 0.000073703 0.000165198 3 6 0.000284001 0.000051839 0.000195629 4 6 0.000433855 0.000088791 0.000312357 5 1 -0.000010521 0.000008206 -0.000002602 6 1 0.000028991 0.000015576 0.000031598 7 6 -0.000015662 0.000030207 0.000008169 8 6 0.000268232 -0.000051826 0.000109524 9 1 0.000045177 0.000002315 0.000031297 10 6 0.000096028 -0.000084450 -0.000015648 11 6 -0.000046506 -0.000051373 -0.000091125 12 1 0.000031976 -0.000010421 0.000014048 13 1 0.000005052 -0.000012831 -0.000005402 14 1 -0.000019872 -0.000002190 -0.000015265 15 16 -0.000874284 0.000053027 -0.000645962 16 8 0.000124001 -0.000409062 -0.000134516 17 8 -0.000795132 0.000120098 -0.000315577 18 1 0.000041034 0.000012757 0.000032634 19 1 0.000012517 0.000015600 0.000026855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874284 RMS 0.000225500 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010251862 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.27032 # 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 -0.356619 -0.986740 1.455270 2 6 0 0.737286 -0.569546 0.793876 3 6 0 1.110540 0.865034 0.679697 4 6 0 0.360628 1.854622 1.193998 5 1 0 1.330407 -2.594558 0.217052 6 1 0 -1.021748 -0.330086 1.997059 7 6 0 1.621370 -1.547364 0.136398 8 6 0 2.350851 1.183233 -0.047575 9 1 0 0.613641 2.901320 1.100669 10 6 0 3.116286 0.229289 -0.611647 11 6 0 2.738970 -1.175690 -0.517432 12 1 0 2.616910 2.239025 -0.111037 13 1 0 4.031456 0.467029 -1.150729 14 1 0 3.396073 -1.902017 -0.994092 15 16 0 -2.178066 -0.134631 -0.784985 16 8 0 -3.228698 -0.870852 -0.199551 17 8 0 -1.794828 1.221995 -0.816680 18 1 0 -0.567598 1.695392 1.724253 19 1 0 -0.639090 -2.025739 1.544079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344664 0.000000 3 C 2.486591 1.486733 0.000000 4 C 2.942116 2.485671 1.343934 0.000000 5 H 2.638999 2.187508 3.497307 4.657263 0.000000 6 H 1.080337 2.144573 2.776762 2.707180 3.718722 7 C 2.442573 1.473095 2.525032 3.779087 1.089852 8 C 3.781233 2.526631 1.472598 2.439928 3.922121 9 H 4.022955 3.486592 2.137893 1.080880 5.612416 10 C 4.220419 2.876329 2.468756 3.673651 3.442414 11 C 3.675585 2.468537 2.872187 4.215245 2.129953 12 H 4.658406 3.498560 2.186838 2.634708 5.012609 13 H 5.306588 3.963273 3.469959 4.571448 4.305787 14 H 4.573817 3.470081 3.960026 5.302264 2.492681 15 S 3.010399 3.343835 3.736248 3.783976 4.400534 16 O 3.316730 4.099599 4.755561 4.717356 4.891847 17 O 3.479758 3.495012 3.287510 3.014803 5.040017 18 H 2.703830 2.774575 2.144000 1.080800 4.927245 19 H 1.080368 2.139559 3.487826 4.022338 2.442022 6 7 8 9 10 6 H 0.000000 7 C 3.453968 0.000000 8 C 4.224344 2.832340 0.000000 9 H 3.730951 4.662202 2.699664 0.000000 10 C 4.923573 2.439434 1.346877 4.041659 0.000000 11 C 4.602250 1.347095 2.436375 4.874145 1.457810 12 H 4.927903 3.922890 1.090647 2.433095 2.130499 13 H 6.006566 3.394553 2.134088 4.761935 1.088424 14 H 5.561933 2.133860 3.392219 5.933127 2.183348 15 S 3.019113 4.156979 4.774058 4.535011 5.309675 16 O 3.160403 4.908532 5.947581 5.539262 6.452825 17 O 3.305107 4.499790 4.216595 3.506720 5.014633 18 H 2.093618 4.222360 3.452394 1.799568 4.601835 19 H 1.796346 2.705566 4.665899 5.103123 4.882126 11 12 13 14 15 11 C 0.000000 12 H 3.440978 0.000000 13 H 2.184059 2.494367 0.000000 14 H 1.089284 4.305242 2.457768 0.000000 15 S 5.033153 5.392610 6.249314 5.851359 0.000000 16 O 5.983898 6.621955 7.443420 6.751458 1.410170 17 O 5.137486 4.582108 5.884483 6.061054 1.410075 18 H 4.919517 3.715497 5.561087 6.003452 3.498409 19 H 4.047678 5.615083 5.940529 4.768664 3.371836 16 17 18 19 16 O 0.000000 17 O 2.610907 0.000000 18 H 4.167503 2.861213 0.000000 19 H 3.328676 4.178120 3.726176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882065 0.5979492 0.5382361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9442150216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.121831408068E-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=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-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=5.45D-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 0.000212872 0.000137618 0.000282718 2 6 0.000156938 0.000066303 0.000156774 3 6 0.000263689 0.000046579 0.000180804 4 6 0.000401206 0.000080149 0.000284689 5 1 -0.000009639 0.000007778 -0.000001931 6 1 0.000027914 0.000013993 0.000030150 7 6 -0.000013628 0.000027620 0.000011250 8 6 0.000247539 -0.000050279 0.000098434 9 1 0.000041537 0.000002030 0.000028050 10 6 0.000087575 -0.000079345 -0.000015010 11 6 -0.000043362 -0.000048412 -0.000081758 12 1 0.000029411 -0.000009967 0.000012502 13 1 0.000004375 -0.000012004 -0.000005064 14 1 -0.000018659 -0.000001813 -0.000013624 15 16 -0.000823194 0.000055090 -0.000611121 16 8 0.000134363 -0.000375946 -0.000131699 17 8 -0.000749222 0.000114543 -0.000280307 18 1 0.000038244 0.000011645 0.000029719 19 1 0.000012039 0.000014417 0.000025423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823194 RMS 0.000211265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011208038 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.53961 # 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 -0.350026 -0.982604 1.464342 2 6 0 0.742014 -0.567426 0.798827 3 6 0 1.118655 0.866371 0.685187 4 6 0 0.372826 1.857239 1.202804 5 1 0 1.326982 -2.593155 0.216231 6 1 0 -1.012540 -0.324403 2.007432 7 6 0 1.621036 -1.546730 0.136717 8 6 0 2.358302 1.181974 -0.044464 9 1 0 0.628731 2.903329 1.110930 10 6 0 3.119234 0.226684 -0.612311 11 6 0 2.737686 -1.177309 -0.519958 12 1 0 2.627677 2.237002 -0.106408 13 1 0 4.033861 0.462539 -1.153160 14 1 0 3.390920 -1.904696 -1.000266 15 16 0 -2.187030 -0.133578 -0.792470 16 8 0 -3.226800 -0.880618 -0.201897 17 8 0 -1.812047 1.225070 -0.823064 18 1 0 -0.554515 1.699634 1.735079 19 1 0 -0.634799 -2.020942 1.553364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344558 0.000000 3 C 2.486527 1.486791 0.000000 4 C 2.942045 2.485659 1.343877 0.000000 5 H 2.638941 2.187506 3.497377 4.657225 0.000000 6 H 1.080325 2.144353 2.776377 2.706700 3.718737 7 C 2.442521 1.473127 2.525127 3.779097 1.089860 8 C 3.781129 2.526643 1.472658 2.440036 3.922140 9 H 4.022852 3.486601 2.137868 1.080848 5.612431 10 C 4.220264 2.876299 2.468809 3.673705 3.442404 11 C 3.675503 2.468574 2.872328 4.215324 2.129948 12 H 4.658308 3.498570 2.186869 2.634882 5.012616 13 H 5.306432 3.963248 3.470018 4.571534 4.305775 14 H 4.573753 3.470119 3.960146 5.302316 2.492725 15 S 3.031275 3.361510 3.756450 3.807536 4.406277 16 O 3.326046 4.105000 4.766746 4.735647 4.883088 17 O 3.499080 3.516647 3.315494 3.045891 5.050988 18 H 2.703612 2.774369 2.143851 1.080795 4.926964 19 H 1.080354 2.139544 3.487823 4.022249 2.442117 6 7 8 9 10 6 H 0.000000 7 C 3.453894 0.000000 8 C 4.223982 2.832351 0.000000 9 H 3.730380 4.662273 2.699891 0.000000 10 C 4.923242 2.439393 1.346865 4.041855 0.000000 11 C 4.602102 1.347071 2.436441 4.874330 1.457843 12 H 4.927503 3.922890 1.090635 2.433451 2.130480 13 H 6.006229 3.394506 2.134078 4.762191 1.088433 14 H 5.561837 2.133860 3.392254 5.933291 2.183370 15 S 3.042251 4.166744 4.790640 4.557877 5.321530 16 O 3.177021 4.905087 5.955874 5.559396 6.454975 17 O 3.324423 4.515542 4.242627 3.537553 5.035744 18 H 2.093010 4.222164 3.452427 1.799587 4.601767 19 H 1.796416 2.705653 4.665874 5.103009 4.882083 11 12 13 14 15 11 C 0.000000 12 H 3.441024 0.000000 13 H 2.184060 2.494346 0.000000 14 H 1.089267 4.305251 2.457754 0.000000 15 S 5.041474 5.410335 6.259787 5.856070 0.000000 16 O 5.980324 6.633518 7.444875 6.743911 1.409952 17 O 5.153966 4.609636 5.904664 6.074348 1.409778 18 H 4.919409 3.715667 5.561072 6.003313 3.523390 19 H 4.047720 5.615040 5.940483 4.768747 3.387403 16 17 18 19 16 O 0.000000 17 O 2.611761 0.000000 18 H 4.189354 2.889757 0.000000 19 H 3.331629 4.191649 3.725876 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6794432 0.5948270 0.5361488 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6191656654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.122833238764E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-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=9.47D-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 0.000203927 0.000125516 0.000269523 2 6 0.000147816 0.000058944 0.000149668 3 6 0.000244638 0.000041364 0.000166848 4 6 0.000369739 0.000072165 0.000258161 5 1 -0.000008776 0.000007324 -0.000001286 6 1 0.000027018 0.000012474 0.000028908 7 6 -0.000011342 0.000024971 0.000014293 8 6 0.000228198 -0.000048831 0.000088341 9 1 0.000038043 0.000001815 0.000024974 10 6 0.000079539 -0.000074482 -0.000014640 11 6 -0.000040529 -0.000045742 -0.000073467 12 1 0.000027020 -0.000009524 0.000011119 13 1 0.000003725 -0.000011211 -0.000004773 14 1 -0.000017564 -0.000001454 -0.000012174 15 16 -0.000777108 0.000057911 -0.000579514 16 8 0.000144106 -0.000344616 -0.000129947 17 8 -0.000705700 0.000109538 -0.000247265 18 1 0.000035479 0.000010607 0.000026899 19 1 0.000011772 0.000013232 0.000024332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777108 RMS 0.000198205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012297912 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26929 NET REACTION COORDINATE UP TO THIS POINT = 7.80890 # 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 -0.343265 -0.978596 1.473645 2 6 0 0.746804 -0.565390 0.803886 3 6 0 1.126702 0.867629 0.690602 4 6 0 0.384824 1.859769 1.211320 5 1 0 1.323663 -2.591799 0.215609 6 1 0 -1.003072 -0.318898 2.018192 7 6 0 1.620756 -1.546144 0.137163 8 6 0 2.365639 1.180668 -0.041464 9 1 0 0.643489 2.905254 1.120679 10 6 0 3.122113 0.224058 -0.613008 11 6 0 2.736412 -1.178946 -0.522398 12 1 0 2.638260 2.234931 -0.101987 13 1 0 4.036169 0.458047 -1.155647 14 1 0 3.385794 -1.907370 -1.006304 15 16 0 -2.196034 -0.132392 -0.800112 16 8 0 -3.224583 -0.890357 -0.204327 17 8 0 -1.829372 1.228273 -0.829079 18 1 0 -0.541609 1.703781 1.745640 19 1 0 -0.630284 -2.016280 1.562917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344458 0.000000 3 C 2.486465 1.486842 0.000000 4 C 2.941979 2.485644 1.343827 0.000000 5 H 2.638888 2.187503 3.497436 4.657179 0.000000 6 H 