Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2864. 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-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65581 -0.72867 -0.64615 C 0.65665 0.73109 -0.64429 C 1.80267 1.41325 -0.05687 C 2.8535 0.72235 0.44725 C 2.85251 -0.72559 0.44552 C 1.80079 -1.41383 -0.06042 C -0.48621 -1.41061 -0.99233 C -0.48416 1.4156 -0.98895 H 1.78555 2.503 -0.05536 H 3.7207 1.22913 0.86942 H 3.71895 -1.23458 0.86658 H 1.78225 -2.50356 -0.06175 H -1.17749 -1.08857 -1.76545 H -1.1773 1.09622 -1.76139 S -1.81077 -0.00026 0.3702 O -3.12588 0.00015 -0.18046 O -1.42239 -0.00308 1.74018 H -0.59996 2.46764 -0.75473 H -0.60363 -2.