1.080315 2.144147 2.776019 2.706268 3.718748 7 C 2.442473 1.473157 2.525210 3.779098 1.089868 8 C 3.781023 2.526650 1.472712 2.440138 3.922156 9 H 4.022756 3.486603 2.137844 1.080816 5.612431 10 C 4.220111 2.876266 2.468856 3.673755 3.442394 11 C 3.675424 2.468607 2.872457 4.215392 2.129945 12 H 4.658204 3.498573 2.186898 2.635052 5.012620 13 H 5.306276 3.963220 3.470071 4.571616 4.305762 14 H 4.573691 3.470153 3.960254 5.302359 2.492769 15 S 3.052669 3.379437 3.776618 3.830847 4.412328 16 O 3.335472 4.110233 4.777562 4.753427 4.874197 17 O 3.518710 3.538430 3.343332 3.076472 5.062208 18 H 2.703417 2.774174 2.143715 1.080790 4.926686 19 H 1.080341 2.139529 3.487817 4.022166 2.442206 6 7 8 9 10 6 H 0.000000 7 C 3.453822 0.000000 8 C 4.223636 2.832360 0.000000 9 H 3.729859 4.662328 2.700107 0.000000 10 C 4.922923 2.439353 1.346854 4.042037 0.000000 11 C 4.601959 1.347050 2.436503 4.874497 1.457873 12 H 4.927120 3.922886 1.090622 2.433795 2.130462 13 H 6.005902 3.394460 2.134070 4.762432 1.088442 14 H 5.561742 2.133860 3.392287 5.933434 2.183390 15 S 3.066069 4.176729 4.807134 4.580352 5.333362 16 O 3.193942 4.901427 5.963745 5.578915 6.456740 17 O 3.344168 4.531490 4.268574 3.567754 5.056910 18 H 2.092477 4.221970 3.452460 1.799603 4.601701 19 H 1.796484 2.705732 4.665841 5.102898 4.882033 11 12 13 14 15 11 C 0.000000 12 H 3.441066 0.000000 13 H 2.184060 2.494326 0.000000 14 H 1.089249 4.305259 2.457741 0.000000 15 S 5.049894 5.427891 6.270198 5.860876 0.000000 16 O 5.976447 6.644609 7.445920 6.736065 1.409746 17 O 5.170604 4.636999 5.924902 6.087826 1.409499 18 H 4.919302 3.715833 5.561058 6.003174 3.548169 19 H 4.047754 5.614988 5.940427 4.768820 3.403603 16 17 18 19 16 O 0.000000 17 O 2.612570 0.000000 18 H 4.210733 2.917810 0.000000 19 H 3.334853 4.205542 3.725601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6707280 0.5917388 0.5340734 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2976631910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.123769835330E-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 0.000196938 0.000113833 0.000258762 2 6 0.000139605 0.000051674 0.000143686 3 6 0.000226827 0.000036225 0.000153707 4 6 0.000339528 0.000064851 0.000232805 5 1 -0.000007941 0.000006853 -0.000000678 6 1 0.000026298 0.000011021 0.000027849 7 6 -0.000008931 0.000022299 0.000017230 8 6 0.000210192 -0.000047471 0.000079191 9 1 0.000034703 0.000001664 0.000022066 10 6 0.000072011 -0.000069917 -0.000014417 11 6 -0.000037948 -0.000043344 -0.000066115 12 1 0.000024799 -0.000009091 0.000009880 13 1 0.000003115 -0.000010459 -0.000004518 14 1 -0.000016579 -0.000001118 -0.000010893 15 16 -0.000735598 0.000061299 -0.000550610 16 8 0.000153269 -0.000315056 -0.000129189 17 8 -0.000664728 0.000105038 -0.000216470 18 1 0.000032757 0.000009646 0.000024193 19 1 0.000011682 0.000012053 0.000023520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735598 RMS 0.000186268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013523138 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.07818 # 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 -0.336291 -0.974745 1.483239 2 6 0 0.751668 -0.563453 0.809070 3 6 0 1.134662 0.868799 0.695931 4 6 0 0.396569 1.862202 1.219494 5 1 0 1.320474 -2.590502 0.215197 6 1 0 -0.993304 -0.313602 2.029395 7 6 0 1.620544 -1.545616 0.137744 8 6 0 2.372847 1.179314 -0.038578 9 1 0 0.657845 2.907092 1.129852 10 6 0 3.124914 0.221412 -0.613740 11 6 0 2.735150 -1.180601 -0.524757 12 1 0 2.648640 2.232815 -0.097774 13 1 0 4.038370 0.453562 -1.158192 14 1 0 3.380697 -1.910034 -1.012222 15 16 0 -2.205087 -0.131052 -0.807921 16 8 0 -3.222035 -0.900059 -0.206860 17 8 0 -1.846783 1.231613 -0.834694 18 1 0 -0.528947 1.707815 1.755852 19 1 0 -0.625476 -2.011788 1.572824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344366 0.000000 3 C 2.486404 1.486886 0.000000 4 C 2.941923 2.485628 1.343781 0.000000 5 H 2.638839 2.187499 3.497484 4.657122 0.000000 6 H 1.080306 2.143956 2.775687 2.705885 3.718757 7 C 2.442428 1.473183 2.525283 3.779090 1.089875 8 C 3.780916 2.526651 1.472762 2.440237 3.922169 9 H 4.022667 3.486601 2.137822 1.080785 5.612416 10 C 4.219959 2.876230 2.468897 3.673799 3.442384 11 C 3.675347 2.468637 2.872574 4.215450 2.129944 12 H 4.658096 3.498569 2.186925 2.635218 5.012620 13 H 5.306117 3.963187 3.470118 4.571692 4.305751 14 H 4.573630 3.470184 3.960350 5.302389 2.492812 15 S 3.074675 3.397651 3.796734 3.853841 4.418738 16 O 3.345075 4.115304 4.787973 4.770625 4.865194 17 O 3.538702 3.560362 3.370973 3.106439 5.073692 18 H 2.703250 2.773992 2.143589 1.080785 4.926409 19 H 1.080329 2.139514 3.487808 4.022091 2.442290 6 7 8 9 10 6 H 0.000000 7 C 3.453752 0.000000 8 C 4.223303 2.832366 0.000000 9 H 3.729389 4.662368 2.700310 0.000000 10 C 4.922613 2.439313 1.346845 4.042204 0.000000 11 C 4.601820 1.347030 2.436562 4.874645 1.457902 12 H 4.926748 3.922880 1.090610 2.434128 2.130445 13 H 6.005581 3.394414 2.134062 4.762657 1.088450 14 H 5.561646 2.133860 3.392317 5.933557 2.183409 15 S 3.090648 4.186970 4.823528 4.602354 5.345170 16 O 3.211231 4.897556 5.971165 5.597737 6.458096 17 O 3.364391 4.547636 4.294393 3.597198 5.078100 18 H 2.092028 4.221777 3.452492 1.799616 4.601637 19 H 1.796549 2.705804 4.665800 5.102795 4.881974 11 12 13 14 15 11 C 0.000000 12 H 3.441106 0.000000 13 H 2.184059 2.494309 0.000000 14 H 1.089231 4.305266 2.457728 0.000000 15 S 5.058426 5.445258 6.280543 5.865790 0.000000 16 O 5.972253 6.655195 7.446529 6.727906 1.409549 17 O 5.187384 4.664149 5.945170 6.101476 1.409239 18 H 4.919193 3.715995 5.561042 6.003031 3.572647 19 H 4.047780 5.614925 5.940359 4.768882 3.420568 16 17 18 19 16 O 0.000000 17 O 2.613335 0.000000 18 H 4.231544 2.945232 0.000000 19 H 3.338463 4.219880 3.725354 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6620511 0.5886859 0.5320119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9797332600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.124646694435E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-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 0.000191671 0.000102671 0.000249995 2 6 0.000132139 0.000044558 0.000138676 3 6 0.000210220 0.000031218 0.000141349 4 6 0.000310684 0.000058195 0.000208686 5 1 -0.000007146 0.000006373 -0.000000120 6 1 0.000025739 0.000009639 0.000026937 7 6 -0.000006473 0.000019637 0.000019981 8 6 0.000193504 -0.000046196 0.000070925 9 1 0.000031526 0.000001573 0.000019325 10 6 0.000065050 -0.000065668 -0.000014262 11 6 -0.000035593 -0.000041229 -0.000059571 12 1 0.000022746 -0.000008671 0.000008777 13 1 0.000002557 -0.000009751 -0.000004283 14 1 -0.000015686 -0.000000807 -0.000009753 15 16 -0.000698227 0.000065075 -0.000523941 16 8 0.000161887 -0.000287240 -0.000129326 17 8 -0.000626445 0.000100968 -0.000187964 18 1 0.000030102 0.000008763 0.000021631 19 1 0.000011744 0.000010893 0.000022939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698227 RMS 0.000175406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014890316 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.34747 # 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 -0.329065 -0.971078 1.493174 2 6 0 0.756616 -0.561633 0.814397 3 6 0 1.142513 0.869870 0.701159 4 6 0 0.408011 1.864529 1.227275 5 1 0 1.317433 -2.589280 0.215007 6 1 0 -0.983196 -0.308547 2.041092 7 6 0 1.620409 -1.545158 0.138467 8 6 0 2.379911 1.177911 -0.035808 9 1 0 0.671729 2.908839 1.138383 10 6 0 3.127630 0.218750 -0.614508 11 6 0 2.733901 -1.182278 -0.527036 12 1 0 2.658796 2.230653 -0.093766 13 1 0 4.040457 0.449092 -1.160794 14 1 0 3.375630 -1.912685 -1.018030 15 16 0 -2.214191 -0.129538 -0.815901 16 8 0 -3.219142 -0.909711 -0.209513 17 8 0 -1.864259 1.235101 -0.839887 18 1 0 -0.516596 1.711723 1.765639 19 1 0 -0.620309 -2.007498 1.583165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344279 0.000000 3 C 2.486347 1.486923 0.000000 4 C 2.941879 2.485610 1.343740 0.000000 5 H 2.638796 2.187495 3.497522 4.657054 0.000000 6 H 1.080300 2.143776 2.775378 2.705553 3.718766 7 C 2.442386 1.473207 2.525344 3.779071 1.089882 8 C 3.780805 2.526647 1.472808 2.440330 3.922179 9 H 4.022589 3.486595 2.137801 1.080755 5.612385 10 C 4.219805 2.876191 2.468932 3.673837 3.442373 11 C 3.675271 2.468663 2.872680 4.215496 2.129944 12 H 4.657979 3.498558 2.186950 2.635380 5.012618 13 H 5.305955 3.963150 3.470160 4.571762 4.305739 14 H 4.573569 3.470211 3.960434 5.302405 2.492856 15 S 3.097372 3.416178 3.816772 3.876444 4.425547 16 O 3.354915 4.120219 4.797944 4.787172 4.856098 17 O 3.559103 3.582442 3.398366 3.135690 5.085455 18 H 2.703115 2.773821 2.143473 1.080780 4.926129 19 H 1.080318 2.139498 3.487796 4.022026 2.442370 6 7 8 9 10 6 H 0.000000 7 C 3.453685 0.000000 8 C 4.222979 2.832369 0.000000 9 H 3.728972 4.662393 2.700503 0.000000 10 C 4.922310 2.439273 1.346837 4.042357 0.000000 11 C 4.601684 1.347012 2.436618 4.874773 1.457928 12 H 4.926384 3.922872 1.090597 2.434453 2.130430 13 H 6.005263 3.394370 2.134054 4.762867 1.088458 14 H 5.561550 2.133861 3.392345 5.933657 2.183426 15 S 3.116055 4.197493 4.839808 4.623797 5.356950 16 O 3.228944 4.893479 5.978105 5.615784 6.459022 17 O 3.385138 4.563981 4.320045 3.625767 5.099286 18 H 2.091670 4.221582 3.452523 1.799626 4.601571 19 H 1.796612 2.705869 4.665749 5.102701 4.881904 11 12 13 14 15 11 C 0.000000 12 H 3.441142 0.000000 13 H 2.184057 2.494293 0.000000 14 H 1.089213 4.305272 2.457716 0.000000 15 S 5.067082 5.462415 6.290818 5.870823 0.000000 16 O 5.967733 6.665241 7.446682 6.719425 1.409363 17 O 5.204293 4.691038 5.965439 6.115286 1.408996 18 H 4.919079 3.716153 5.561024 6.002881 3.596724 19 H 4.047797 5.614850 5.940277 4.768934 3.438416 16 17 18 19 16 O 0.000000 17 O 2.614058 0.000000 18 H 4.251694 2.971890 0.000000 19 H 3.342568 4.234741 3.725139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6534065 0.5856701 0.5299665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6654587707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.125469160350E-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 0.000187861 0.000092124 0.000242770 2 6 0.000125300 0.000037658 0.000134488 3 6 0.000194786 0.000026377 0.000129781 4 6 0.000283311 0.000052176 0.000185872 5 1 -0.000006401 0.000005894 0.000000386 6 1 0.000025324 0.000008335 0.000026144 7 6 -0.000004048 0.000017021 0.000022521 8 6 0.000178081 -0.000044992 0.000063458 9 1 0.000028525 0.000001521 0.000016758 10 6 0.000058699 -0.000061771 -0.000014100 11 6 -0.000033435 -0.000039369 -0.000053727 12 1 0.000020852 -0.000008260 0.000007794 13 1 0.000002060 -0.000009094 -0.000004063 14 1 -0.000014879 -0.000000525 -0.000008742 15 16 -0.000664459 0.000069056 -0.000499035 16 8 0.000169937 -0.000261160 -0.000130264 17 8 -0.000590975 0.000097278 -0.000161803 18 1 0.000027540 0.000007960 0.000019229 19 1 0.000011920 0.000009771 0.000022532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664459 RMS 0.000165554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016395012 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 8.61674 # 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 -0.321554 -0.967621 1.503491 2 6 0 0.761654 -0.559945 0.819874 3 6 0 1.150235 0.870836 0.706272 4 6 0 0.419099 1.866743 1.234616 5 1 0 1.314557 -2.588144 0.215041 6 1 0 -0.972716 -0.303760 2.053321 7 6 0 1.620361 -1.544778 0.139337 8 6 0 2.386816 1.176457 -0.033154 9 1 0 0.685074 2.910491 1.146212 10 6 0 3.130255 0.216072 -0.615312 11 6 0 2.732668 -1.183978 -0.529237 12 1 0 2.668706 2.228447 -0.089963 13 1 0 4.042428 0.444643 -1.163444 14 1 0 3.370597 -1.915323 -1.023735 15 16 0 -2.223345 -0.127835 -0.824047 16 8 0 -3.215897 -0.919300 -0.212307 17 8 0 -1.881781 1.238744 -0.844638 18 1 0 -0.504618 1.715493 1.774931 19 1 0 -0.614729 -2.003439 1.594001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344198 0.000000 3 C 2.486291 1.486955 0.000000 4 C 2.941849 2.485592 1.343703 0.000000 5 H 2.638761 2.187491 3.497549 4.656972 0.000000 6 H 1.080294 2.143609 2.775092 2.705274 3.718777 7 C 2.442347 1.473230 2.525396 3.779039 1.089889 8 C 3.780689 2.526638 1.472850 2.440419 3.922188 9 H 4.022523 3.486587 2.137783 1.080725 5.612336 10 C 4.219648 2.876149 2.468963 3.673869 3.442363 11 C 3.675196 2.468687 2.872775 4.215528 2.129946 12 H 4.657854 3.498540 2.186973 2.635540 5.012614 13 H 5.305786 3.963109 3.470196 4.571824 4.305728 14 H 4.573509 3.470234 3.960506 5.302405 2.492900 15 S 3.120815 3.435028 3.836700 3.898583 4.432785 16 O 3.365044 4.124978 4.807441 4.803001 4.846925 17 O 3.579953 3.604668 3.425463 3.164132 5.097506 18 H 2.703016 2.773661 2.143366 1.080774 4.925845 19 H 1.080307 2.139480 3.487781 4.021973 2.442449 6 7 8 9 10 6 H 0.000000 7 C 3.453622 0.000000 8 C 4.222662 2.832371 0.000000 9 H 3.728608 4.662401 2.700686 0.000000 10 C 4.922011 2.439235 1.346829 4.042496 0.000000 11 C 4.601550 1.346995 2.436671 4.874879 1.457952 12 H 4.926022 3.922861 1.090584 2.434771 2.130416 13 H 6.004944 3.394325 2.134048 4.763061 1.088464 14 H 5.561454 2.133862 3.392370 5.933733 2.183441 15 S 3.142335 4.208315 4.855952 4.644593 5.368694 16 O 3.247125 4.889199 5.984537 5.632978 6.459499 17 O 3.406448 4.580524 4.345492 3.653350 5.120444 18 H 2.091411 4.221383 3.452553 1.799632 4.601503 19 H 1.796674 2.705927 4.665688 5.102618 4.881823 11 12 13 14 15 11 C 0.000000 12 H 3.441177 0.000000 13 H 2.184055 2.494280 0.000000 14 H 1.089195 4.305277 2.457705 0.000000 15 S 5.075866 5.479335 6.301019 5.875983 0.000000 16 O 5.962879 6.674717 7.446361 6.710617 1.409185 17 O 5.221321 4.717625 5.985690 6.129248 1.408768 18 H 4.918958 3.716308 5.561002 6.002720 3.620300 19 H 4.047805 5.614761 5.940179 4.768975 3.457238 16 17 18 19 16 O 0.000000 17 O 2.614740 0.000000 18 H 4.271099 2.997667 0.000000 19 H 3.347265 4.250192 3.724959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6447928 0.5826938 0.5279395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3549775242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.126242351942E-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 0.000185201 0.000082297 0.000236660 2 6 0.000118948 0.000031043 0.000130974 3 6 0.000180457 0.000021763 0.000118979 4 6 0.000257517 0.000046755 0.000164449 5 1 -0.000005708 0.000005423 0.000000841 6 1 0.000025030 0.000007108 0.000025405 7 6 -0.000001725 0.000014485 0.000024829 8 6 0.000163908 -0.000043849 0.000056766 9 1 0.000025704 0.000001499 0.000014365 10 6 0.000052953 -0.000058235 -0.000013918 11 6 -0.000031463 -0.000037757 -0.000048495 12 1 0.000019118 -0.000007859 0.000006923 13 1 0.000001626 -0.000008488 -0.000003850 14 1 -0.000014143 -0.000000276 -0.000007842 15 16 -0.000633785 0.000073142 -0.000475411 16 8 0.000177449 -0.000236763 -0.000131902 17 8 -0.000558367 0.000093780 -0.000138013 18 1 0.000025092 0.000007227 0.000016994 19 1 0.000012190 0.000008704 0.000022246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633785 RMS 0.000156635 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018042372 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.88602 # 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 -0.313732 -0.964392 1.514215 2 6 0 0.766787 -0.558401 0.825508 3 6 0 1.157809 0.871691 0.711254 4 6 0 0.429789 1.868837 1.241473 5 1 0 1.311859 -2.587105 0.215302 6 1 0 -0.961841 -0.299261 2.066105 7 6 0 1.620407 -1.544486 0.140356 8 6 0 2.393550 1.174952 -0.030620 9 1 0 0.697819 2.912048 1.153288 10 6 0 3.132786 0.213380 -0.616147 11 6 0 2.731454 -1.185703 -0.531361 12 1 0 2.678356 2.226200 -0.086361 13 1 0 4.044282 0.440222 -1.166133 14 1 0 3.365603 -1.917944 -1.029340 15 16 0 -2.232543 -0.125928 -0.832346 16 8 0 -3.212291 -0.928815 -0.215260 17 8 0 -1.899334 1.242548 -0.848939 18 1 0 -0.493070 1.719115 1.783666 19 1 0 -0.608691 -1.999637 1.605378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344123 0.000000 3 C 2.486238 1.486981 0.000000 4 C 2.941836 2.485574 1.343669 0.000000 5 H 2.638734 2.187486 3.497566 4.656876 0.000000 6 H 1.080290 2.143452 2.774827 2.705051 3.718792 7 C 2.442312 1.473250 2.525437 3.778995 1.089896 8 C 3.780567 2.526624 1.472889 2.440503 3.922194 9 H 4.022473 3.486576 2.137766 1.080697 5.612267 10 C 4.219487 2.876103 2.468987 3.673892 3.442354 11 C 3.675121 2.468708 2.872858 4.215544 2.129949 12 H 4.657716 3.498515 2.186996 2.635699 5.012606 13 H 5.305609 3.963062 3.470227 4.571878 4.305718 14 H 4.573449 3.470255 3.960566 5.302387 2.492945 15 S 3.145028 3.454199 3.856478 3.920182 4.440466 16 O 3.375499 4.129584 4.816432 4.818057 4.837690 17 O 3.601279 3.627036 3.452225 3.191689 5.109854 18 H 2.702957 2.773514 2.143268 1.080767 4.925552 19 H 1.080297 2.139462 3.487764 4.021934 2.442528 6 7 8 9 10 6 H 0.000000 7 C 3.453563 0.000000 8 C 4.222347 2.832371 0.000000 9 H 3.728299 4.662392 2.700860 0.000000 10 C 4.921712 2.439197 1.346822 4.042619 0.000000 11 C 4.601416 1.346980 2.436721 4.874964 1.457974 12 H 4.925658 3.922847 1.090570 2.435086 2.130404 13 H 6.004620 3.394282 2.134041 4.763240 1.088470 14 H 5.561357 2.133863 3.392394 5.933781 2.183455 15 S 3.169502 4.219440 4.871939 4.664661 5.380392 16 O 3.265806 4.884719 5.990441 5.649257 6.459514 17 O 3.428345 4.597264 4.370706 3.679857 5.141557 18 H 2.091258 4.221178 3.452582 1.799634 4.601431 19 H 1.796736 2.705980 4.665614 5.102548 4.881727 11 12 13 14 15 11 C 0.000000 12 H 3.441210 0.000000 13 H 2.184052 2.494269 0.000000 14 H 1.089177 4.305282 2.457695 0.000000 15 S 5.084779 5.495992 6.311138 5.881272 0.000000 16 O 5.957685 6.683596 7.445554 6.701477 1.409017 17 O 5.238459 4.743875 6.005906 6.143355 1.408556 18 H 4.918828 3.716461 5.560975 6.002546 3.643277 19 H 4.047803 5.614655 5.940062 4.769007 3.477093 16 17 18 19 16 O 0.000000 17 O 2.615381 0.000000 18 H 4.289685 3.022466 0.000000 19 H 3.352629 4.266286 3.724818 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6362132 0.5797601 0.5259335 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0484859039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.126971052472E-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 0.000183367 0.000073267 0.000231206 2 6 0.000112950 0.000024795 0.000127971 3 6 0.000167168 0.000017430 0.000108945 4 6 0.000233392 0.000041881 0.000144463 5 1 -0.000005074 0.000004965 0.000001242 6 1 0.000024824 0.000005969 0.000024690 7 6 0.000000448 0.000012056 0.000026884 8 6 0.000150926 -0.000042758 0.000050778 9 1 0.000023074 0.000001484 0.000012151 10 6 0.000047800 -0.000055066 -0.000013682 11 6 -0.000029661 -0.000036371 -0.000043774 12 1 0.000017535 -0.000007471 0.000006152 13 1 0.000001253 -0.000007936 -0.000003648 14 1 -0.000013471 -0.000000060 -0.000007034 15 16 -0.000605583 0.000077157 -0.000452622 16 8 0.000184369 -0.000214015 -0.000134106 17 8 -0.000528604 0.000090397 -0.000116572 18 1 0.000022774 0.000006564 0.000014930 19 1 0.000012514 0.000007712 0.000022025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605583 RMS 0.000148548 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019814757 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.15529 # 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 -0.305588 -0.961406 1.525354 2 6 0 0.772013 -0.557009 0.831296 3 6 0 1.165217 0.872431 0.716092 4 6 0 0.440043 1.870809 1.247815 5 1 0 1.309344 -2.586173 0.215789 6 1 0 -0.950563 -0.295065 2.079446 7 6 0 1.620550 -1.544288 0.141524 8 6 0 2.400105 1.173396 -0.028205 9 1 0 0.709919 2.913510 1.159574 10 6 0 3.135221 0.210676 -0.617008 11 6 0 2.730260 -1.187454 -0.533405 12 1 0 2.687733 2.223913 -0.082958 13 1 0 4.046021 0.435831 -1.168847 14 1 0 3.360652 -1.920550 -1.034846 15 16 0 -2.241771 -0.123810 -0.840774 16 8 0 -3.208319 -0.938243 -0.218390 17 8 0 -1.916910 1.246516 -0.852786 18 1 0 -0.481996 1.722582 1.791796 19 1 0 -0.602168 -1.996106 1.617319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344052 0.000000 3 C 2.486187 1.487003 0.000000 4 C 2.941842 2.485556 1.343638 0.000000 5 H 2.638718 2.187482 3.497572 4.656763 0.000000 6 H 1.080287 2.143306 2.774581 2.704885 3.718813 7 C 2.442283 1.473269 2.525468 3.778937 1.089902 8 C 3.780436 2.526604 1.472925 2.440584 3.922199 9 H 4.022439 3.486563 2.137750 1.080669 5.612178 10 C 4.219320 2.876053 2.469007 3.673906 3.442345 11 C 3.675046 2.468725 2.872931 4.215544 2.129955 12 H 4.657563 3.498481 2.187017 2.635858 5.012597 13 H 5.305421 3.963008 3.470252 4.571924 4.305708 14 H 4.573390 3.470271 3.960614 5.302348 2.492992 15 S 3.170005 3.473669 3.876067 3.941172 4.448592 16 O 3.386299 4.134032 4.824894 4.832295 4.828401 17 O 3.623096 3.649540 3.478623 3.218306 5.122505 18 H 2.702943 2.773380 2.143177 1.080761 4.925247 19 H 1.080288 2.139440 3.487745 4.021911 2.442609 6 7 8 9 10 6 H 0.000000 7 C 3.453508 0.000000 8 C 4.222031 2.832370 0.000000 9 H 3.728044 4.662364 2.701027 0.000000 10 C 4.921409 2.439160 1.346816 4.042728 0.000000 11 C 4.601283 1.346966 2.436769 4.875025 1.457996 12 H 4.925286 3.922832 1.090557 2.435401 2.130394 13 H 6.004288 3.394239 2.134035 4.763404 1.088475 14 H 5.561258 2.133864 3.392415 5.933802 2.183468 15 S 3.197535 4.230862 4.887742 4.683928 5.392031 16 O 3.284995 4.880041 5.995799 5.664572 6.459056 17 O 3.450837 4.614202 4.395668 3.705225 5.162614 18 H 2.091218 4.220964 3.452610 1.799632 4.601354 19 H 1.796798 2.706027 4.665526 5.102493 4.881617 11 12 13 14 15 11 C 0.000000 12 H 3.441241 0.000000 13 H 2.184049 2.494261 0.000000 14 H 1.089159 4.305286 2.457686 0.000000 15 S 5.093811 5.512359 6.321168 5.886687 0.000000 16 O 5.952147 6.691861 7.444252 6.692003 1.408856 17 O 5.255702 4.769767 6.026081 6.157606 1.408358 18 H 4.918685 3.716614 5.560942 6.002355 3.665569 19 H 4.047790 5.614531 5.939924 4.769028 3.498001 16 17 18 19 16 O 0.000000 17 O 2.615983 0.000000 18 H 4.307398 3.046216 0.000000 19 H 3.358708 4.283055 3.724718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6276757 0.5768721 0.5239507 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462213737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.127659581863E-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=4.52D-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 0.000182000 0.000065099 0.000225971 2 6 0.000107183 0.000018985 0.000125295 3 6 0.000154843 0.000013432 0.000099661 4 6 0.000211001 0.000037497 0.000125933 5 1 -0.000004498 0.000004528 0.000001593 6 1 0.000024667 0.000004924 0.000023957 7 6 0.000002417 0.000009759 0.000028685 8 6 0.000139057 -0.000041711 0.000045425 9 1 0.000020640 0.000001457 0.000010121 10 6 0.000043216 -0.000052242 -0.000013378 11 6 -0.000028014 -0.000035192 -0.000039476 12 1 0.000016095 -0.000007099 0.000005470 13 1 0.000000941 -0.000007438 -0.000003448 14 1 -0.000012851 0.000000119 -0.000006305 15 16 -0.000579204 0.000080959 -0.000430197 16 8 0.000190641 -0.000192871 -0.000136747 17 8 -0.000501591 0.000087017 -0.000097413 18 1 0.000020601 0.000005965 0.000013034 19 1 0.000012857 0.000006813 0.000021818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579204 RMS 0.000141172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021696592 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.42456 # 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 -0.297124 -0.958666 1.536896 2 6 0 0.777328 -0.555775 0.837230 3 6 0 1.172445 0.873055 0.720775 4 6 0 0.449837 1.872656 1.253619 5 1 0 1.307013 -2.585352 0.216498 6 1 0 -0.938886 -0.291174 2.093323 7 6 0 1.620790 -1.544190 0.142839 8 6 0 2.406475 1.171788 -0.025908 9 1 0 0.721343 2.914878 1.165050 10 6 0 3.137562 0.207957 -0.617889 11 6 0 2.729089 -1.189237 -0.535368 12 1 0 2.696831 2.221587 -0.079749 13 1 0 4.047653 0.431469 -1.171573 14 1 0 3.355749 -1.923145 -1.040247 15 16 0 -2.251013 -0.121477 -0.849300 16 8 0 -3.203977 -0.947580 -0.221716 17 8 0 -1.934508 1.250650 -0.856185 18 1 0 -0.471430 1.725891 1.799289 19 1 0 -0.595153 -1.992855 1.629820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343987 0.000000 3 C 2.486139 1.487022 0.000000 4 C 2.941867 2.485539 1.343610 0.000000 5 H 2.638714 2.187478 3.497568 4.656630 0.000000 6 H 1.080285 2.143169 2.774353 2.704776 3.718842 7 C 2.442258 1.473286 2.525489 3.778862 1.089909 8 C 3.780295 2.526578 1.472958 2.440663 3.922203 9 H 4.022423 3.486550 2.137736 1.080642 5.612067 10 C 4.219144 2.875998 2.469020 3.673912 3.442338 11 C 3.674970 2.468738 2.872992 4.215525 2.129962 12 H 4.657393 3.498439 2.187037 2.636021 5.012586 13 H 5.305220 3.962948 3.470273 4.571963 4.305700 14 H 4.573332 3.470285 3.960650 5.302287 2.493040 15 S 3.195700 3.493401 3.895420 3.961493 4.457147 16 O 3.397445 4.138317 4.832812 4.845689 4.819062 17 O 3.645400 3.672176 3.504645 3.243958 5.135467 18 H 2.702976 2.773257 2.143093 1.080754 4.924927 19 H 1.080280 2.139417 3.487722 4.021904 2.442697 6 7 8 9 10 6 H 0.000000 7 C 3.453459 0.000000 8 C 4.221709 2.832368 0.000000 9 H 3.727844 4.662318 2.701188 0.000000 10 C 4.921100 2.439124 1.346811 4.042822 0.000000 11 C 4.601149 1.346953 2.436815 4.875061 1.458016 12 H 4.924900 3.922815 1.090543 2.435720 2.130385 13 H 6.003942 3.394196 2.134030 4.763556 1.088479 14 H 5.561158 2.133866 3.392434 5.933793 2.183480 15 S 3.226376 4.242560 4.903336 4.702336 5.403594 16 O 3.304680 4.875164 6.000602 5.678894 6.458122 17 O 3.473914 4.631341 4.420374 3.729423 5.183618 18 H 2.091296 4.220739 3.452638 1.799627 4.601271 19 H 1.796861 2.706070 4.665423 5.102453 4.881489 11 12 13 14 15 11 C 0.000000 12 H 3.441271 0.000000 13 H 2.184045 2.494257 0.000000 14 H 1.089140 4.305290 2.457678 0.000000 15 S 5.102949 5.528410 6.331098 5.892220 0.000000 16 O 5.946263 6.699501 7.442455 6.682195 1.408705 17 O 5.273055 4.795297 6.046220 6.172007 1.408174 18 H 4.918527 3.716770 5.560904 6.002143 3.687100 19 H 4.047768 5.614384 5.939764 4.769040 3.519938 16 17 18 19 16 O 0.000000 17 O 2.616547 0.000000 18 H 4.324202 3.068875 0.000000 19 H 3.365523 4.300514 3.724661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6191927 0.5740331 0.5219931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4484419883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.128311676590E-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 0.000180716 0.000057835 0.000220540 2 6 0.000101544 0.000013689 0.000122758 3 6 0.000143382 0.000009820 0.000091086 4 6 0.000190372 0.000033549 0.000108858 5 1 -0.000003981 0.000004115 0.000001897 6 1 0.000024518 0.000003978 0.000023169 7 6 0.000004144 0.000007617 0.000030218 8 6 0.000128232 -0.000040702 0.000040639 9 1 0.000018405 0.000001402 0.000008271 10 6 0.000039156 -0.000049748 -0.000012990 11 6 -0.000026499 -0.000034199 -0.000035511 12 1 0.000014787 -0.000006746 0.000004867 13 1 0.000000686 -0.000006993 -0.000003251 14 1 -0.000012273 0.000000263 -0.000005637 15 16 -0.000553980 0.000084406 -0.000407688 16 8 0.000196214 -0.000173238 -0.000139705 17 8 -0.000477192 0.000083505 -0.000080398 18 1 0.000018585 0.000005425 0.000011302 19 1 0.000013182 0.000006023 0.000021575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553980 RMS 0.000134369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023675580 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.69383 # 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 -0.288353 -0.956167 1.548811 2 6 0 0.782723 -0.554696 0.843294 3 6 0 1.179487 0.873565 0.725293 4 6 0 0.459158 1.874383 1.258873 5 1 0 1.304862 -2.584647 0.217425 6 1 0 -0.926830 -0.287578 2.107692 7 6 0 1.621124 -1.544193 0.144297 8 6 0 2.412659 1.170127 -0.023728 9 1 0 0.732081 2.916157 1.169712 10 6 0 3.139813 0.205221 -0.618782 11 6 0 2.727943 -1.191054 -0.537244 12 1 0 2.705653 2.219221 -0.076730 13 1 0 4.049185 0.427131 -1.174295 14 1 0 3.350899 -1.925733 -1.045534 15 16 0 -2.260246 -0.118929 -0.857888 16 8 0 -3.199264 -0.956823 -0.225255 17 8 0 -1.952140 1.254951 -0.859150 18 1 0 -0.461388 1.729046 1.806125 19 1 0 -0.587658 -1.989879 1.642855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343926 0.000000 3 C 2.486092 1.487036 0.000000 4 C 2.941912 2.485523 1.343583 0.000000 5 H 2.638725 2.187474 3.497553 4.656477 0.000000 6 H 1.080283 2.143041 2.774140 2.704724 3.718882 7 C 2.442240 1.473301 2.525501 3.778770 1.089915 8 C 3.780142 2.526546 1.472989 2.440739 3.922206 9 H 4.022424 3.486536 2.137723 1.080616 5.611931 10 C 4.218958 2.875937 2.469029 3.673908 3.442332 11 C 3.674893 2.468748 2.873041 4.215486 2.129972 12 H 4.657203 3.498388 2.187056 2.636188 5.012573 13 H 5.305003 3.962881 3.470289 4.571995 4.305693 14 H 4.573274 3.470294 3.960673 5.302201 2.493090 15 S 3.222038 3.513342 3.914494 3.981096 4.466101 16 O 3.408917 4.142430 4.840178 4.858231 4.809670 17 O 3.668175 3.694945 3.530298 3.268650 5.148746 18 H 2.703057 2.773145 2.143016 1.080747 4.924587 19 H 1.080273 2.139391 3.487698 4.021913 2.442792 6 7 8 9 10 6 H 0.000000 7 C 3.453414 0.000000 8 C 4.221380 2.832365 0.000000 9 H 3.727695 4.662252 2.701344 0.000000 10 C 4.920782 2.439088 1.346806 4.042902 0.000000 11 C 4.601013 1.346941 2.436858 4.875073 1.458036 12 H 4.924498 3.922797 1.090529 2.436046 2.130379 13 H 6.003580 3.394154 2.134025 4.763695 1.088483 14 H 5.561057 2.133868 3.392452 5.933752 2.183492 15 S 3.255933 4.254501 4.918692 4.719844 5.415060 16 O 3.324829 4.870083 6.004849 5.692221 6.456710 17 O 3.497543 4.648691 4.444840 3.752456 5.204584 18 H 2.091495 4.220500 3.452666 1.799618 4.601181 19 H 1.796925 2.706110 4.665302 5.102428 4.881343 11 12 13 14 15 11 C 0.000000 12 H 3.441300 0.000000 13 H 2.184042 2.494256 0.000000 14 H 1.089122 4.305295 2.457672 0.000000 15 S 5.112170 5.544123 6.340916 5.897855 0.000000 16 O 5.940032 6.706516 7.440162 6.672052 1.408561 17 O 5.290533 4.820481 6.066342 6.186575 1.408004 18 H 4.918353 3.716930 5.560859 6.001908 3.707811 19 H 4.047735 5.614214 5.939578 4.769044 3.542840 16 17 18 19 16 O 0.000000 17 O 2.617075 0.000000 18 H 4.340088 3.090436 0.000000 19 H 3.373058 4.318652 3.724648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6107805 0.5712465 0.5200621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1554051952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.128930403882E-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=1.83D-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 0.000179133 0.000051491 0.000214547 2 6 0.000095943 0.000008971 0.000120166 3 6 0.000132693 0.000006635 0.000083149 4 6 0.000171503 0.000029994 0.000093218 5 1 -0.000003521 0.000003732 0.000002157 6 1 0.000024334 0.000003137 0.000022298 7 6 0.000005606 0.000005643 0.000031468 8 6 0.000118356 -0.000039714 0.000036341 9 1 0.000016369 0.000001310 0.000006602 10 6 0.000035590 -0.000047568 -0.000012497 11 6 -0.000025093 -0.000033364 -0.000031793 12 1 0.000013599 -0.000006415 0.000004328 13 1 0.000000482 -0.000006600 -0.000003050 14 1 -0.000011723 0.000000369 -0.000005015 15 16 -0.000529283 0.000087357 -0.000384692 16 8 0.000201033 -0.000155022 -0.000142860 17 8 -0.000455202 0.000079753 -0.000065343 18 1 0.000016729 0.000004939 0.000009724 19 1 0.000013452 0.000005351 0.000021252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529283 RMS 0.000127999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025741869 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 9.96310 # 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 -0.279303 -0.953895 1.561055 2 6 0 0.788185 -0.553768 0.849470 3 6 0 1.186337 0.873966 0.729639 4 6 0 0.468007 1.875994 1.263578 5 1 0 1.302880 -2.584056 0.218562 6 1 0 -0.914430 -0.284259 2.122490 7 6 0 1.621545 -1.544297 0.145893 8 6 0 2.418664 1.168414 -0.021662 9 1 0 0.742142 2.917351 1.173571 10 6 0 3.141980 0.202461 -0.619680 11 6 0 2.726822 -1.192911 -0.539028 12 1 0 2.714206 2.216816 -0.073896 13 1 0 4.050631 0.422807 -1.176998 14 1 0 3.346105 -1.928324 -1.050694 15 16 0 -2.269442 -0.116173 -0.866492 16 8 0 -3.194177 -0.965978 -0.229028 17 8 0 -1.969833 1.259417 -0.861693 18 1 0 -0.451874 1.732055 1.812301 19 1 0 -0.579715 -1.987163 1.656376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343869 0.000000 3 C 2.486047 1.487047 0.000000 4 C 2.941978 2.485507 1.343559 0.000000 5 H 2.638753 2.187470 3.497528 4.656299 0.000000 6 H 1.080282 2.142922 2.773940 2.704728 3.718935 7 C 2.442229 1.473316 2.525503 3.778659 1.089921 8 C 3.779975 2.526508 1.473018 2.440815 3.922208 9 H 4.022442 3.486521 2.137711 1.080591 5.611770 10 C 4.218760 2.875871 2.469031 3.673895 3.442327 11 C 3.674814 2.468753 2.873080 4.215425 2.129985 12 H 4.656991 3.498328 2.187075 2.636363 5.012559 13 H 5.304768 3.962805 3.470300 4.572019 4.305688 14 H 4.573218 3.470300 3.960683 5.302088 2.493143 15 S 3.248910 3.533427 3.933246 3.999944 4.475409 16 O 3.420678 4.146359 4.846994 4.869935 4.800213 17 O 3.691388 3.717847 3.555604 3.292417 5.162353 18 H 2.703189 2.773045 2.142945 1.080739 4.924224 19 H 1.080267 2.139362 3.487670 4.021939 2.442899 6 7 8 9 10 6 H 0.000000 7 C 3.453376 0.000000 8 C 4.221038 2.832362 0.000000 9 H 3.727598 4.662165 2.701498 0.000000 10 C 4.920452 2.439054 1.346802 4.042969 0.000000 11 C 4.600874 1.346931 2.436901 4.875060 1.458055 12 H 4.924073 3.922778 1.090514 2.436383 2.130375 13 H 6.003198 3.394112 2.134021 4.763825 1.088486 14 H 5.560954 2.133870 3.392468 5.933679 2.183503 15 S 3.286080 4.266644 4.933785 4.736429 5.426411 16 O 3.345389 4.864792 6.008545 5.704572 6.454823 17 O 3.521670 4.666266 4.469098 3.774368 5.225548 18 H 2.091816 4.220245 3.452695 1.799605 4.601084 19 H 1.796992 2.706148 4.665164 5.102418 4.881177 11 12 13 14 15 11 C 0.000000 12 H 3.441329 0.000000 13 H 2.184038 2.494260 0.000000 14 H 1.089103 4.305301 2.457667 0.000000 15 S 5.121450 5.559478 6.350609 5.903575 0.000000 16 O 5.933450 6.712916 7.437380 6.661572 1.408426 17 O 5.308162 4.845355 6.086486 6.201339 1.407848 18 H 4.918158 3.717096 5.560809 6.001647 3.727657 19 H 4.047693 5.614018 5.939366 4.769041 3.566602 16 17 18 19 16 O 0.000000 17 O 2.617569 0.000000 18 H 4.355070 3.110921 0.000000 19 H 3.381269 4.337440 3.724680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6024580 0.5685151 0.5181584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8673510414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.129518131969E-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 0.000176904 0.000046057 0.000207710 2 6 0.000090318 0.000004877 0.000117321 3 6 0.000122691 0.000003902 0.000075786 4 6 0.000154351 0.000026796 0.000078956 5 1 -0.000003117 0.000003381 0.000002375 6 1 0.000024071 0.000002405 0.000021324 7 6 0.000006773 0.000003849 0.000032435 8 6 0.000109337 -0.000038740 0.000032461 9 1 0.000014529 0.000001177 0.000005112 10 6 0.000032472 -0.000045673 -0.000011888 11 6 -0.000023762 -0.000032661 -0.000028252 12 1 0.000012521 -0.000006106 0.000003843 13 1 0.000000323 -0.000006256 -0.000002845 14 1 -0.000011190 0.000000438 -0.000004426 15 16 -0.000504565 0.000089711 -0.000360876 16 8 0.000205068 -0.000138083 -0.000146118 17 8 -0.000435393 0.000075619 -0.000052023 18 1 0.000015037 0.000004505 0.000008289 19 1 0.000013633 0.000004801 0.000020818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504565 RMS 0.000121930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027902414 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.23237 # 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 -0.270013 -0.951826 1.573565 2 6 0 0.793699 -0.552980 0.855733 3 6 0 1.192999 0.874265 0.733805 4 6 0 0.476396 1.877500 1.267742 5 1 0 1.301051 -2.583579 0.219905 6 1 0 -0.901732 -0.281184 2.137636 7 6 0 1.622044 -1.544503 0.147621 8 6 0 2.424498 1.166646 -0.019710 9 1 0 0.751552 2.918469 1.176654 10 6 0 3.144072 0.199670 -0.620572 11 6 0 2.725727 -1.194815 -0.540711 12 1 0 2.722509 2.214369 -0.071243 13 1 0 4.052006 0.418483 -1.179666 14 1 0 3.341372 -1.930932 -1.055707 15 16 0 -2.278573 -0.113215 -0.875066 16 8 0 -3.188715 -0.975056 -0.233056 17 8 0 -1.987624 1.264048 -0.863832 18 1 0 -0.442877 1.734931 1.817824 19 1 0 -0.571371 -1.984682 1.670318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343816 0.000000 3 C 2.486003 1.487056 0.000000 4 C 2.942064 2.485491 1.343536 0.000000 5 H 2.638798 2.187468 3.497492 4.656097 0.000000 6 H 1.080281 2.142810 2.773753 2.704787 3.719001 7 C 2.442225 1.473329 2.525496 3.778529 1.089927 8 C 3.779793 2.526464 1.473044 2.440890 3.922210 9 H 4.022477 3.486506 2.137700 1.080567 5.611582 10 C 4.218549 2.875798 2.469028 3.673872 3.442325 11 C 3.674733 2.468754 2.873107 4.215343 2.130001 12 H 4.656755 3.498258 2.187094 2.636547 5.012545 13 H 5.304514 3.962721 3.470307 4.572037 4.305685 14 H 4.573163 3.470302 3.960680 5.301948 2.493200 15 S 3.276183 3.553577 3.951632 4.018013 4.485015 16 O 3.432673 4.150088 4.853270 4.880831 4.790670 17 O 3.714996 3.740889 3.580607 3.315317 5.176302 18 H 2.703370 2.772954 2.142880 1.080731 4.923836 19 H 1.080263 2.139330 3.487640 4.021981 2.443018 6 7 8 9 10 6 H 0.000000 7 C 3.453343 0.000000 8 C 4.220682 2.832359 0.000000 9 H 3.727549 4.662058 2.701651 0.000000 10 C 4.920108 2.439022 1.346799 4.043024 0.000000 11 C 4.600731 1.346922 2.436941 4.875020 1.458074 12 H 4.923622 3.922759 1.090499 2.436734 2.130373 13 H 6.002795 3.394070 2.134018 4.763945 1.088489 14 H 5.560849 2.133873 3.392483 5.933573 2.183514 15 S 3.316666 4.278935 4.948591 4.752086 5.437623 16 O 3.366293 4.859279 6.011702 5.715989 6.452468 17 O 3.546226 4.684090 4.493200 3.795231 5.246559 18 H 2.092260 4.219972 3.452726 1.799589 4.600979 19 H 1.797061 2.706184 4.665007 5.102423 4.880992 11 12 13 14 15 11 C 0.000000 12 H 3.441358 0.000000 13 H 2.184035 2.494268 0.000000 14 H 1.089085 4.305308 2.457664 0.000000 15 S 5.130757 5.574459 6.360166 5.909358 0.000000 16 O 5.926515 6.718719 7.434115 6.650751 1.408299 17 O 5.325984 4.869976 6.106707 6.216343 1.407704 18 H 4.917943 3.717271 5.560751 6.001356 3.746610 19 H 4.047641 5.613795 5.939126 4.769031 3.591087 16 17 18 19 16 O 0.000000 17 O 2.618031 0.000000 18 H 4.369184 3.130377 0.000000 19 H 3.390083 4.356826 3.724754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5942467 0.5658417 0.5162820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5844953462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.130076566185E-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 0.000173735 0.000041501 0.000199831 2 6 0.000084628 0.000001444 0.000114065 3 6 0.000113293 0.000001632 0.000068911 4 6 0.000138845 0.000023932 0.000066011 5 1 -0.000002765 0.000003064 0.000002555 6 1 0.000023696 0.000001786 0.000020239 7 6 0.000007638 0.000002240 0.000033108 8 6 0.000101088 -0.000037774 0.000028923 9 1 0.000012881 0.000001008 0.000003792 10 6 0.000029761 -0.000044029 -0.000011154 11 6 -0.000022478 -0.000032068 -0.000024827 12 1 0.000011538 -0.000005820 0.000003402 13 1 0.000000207 -0.000005959 -0.000002629 14 1 -0.000010663 0.000000469 -0.000003858 15 16 -0.000479405 0.000091408 -0.000336027 16 8 0.000208306 -0.000122273 -0.000149395 17 8 -0.000417507 0.000070954 -0.000040187 18 1 0.000013506 0.000004118 0.000006987 19 1 0.000013696 0.000004368 0.000020251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479405 RMS 0.000116051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030174827 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.50164 # 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 -0.260530 -0.949931 1.586273 2 6 0 0.799244 -0.552318 0.862054 3 6 0 1.199478 0.874471 0.737787 4 6 0 0.484351 1.878913 1.271378 5 1 0 1.299354 -2.583209 0.221446 6 1 0 -0.888795 -0.278315 2.153035 7 6 0 1.622608 -1.544806 0.149474 8 6 0 2.430175 1.164821 -0.017868 9 1 0 0.760355 2.919519 1.178994 10 6 0 3.146102 0.196836 -0.621449 11 6 0 2.724661 -1.196776 -0.542285 12 1 0 2.730582 2.211874 -0.068768 13 1 0 4.053329 0.414137 -1.182282 14 1 0 3.336705 -1.933573 -1.060551 15 16 0 -2.287604 -0.110067 -0.883561 16 8 0 -3.182872 -0.984075 -0.237362 17 8 0 -2.005566 1.268844 -0.865578 18 1 0 -0.434373 1.737695 1.822710 19 1 0 -0.562690 -1.982401 1.684600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343767 0.000000 3 C 2.485960 1.487063 0.000000 4 C 2.942171 2.485475 1.343514 0.000000 5 H 2.638861 2.187466 3.497446 4.655869 0.000000 6 H 1.080280 2.142705 2.773576 2.704899 3.719081 7 C 2.442228 1.473340 2.525481 3.778379 1.089933 8 C 3.779595 2.526414 1.473069 2.440966 3.922213 9 H 4.022528 3.486491 2.137689 1.080544 5.611367 10 C 4.218324 2.875718 2.469020 3.673840 3.442324 11 C 3.674651 2.468750 2.873122 4.215238 2.130019 12 H 4.656493 3.498179 2.187112 2.636743 5.012530 13 H 5.304240 3.962627 3.470309 4.572048 4.305684 14 H 4.573109 3.470300 3.960665 5.301779 2.493259 15 S 3.303707 3.573708 3.969613 4.035286 4.494857 16 O 3.444836 4.153598 4.859023 4.890963 4.781013 17 O 3.738942 3.764080 3.605360 3.337432 5.190610 18 H 2.703601 2.772873 2.142821 1.080723 4.923420 19 H 1.080260 2.139295 3.487607 4.022038 2.443153 6 7 8 9 10 6 H 0.000000 7 C 3.453317 0.000000 8 C 4.220310 2.832357 0.000000 9 H 3.727545 4.661930 2.701804 0.000000 10 C 4.919748 2.438990 1.346795 4.043067 0.000000 11 C 4.600585 1.346914 2.436981 4.874955 1.458092 12 H 4.923143 3.922739 1.090484 2.437103 2.130374 13 H 6.002368 3.394030 2.134015 4.764058 1.088492 14 H 5.560743 2.133876 3.392496 5.933434 2.183525 15 S 3.347520 4.291316 4.963084 4.766821 5.448674 16 O 3.387460 4.853525 6.014335 5.726531 6.449650 17 O 3.571121 4.702192 4.517215 3.815144 5.267683 18 H 2.092823 4.219680 3.452759 1.799570 4.600865 19 H 1.797133 2.706220 4.664830 5.102441 4.880786 11 12 13 14 15 11 C 0.000000 12 H 3.441388 0.000000 13 H 2.184032 2.494280 0.000000 14 H 1.089067 4.305316 2.457663 0.000000 15 S 5.140059 5.589051 6.369572 5.915179 0.000000 16 O 5.919220 6.723947 7.430376 6.639584 1.408179 17 O 5.344048 4.894417 6.127074 6.231641 1.407573 18 H 4.917704 3.717456 5.560688 6.001035 3.764650 19 H 4.047579 5.613545 5.938858 4.769016 3.616133 16 17 18 19 16 O 0.000000 17 O 2.618463 0.000000 18 H 4.382485 3.148867 0.000000 19 H 3.399405 4.376745 3.724869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5861694 0.5632289 0.5144323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3070374294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000437 0.000004 0.000366 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) = -0.130606847525E-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 0.000169420 0.000037766 0.000190829 2 6 0.000078862 -0.000001327 0.000110280 3 6 0.000104439 -0.000000177 0.000062446 4 6 0.000124894 0.000021388 0.000054309 5 1 -0.000002465 0.000002783 0.000002696 6 1 0.000023179 0.000001279 0.000019045 7 6 0.000008194 0.000000816 0.000033486 8 6 0.000093520 -0.000036799 0.000025671 9 1 0.000011415 0.000000811 0.000002637 10 6 0.000027424 -0.000042611 -0.000010289 11 6 -0.000021209 -0.000031562 -0.000021473 12 1 0.000010641 -0.000005558 0.000002995 13 1 0.000000129 -0.000005704 -0.000002404 14 1 -0.000010132 0.000000464 -0.000003305 15 16 -0.000453525 0.000092441 -0.000310081 16 8 0.000210745 -0.000107434 -0.000152611 17 8 -0.000401280 0.000065603 -0.000029576 18 1 0.000012129 0.000003777 0.000005807 19 1 0.000013620 0.000004044 0.000019538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453525 RMS 0.000110282 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032588919 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.77091 # 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 -0.250912 -0.948175 1.599101 2 6 0 0.804799 -0.551765 0.868402 3 6 0 1.205780 0.874594 0.741579 4 6 0 0.491900 1.880247 1.274505 5 1 0 1.297765 -2.582940 0.223180 6 1 0 -0.875684 -0.275604 2.168584 7 6 0 1.623224 -1.545204 0.151448 8 6 0 2.435711 1.162936 -0.016135 9 1 0 0.768602 2.920512 1.180632 10 6 0 3.148083 0.193946 -0.622301 11 6 0 2.723624 -1.198803 -0.543736 12 1 0 2.738452 2.209328 -0.066471 13 1 0 4.054622 0.409747 -1.184828 14 1 0 3.332109 -1.936267 -1.065197 15 16 0 -2.296499 -0.106739 -0.891930 16 8 0 -3.176643 -0.993057 -0.241974 17 8 0 -2.023719 1.273803 -0.866937 18 1 0 -0.426333 1.740368 1.826978 19 1 0 -0.553746 -1.980282 1.699134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343722 0.000000 3 C 2.485917 1.487067 0.000000 4 C 2.942296 2.485459 1.343493 0.000000 5 H 2.638943 2.187465 3.497391 4.655614 0.000000 6 H 1.080278 2.142606 2.773408 2.705061 3.719177 7 C 2.442239 1.473351 2.525457 3.778209 1.089939 8 C 3.779381 2.526357 1.473093 2.441043 3.922217 9 H 4.022594 3.486475 2.137680 1.080522 5.611124 10 C 4.218084 2.875632 2.469005 3.673798 3.442327 11 C 3.674566 2.468741 2.873127 4.215109 2.130040 12 H 4.656206 3.498090 2.187131 2.636950 5.012516 13 H 5.303945 3.962525 3.470306 4.572054 4.305685 14 H 4.573057 3.470295 3.960637 5.301582 2.493322 15 S 3.331318 3.593726 3.987145 4.051755 4.504862 16 O 3.457090 4.156868 4.864271 4.900387 4.771207 17 O 3.763160 3.787428 3.629925 3.358852 5.205293 18 H 2.703879 2.772801 2.142767 1.080715 4.922974 19 H 1.080259 2.139257 3.487572 4.022110 2.443303 6 7 8 9 10 6 H 0.000000 7 C 3.453297 0.000000 8 C 4.219921 2.832356 0.000000 9 H 3.727584 4.661783 2.701958 0.000000 10 C 4.919371 2.438960 1.346793 4.043100 0.000000 11 C 4.600434 1.346906 2.437020 4.874866 1.458111 12 H 4.922635 3.922720 1.090468 2.437490 2.130377 13 H 6.001916 3.393989 2.134012 4.764165 1.088494 14 H 5.560635 2.133880 3.392509 5.933263 2.183536 15 S 3.378458 4.303724 4.977239 4.780649 5.459541 16 O 3.408803 4.847511 6.016463 5.736270 6.446377 17 O 3.596253 4.720603 4.541219 3.834221 5.288995 18 H 2.093502 4.219368 3.452795 1.799549 4.600743 19 H 1.797207 2.706256 4.664635 5.102473 4.880560 11 12 13 14 15 11 C 0.000000 12 H 3.441418 0.000000 13 H 2.184030 2.494297 0.000000 14 H 1.089049 4.305326 2.457665 0.000000 15 S 5.149319 5.603239 6.378816 5.921015 0.000000 16 O 5.911560 6.728627 7.426171 6.628061 1.408068 17 O 5.362416 4.918763 6.147673 6.247299 1.407455 18 H 4.917443 3.717652 5.560619 6.000683 3.781770 19 H 4.047509 5.613266 5.938563 4.768997 3.641561 16 17 18 19 16 O 0.000000 17 O 2.618867 0.000000 18 H 4.395040 3.166465 0.000000 19 H 3.409121 4.397114 3.725025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5782505 0.5606791 0.5126084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0351774746 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.chk" B after Tr= 0.000431 -0.000004 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) = -0.131109697787E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-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 0.000163842 0.000034784 0.000180718 2 6 0.000073031 -0.000003440 0.000105899 3 6 0.000096079 -0.000001549 0.000056315 4 6 0.000112389 0.000019160 0.000043770 5 1 -0.000002210 0.000002536 0.000002801 6 1 0.000022509 0.000000879 0.000017752 7 6 0.000008439 -0.000000425 0.000033571 8 6 0.000086557 -0.000035807 0.000022658 9 1 0.000010122 0.000000597 0.000001634 10 6 0.000025429 -0.000041392 -0.000009296 11 6 -0.000019931 -0.000031117 -0.000018173 12 1 0.000009820 -0.000005319 0.000002617 13 1 0.000000086 -0.000005487 -0.000002167 14 1 -0.000009589 0.000000422 -0.000002765 15 16 -0.000426821 0.000092870 -0.000283119 16 8 0.000212409 -0.000093405 -0.000155706 17 8 -0.000386452 0.000059392 -0.000019935 18 1 0.000010898 0.000003480 0.000004740 19 1 0.000013394 0.000003820 0.000018685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426821 RMS 0.000104583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035188712 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.04019 # 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 -0.241220 -0.946516 1.611968 2 6 0 0.810340 -0.551301 0.874743 3 6 0 1.211916 0.874646 0.745172 4 6 0 0.499080 1.881520 1.277139 5 1 0 1.296257 -2.582766 0.225100 6 1 0 -0.862472 -0.273000 2.184174 7 6 0 1.623875 -1.545691 0.153534 8 6 0 2.441125 1.160986 -0.014513 9 1 0 0.776356 2.921460 1.181607 10 6 0 3.150031 0.190986 -0.623115 11 6 0 2.722619 -1.200908 -0.545052 12 1 0 2.746147 2.206723 -0.064355 13 1 0 4.055909 0.405285 -1.187284 14 1 0 3.327590 -1.939036 -1.069615 15 16 0 -2.305221 -0.103243 -0.900122 16 8 0 -3.170017 -1.002028 -0.246919 17 8 0 -2.042149 1.278923 -0.867904 18 1 0 -0.418722 1.742978 1.830648 19 1 0 -0.544623 -1.978279 1.713825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343680 0.000000 3 C 2.485875 1.487071 0.000000 4 C 2.942438 2.485443 1.343473 0.000000 5 H 2.639044 2.187464 3.497326 4.655333 0.000000 6 H 1.080277 2.142513 2.773248 2.705271 3.719288 7 C 2.442257 1.473361 2.525427 3.778019 1.089945 8 C 3.779151 2.526295 1.473115 2.441122 3.922222 9 H 4.022674 3.486458 2.137670 1.080501 5.610856 10 C 4.217830 2.875538 2.468985 3.673747 3.442332 11 C 3.674479 2.468728 2.873122 4.214958 2.130065 12 H 4.655892 3.497992 2.187150 2.637171 5.012502 13 H 5.303630 3.962414 3.470299 4.572054 4.305689 14 H 4.573006 3.470285 3.960598 5.301356 2.493389 15 S 3.358841 3.613534 4.004187 4.067413 4.514954 16 O 3.469351 4.159870 4.869034 4.909161 4.761212 17 O 3.787571 3.810936 3.654366 3.379671 5.220369 18 H 2.704201 2.772736 2.142718 1.080707 4.922499 19 H 1.080260 2.139217 3.487535 4.022195 2.443470 6 7 8 9 10 6 H 0.000000 7 C 3.453283 0.000000 8 C 4.219514 2.832356 0.000000 9 H 3.727663 4.661616 2.702115 0.000000 10 C 4.918977 2.438931 1.346790 4.043123 0.000000 11 C 4.600279 1.346900 2.437059 4.874752 1.458130 12 H 4.922097 3.922701 1.090453 2.437898 2.130383 13 H 6.001439 3.393949 2.134011 4.764267 1.088497 14 H 5.560525 2.133884 3.392521 5.933061 2.183548 15 S 3.409285 4.316091 4.991031 4.793594 5.470200 16 O 3.430227 4.841211 6.018103 5.745285 6.442656 17 O 3.621503 4.739357 4.565297 3.852583 5.310580 18 H 2.094292 4.219035 3.452834 1.799524 4.600612 19 H 1.797285 2.706293 4.664422 5.102517 4.880314 11 12 13 14 15 11 C 0.000000 12 H 3.441449 0.000000 13 H 2.184028 2.494319 0.000000 14 H 1.089031 4.305339 2.457668 0.000000 15 S 5.158500 5.617007 6.387882 5.926840 0.000000 16 O 5.903524 6.732786 7.421510 6.616171 1.407963 17 O 5.381153 4.943104 6.168594 6.263389 1.407347 18 H 4.917158 3.717861 5.560545 6.000300 3.797961 19 H 4.047432 5.612961 5.938240 4.768974 3.667177 16 17 18 19 16 O 0.000000 17 O 2.619245 0.000000 18 H 4.406921 3.183244 0.000000 19 H 3.419105 4.417836 3.725218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5705155 0.5581955 0.5108093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7691436965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.131585587754E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-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 0.000156993 0.000032473 0.000169623 2 6 0.000067164 -0.000004922 0.000100906 3 6 0.000088181 -0.000002505 0.000050483 4 6 0.000101211 0.000017239 0.000034299 5 1 -0.000001998 0.000002324 0.000002873 6 1 0.000021680 0.000000586 0.000016383 7 6 0.000008390 -0.000001491 0.000033367 8 6 0.000080138 -0.000034793 0.000019850 9 1 0.000008991 0.000000377 0.000000772 10 6 0.000023740 -0.000040345 -0.000008192 11 6 -0.000018632 -0.000030710 -0.000014928 12 1 0.000009066 -0.000005100 0.000002264 13 1 0.000000073 -0.000005306 -0.000001918 14 1 -0.000009030 0.000000345 -0.000002237 15 16 -0.000399356 0.000092841 -0.000255357 16 8 0.000213344 -0.000080028 -0.000158630 17 8 -0.000372773 0.000052111 -0.000011035 18 1 0.000009804 0.000003227 0.000003775 19 1 0.000013015 0.000003676 0.000017700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399356 RMS 0.000098951 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038037182 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.30946 # 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 -0.231520 -0.944915 1.624788 2 6 0 0.815841 -0.550907 0.881041 3 6 0 1.217895 0.874641 0.748557 4 6 0 0.505925 1.882750 1.279295 5 1 0 1.294801 -2.582678 0.227199 6 1 0 -0.849239 -0.270449 2.199692 7 6 0 1.624544 -1.546264 0.155726 8 6 0 2.446435 1.158968 -0.013002 9 1 0 0.783679 2.922375 1.181958 10 6 0 3.151963 0.187938 -0.623879 11 6 0 2.721648 -1.203104 -0.546218 12 1 0 2.753696 2.204052 -0.062421 13 1 0 4.057214 0.400723 -1.189630 14 1 0 3.323158 -1.941904 -1.073769 15 16 0 -2.313730 -0.099590 -0.908092 16 8 0 -3.162984 -1.011014 -0.252226 17 8 0 -2.060922 1.284200 -0.868465 18 1 0 -0.411506 1.745554 1.833737 19 1 0 -0.535411 -1.976344 1.728573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343640 0.000000 3 C 2.485833 1.487073 0.000000 4 C 2.942597 2.485426 1.343453 0.000000 5 H 2.639163 2.187465 3.497253 4.655027 0.000000 6 H 1.080275 2.142426 2.773096 2.705525 3.719414 7 C 2.442282 1.473369 2.525389 3.777810 1.089951 8 C 3.778905 2.526227 1.473135 2.441203 3.922228 9 H 4.022767 3.486441 2.137661 1.080482 5.610563 10 C 4.217561 2.875438 2.468960 3.673687 3.442340 11 C 3.674389 2.468710 2.873106 4.214786 2.130092 12 H 4.655554 3.497886 2.187169 2.637406 5.012489 13 H 5.303294 3.962294 3.470288 4.572050 4.305695 14 H 4.572957 3.470273 3.960547 5.301103 2.493460 15 S 3.386098 3.633029 4.020695 4.082253 4.525053 16 O 3.481528 4.162577 4.873332 4.917349 4.750981 17 O 3.812083 3.834600 3.678741 3.399976 5.235847 18 H 2.704566 2.772678 2.142674 1.080698 4.921995 19 H 1.080263 2.139174 3.487496 4.022293 2.443653 6 7 8 9 10 6 H 0.000000 7 C 3.453274 0.000000 8 C 4.219089 2.832358 0.000000 9 H 3.727777 4.661431 2.702275 0.000000 10 C 4.918566 2.438904 1.346788 4.043137 0.000000 11 C 4.600120 1.346894 2.437097 4.874617 1.458150 12 H 4.921530 3.922683 1.090437 2.438326 2.130391 13 H 6.000938 3.393910 2.134009 4.764366 1.088499 14 H 5.560414 2.133888 3.392533 5.932830 2.183561 15 S 3.439804 4.328345 5.004431 4.805676 5.480625 16 O 3.451631 4.834598 6.019272 5.753658 6.438492 17 O 3.646737 4.758481 4.589528 3.870349 5.332521 18 H 2.095185 4.218683 3.452877 1.799497 4.600474 19 H 1.797365 2.706330 4.664191 5.102571 4.880049 11 12 13 14 15 11 C 0.000000 12 H 3.441482 0.000000 13 H 2.184027 2.494345 0.000000 14 H 1.089014 4.305353 2.457674 0.000000 15 S 5.167566 5.630341 6.396758 5.932628 0.000000 16 O 5.895102 6.736452 7.416400 6.603902 1.407866 17 O 5.400324 4.967533 6.189932 6.279985 1.407252 18 H 4.916851 3.718083 5.560465 5.999888 3.813220 19 H 4.047346 5.612629 5.937892 4.768948 3.692780 16 17 18 19 16 O 0.000000 17 O 2.619599 0.000000 18 H 4.418206 3.199268 0.000000 19 H 3.429222 4.438799 3.725445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629917 0.5557813 0.5090341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5092220138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.132034904024E-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 0.000148944 0.000030742 0.000157741 2 6 0.000061307 -0.000005809 0.000095350 3 6 0.000080725 -0.000003079 0.000044902 4 6 0.000091248 0.000015622 0.000025813 5 1 -0.000001827 0.000002146 0.000002906 6 1 0.000020698 0.000000389 0.000014960 7 6 0.000008063 -0.000002391 0.000032887 8 6 0.000074217 -0.000033752 0.000017231 9 1 0.000008010 0.000000162 0.000000041 10 6 0.000022328 -0.000039443 -0.000006986 11 6 -0.000017307 -0.000030322 -0.000011756 12 1 0.000008369 -0.000004901 0.000001932 13 1 0.000000089 -0.000005155 -0.000001658 14 1 -0.000008455 0.000000236 -0.000001725 15 16 -0.000371360 0.000092525 -0.000227116 16 8 0.000213617 -0.000067165 -0.000161356 17 8 -0.000359994 0.000043579 -0.000002677 18 1 0.000008834 0.000003014 0.000002900 19 1 0.000012494 0.000003601 0.000016610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371360 RMS 0.000093418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041205492 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.57874 # 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 -0.221885 -0.943326 1.637477 2 6 0 0.821272 -0.550560 0.887259 3 6 0 1.223723 0.874590 0.751724 4 6 0 0.512473 1.883958 1.280984 5 1 0 1.293364 -2.582666 0.229471 6 1 0 -0.836069 -0.267895 2.215024 7 6 0 1.625212 -1.546915 0.158015 8 6 0 2.451660 1.156876 -0.011603 9 1 0 0.790635 2.923272 1.181718 10 6 0 3.153896 0.184786 -0.624581 11 6 0 2.720714 -1.205402 -0.547217 12 1 0 2.761129 2.201308 -0.060677 13 1 0 4.058565 0.396030 -1.191842 14 1 0 3.318819 -1.944896 -1.077624 15 16 0 -2.321985 -0.095793 -0.915795 16 8 0 -3.155533 -1.020044 -0.257927 17 8 0 -2.080100 1.289624 -0.868592 18 1 0 -0.404650 1.748130 1.836258 19 1 0 -0.526208 -1.974429 1.743278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343603 0.000000 3 C 2.485791 1.487074 0.000000 4 C 2.942771 2.485408 1.343434 0.000000 5 H 2.639298 2.187467 3.497173 4.654696 0.000000 6 H 1.080274 2.142344 2.772951 2.705820 3.719553 7 C 2.442313 1.473377 2.525346 3.777584 1.089958 8 C 3.778645 2.526154 1.473154 2.441286 3.922236 9 H 4.022871 3.486424 2.137652 1.080464 5.610246 10 C 4.217279 2.875331 2.468930 3.673619 3.442350 11 C 3.674297 2.468687 2.873082 4.214593 2.130123 12 H 4.655193 3.497771 2.187189 2.637654 5.012477 13 H 5.302940 3.962166 3.470274 4.572042 4.305705 14 H 4.572909 3.470257 3.960486 5.300824 2.493534 15 S 3.412907 3.652107 4.036621 4.096267 4.535076 16 O 3.493528 4.164955 4.877183 4.925012 4.740467 17 O 3.836589 3.858400 3.703096 3.419846 5.251726 18 H 2.704968 2.772627 2.142634 1.080690 4.921464 19 H 1.080268 2.139129 3.487455 4.022402 2.443851 6 7 8 9 10 6 H 0.000000 7 C 3.453271 0.000000 8 C 4.218649 2.832362 0.000000 9 H 3.727925 4.661229 2.702439 0.000000 10 C 4.918139 2.438877 1.346787 4.043145 0.000000 11 C 4.599956 1.346888 2.437135 4.874461 1.458169 12 H 4.920935 3.922666 1.090421 2.438775 2.130402 13 H 6.000414 3.393871 2.134009 4.764463 1.088501 14 H 5.560302 2.133893 3.392544 5.932571 2.183574 15 S 3.469813 4.340413 5.017412 4.816920 5.490792 16 O 3.472914 4.827641 6.019989 5.761472 6.433890 17 O 3.671807 4.777992 4.613989 3.887633 5.354897 18 H 2.096173 4.218313 3.452923 1.799468 4.600328 19 H 1.797448 2.706369 4.663944 5.102636 4.879767 11 12 13 14 15 11 C 0.000000 12 H 3.441516 0.000000 13 H 2.184027 2.494375 0.000000 14 H 1.088997 4.305370 2.457683 0.000000 15 S 5.176475 5.643221 6.405428 5.938353 0.000000 16 O 5.886282 6.739651 7.410848 6.591243 1.407776 17 O 5.419986 4.992132 6.211779 6.297153 1.407167 18 H 4.916523 3.718317 5.560382 5.999448 3.827535 19 H 4.047254 5.612273 5.937520 4.768919 3.718166 16 17 18 19 16 O 0.000000 17 O 2.619930 0.000000 18 H 4.428968 3.214588 0.000000 19 H 3.439335 4.459875 3.725704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5557078 0.5534407 0.5072827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2557823413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.132458093027E-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 0.000139845 0.000029508 0.000145326 2 6 0.000055529 -0.000006153 0.000089288 3 6 0.000073704 -0.000003308 0.000039573 4 6 0.000082387 0.000014295 0.000018215 5 1 -0.000001693 0.000001999 0.000002910 6 1 0.000019582 0.000000280 0.000013520 7 6 0.000007481 -0.000003131 0.000032151 8 6 0.000068754 -0.000032683 0.000014797 9 1 0.000007162 -0.000000039 -0.000000578 10 6 0.000021167 -0.000038660 -0.000005699 11 6 -0.000015972 -0.000029934 -0.000008684 12 1 0.000007729 -0.000004723 0.000001621 13 1 0.000000125 -0.000005032 -0.000001392 14 1 -0.000007866 0.000000099 -0.000001239 15 16 -0.000343146 0.000092191 -0.000198836 16 8 0.000213264 -0.000054743 -0.000163824 17 8 -0.000347879 0.000033613 0.000005301 18 1 0.000007979 0.000002841 0.000002108 19 1 0.000011846 0.000003578 0.000015442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347879 RMS 0.000088043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044764817 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 11.84800 # 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 -0.212388 -0.941707 1.649948 2 6 0 0.826602 -0.550238 0.893359 3 6 0 1.229406 0.874509 0.754659 4 6 0 0.518755 1.885165 1.282214 5 1 0 1.291914 -2.582720 0.231903 6 1 0 -0.823048 -0.265281 2.230058 7 6 0 1.625857 -1.547640 0.160392 8 6 0 2.456815 1.154706 -0.010320 9 1 0 0.797285 2.924166 1.180916 10 6 0 3.155846 0.181514 -0.625206 11 6 0 2.719817 -1.207816 -0.548033 12 1 0 2.768473 2.198483 -0.059125 13 1 0 4.059990 0.391176 -1.193895 14 1 0 3.314584 -1.948037 -1.081141 15 16 0 -2.329945 -0.091864 -0.923190 16 8 0 -3.147651 -1.029142 -0.264053 17 8 0 -2.099732 1.295181 -0.868244 18 1 0 -0.398124 1.750740 1.838215 19 1 0 -0.517111 -1.972482 1.757840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343568 0.000000 3 C 2.485750 1.487074 0.000000 4 C 2.942958 2.485390 1.343416 0.000000 5 H 2.639450 2.187469 3.497086 4.654344 0.000000 6 H 1.080271 2.142267 2.772813 2.706152 3.719705 7 C 2.442350 1.473384 2.525298 3.777341 1.089965 8 C 3.778371 2.526077 1.473173 2.441371 3.922246 9 H 4.022985 3.486407 2.137644 1.080446 5.609909 10 C 4.216984 2.875218 2.468895 3.673544 3.442363 11 C 3.674202 2.468660 2.873049 4.214381 2.130157 12 H 4.654810 3.497650 2.187208 2.637915 5.012467 13 H 5.302568 3.962030 3.470256 4.572031 4.305717 14 H 4.572863 3.470237 3.960415 5.300523 2.493612 15 S 3.439087 3.670660 4.051917 4.109445 4.544939 16 O 3.505255 4.166970 4.880603 4.932206 4.729621 17 O 3.860962 3.882299 3.727457 3.439335 5.267988 18 H 2.705405 2.772582 2.142599 1.080683 4.920909 19 H 1.080275 2.139082 3.487413 4.022521 2.444063 6 7 8 9 10 6 H 0.000000 7 C 3.453273 0.000000 8 C 4.218194 2.832367 0.000000 9 H 3.728103 4.661014 2.702605 0.000000 10 C 4.917698 2.438852 1.346785 4.043146 0.000000 11 C 4.599789 1.346883 2.437174 4.874287 1.458189 12 H 4.920317 3.922651 1.090405 2.439242 2.130415 13 H 5.999871 3.393833 2.134009 4.764558 1.088504 14 H 5.560189 2.133898 3.392556 5.932289 2.183589 15 S 3.499113 4.352218 5.029944 4.827346 5.500676 16 O 3.493974 4.820309 6.020267 5.768804 6.428856 17 O 3.696544 4.797889 4.638738 3.904531 5.377771 18 H 2.097247 4.217926 3.452973 1.799437 4.600177 19 H 1.797533 2.706408 4.663682 5.102710 4.879469 11 12 13 14 15 11 C 0.000000 12 H 3.441551 0.000000 13 H 2.184028 2.494409 0.000000 14 H 1.088980 4.305389 2.457694 0.000000 15 S 5.185189 5.655631 6.413881 5.943991 0.000000 16 O 5.877053 6.742409 7.404863 6.578182 1.407692 17 O 5.440182 5.016976 6.234216 6.314951 1.407092 18 H 4.916177 3.718564 5.560296 5.998983 3.840896 19 H 4.047155 5.611896 5.937126 4.768888 3.743130 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 4.439276 3.229230 0.000000 19 H 3.449302 4.480919 3.725991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486943 0.5511787 0.5055555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0093067952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\kz1015\Desktop\computational ts\EX3\EXO IRC.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) = -0.132855767956E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=1.50D-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 0.000129921 0.000028694 0.000132668 2 6 0.000049893 -0.000006027 0.000082857 3 6 0.000067110 -0.000003236 0.000034489 4 6 0.000074522 0.000013248 0.000011412 5 1 -0.000001592 0.000001888 0.000002882 6 1 0.000018354 0.000000245 0.000012084 7 6 0.000006666 -0.000003716 0.000031188 8 6 0.000063730 -0.000031591 0.000012552 9 1 0.000006437 -0.000000217 -0.000001099 10 6 0.000020218 -0.000037980 -0.000004364 11 6 -0.000014644 -0.000029522 -0.000005761 12 1 0.000007144 -0.000004562 0.000001338 13 1 0.000000182 -0.000004934 -0.000001118 14 1 -0.000007267 -0.000000060 -0.000000784 15 16 -0.000315186 0.000092013 -0.000170923 16 8 0.000212407 -0.000042621 -0.000166055 17 8 -0.000336209 0.000022075 0.000013022 18 1 0.000007227 0.000002703 0.000001391 19 1 0.000011086 0.000003600 0.000014220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336209 RMS 0.000082909 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048835581 at pt 381 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 12.11727 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11727 2 -0.00952 -11.84800 3 -0.00948 -11.57874 4 -0.00943 -11.30946 5 -0.00938 -11.04019 6 -0.00933 -10.77091 7 -0.00928 -10.50164 8 -0.00922 -10.23237 9 -0.00917 -9.96310 10 -0.00910 -9.69383 11 -0.00904 -9.42456 12 -0.00897 -9.15529 13 -0.00890 -8.88602 14 -0.00882 -8.61674 15 -0.00874 -8.34747 16 -0.00865 -8.07818 17 -0.00856 -7.80890 18 -0.00846 -7.53961 19 -0.00835 -7.27032 20 -0.00823 -7.00103 21 -0.00811 -6.73174 22 -0.00798 -6.46244 23 -0.00784 -6.19315 24 -0.00768 -5.92386 25 -0.00752 -5.65456 26 -0.00734 -5.38527 27 -0.00716 -5.11598 28 -0.00695 -4.84669 29 -0.00673 -4.57741 30 -0.00649 -4.30812 31 -0.00623 -4.03884 32 -0.00595 -3.76955 33 -0.00564 -3.50027 34 -0.00531 -3.23099 35 -0.00494 -2.96172 36 -0.00454 -2.69245 37 -0.00411 -2.42318 38 -0.00365 -2.15392 39 -0.00315 -1.88466 40 -0.00262 -1.61540 41 -0.00207 -1.34614 42 -0.00151 -1.07689 43 -0.00098 -0.80764 44 -0.00050 -0.53841 45 -0.00014 -0.26921 46 0.00000 0.00000 47 -0.00020 0.26921 48 -0.00092 0.53837 49 -0.00238 0.80758 50 -0.00480 1.07682 51 -0.00831 1.34607 52 -0.01288 1.61534 53 -0.01837 1.88461 54 -0.02449 2.15389 55 -0.03093 2.42315 56 -0.03737 2.69241 57 -0.04349 2.96164 58 -0.04901 3.23079 59 -0.05369 3.49973 60 -0.05743 3.76822 61 -0.06032 4.03630 62 -0.06254 4.30450 63 -0.06427 4.57274 64 -0.06564 4.84101 65 -0.06675 5.10959 66 -0.06768 5.37843 67 -0.06846 5.64736 68 -0.06912 5.91630 69 -0.06967 6.18517 70 -0.07015 6.45401 71 -0.07056 6.72286 72 -0.07093 6.99180 73 -0.07126 7.26083 74 -0.07156 7.52994 75 -0.07184 7.79910 76 -0.07210 8.06829 77 -0.07234 8.33749 78 -0.07257 8.60672 79 -0.07278 8.87595 80 -0.07299 9.14519 81 -0.07318 9.41444 82 -0.07336 9.68369 83 -0.07353 9.95296 84 -0.07370 10.22223 85 -0.07385 10.49151 86 -0.07400 10.76080 87 -0.07414 11.03008 88 -0.07427 11.29937 89 -0.07439 11.56867 90 -0.07450 11.83796 91 -0.07460 12.10725 92 -0.07470 12.37654 93 -0.07479 12.64584 94 -0.07487 12.91513 95 -0.07494 13.18442 96 -0.07500 13.45371 97 -0.07506 13.72301 98 -0.07510 13.99230 99 -0.07514 14.26160 -------------------------------------------------------------------------- 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 -0.212388 -0.941707 1.649948 2 6 0 0.826602 -0.550238 0.893359 3 6 0 1.229406 0.874509 0.754659 4 6 0 0.518755 1.885165 1.282214 5 1 0 1.291914 -2.582720 0.231903 6 1 0 -0.823048 -0.265281 2.230058 7 6 0 1.625857 -1.547640 0.160392 8 6 0 2.456815 1.154706 -0.010320 9 1 0 0.797285 2.924166 1.180916 10 6 0 3.155846 0.181514 -0.625206 11 6 0 2.719817 -1.207816 -0.548033 12 1 0 2.768473 2.198483 -0.059125 13 1 0 4.059990 0.391176 -1.193895 14 1 0 3.314584 -1.948037 -1.081141 15 16 0 -2.329945 -0.091864 -0.923190 16 8 0 -3.147651 -1.029142 -0.264053 17 8 0 -2.099732 1.295181 -0.868244 18 1 0 -0.398124 1.750740 1.838215 19 1 0 -0.517111 -1.972482 1.757840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343568 0.000000 3 C 2.485750 1.487074 0.000000 4 C 2.942958 2.485390 1.343416 0.000000 5 H 2.639450 2.187469 3.497086 4.654344 0.000000 6 H 1.080271 2.142267 2.772813 2.706152 3.719705 7 C 2.442350 1.473384 2.525298 3.777341 1.089965 8 C 3.778371 2.526077 1.473173 2.441371 3.922246 9 H 4.022985 3.486407 2.137644 1.080446 5.609909 10 C 4.216984 2.875218 2.468895 3.673544 3.442363 11 C 3.674202 2.468660 2.873049 4.214381 2.130157 12 H 4.654810 3.497650 2.187208 2.637915 5.012467 13 H 5.302568 3.962030 3.470256 4.572031 4.305717 14 H 4.572863 3.470237 3.960415 5.300523 2.493612 15 S 3.439087 3.670660 4.051917 4.109445 4.544939 16 O 3.505255 4.166970 4.880603 4.932206 4.729621 17 O 3.860962 3.882299 3.727457 3.439335 5.267988 18 H 2.705405 2.772582 2.142599 1.080683 4.920909 19 H 1.080275 2.139082 3.487413 4.022521 2.444063 6 7 8 9 10 6 H 0.000000 7 C 3.453273 0.000000 8 C 4.218194 2.832367 0.000000 9 H 3.728103 4.661014 2.702605 0.000000 10 C 4.917698 2.438852 1.346785 4.043146 0.000000 11 C 4.599789 1.346883 2.437174 4.874287 1.458189 12 H 4.920317 3.922651 1.090405 2.439242 2.130415 13 H 5.999871 3.393833 2.134009 4.764558 1.088504 14 H 5.560189 2.133898 3.392556 5.932289 2.183589 15 S 3.499113 4.352218 5.029944 4.827346 5.500676 16 O 3.493974 4.820309 6.020267 5.768804 6.428856 17 O 3.696544 4.797889 4.638738 3.904531 5.377771 18 H 2.097247 4.217926 3.452973 1.799437 4.600177 19 H 1.797533 2.706408 4.663682 5.102710 4.879469 11 12 13 14 15 11 C 0.000000 12 H 3.441551 0.000000 13 H 2.184028 2.494409 0.000000 14 H 1.088980 4.305389 2.457694 0.000000 15 S 5.185189 5.655631 6.413881 5.943991 0.000000 16 O 5.877053 6.742409 7.404863 6.578182 1.407692 17 O 5.440182 5.016976 6.234216 6.314951 1.407092 18 H 4.916177 3.718564 5.560296 5.998983 3.840896 19 H 4.047155 5.611896 5.937126 4.768888 3.743130 16 17 18 19 16 O 0.000000 17 O 2.620240 0.000000 18 H 4.439276 3.229230 0.000000 19 H 3.449302 4.480919 3.725991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486943 0.5511787 0.5055555 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01228 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52335 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.389937 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.930889 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968036 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.330068 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847520 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838013 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.188133 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.149573 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842796 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155891 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.123515 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849363 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.851858 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854834 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854293 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576602 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.570557 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840998 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.837126 Mulliken charges: 1 1 C -0.389937 2 C 0.069111 3 C 0.031964 4 C -0.330068 5 H 0.152480 6 H 0.161987 7 C -0.188133 8 C -0.149573 9 H 0.157204 10 C -0.155891 11 C -0.123515 12 H 0.150637 13 H 0.148142 14 H 0.145166 15 S 1.145707 16 O -0.576602 17 O -0.570557 18 H 0.159002 19 H 0.162874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065076 2 C 0.069111 3 C 0.031964 4 C -0.013862 7 C -0.035653 8 C 0.001064 10 C -0.007749 11 C 0.021651 15 S 1.145707 16 O -0.576602 17 O -0.570557 APT charges: 1 1 C -0.389937 2 C 0.069111 3 C 0.031964 4 C -0.330068 5 H 0.152480 6 H 0.161987 7 C -0.188133 8 C -0.149573 9 H 0.157204 10 C -0.155891 11 C -0.123515 12 H 0.150637 13 H 0.148142 14 H 0.145166 15 S 1.145707 16 O -0.576602 17 O -0.570557 18 H 0.159002 19 H 0.162874 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065076 2 C 0.069111 3 C 0.031964 4 C -0.013862 7 C -0.035653 8 C 0.001064 10 C -0.007749 11 C 0.021651 15 S 1.145707 16 O -0.576602 17 O -0.570557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1586 Z= -1.4935 Tot= 1.9092 N-N= 3.220093067952D+02 E-N=-5.727546043987D+02 KE=-3.406295035830D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.258 13.842 114.519 -39.663 -1.434 43.583 This type of calculation cannot be archived. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 4 minutes 57.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:15:34 2017.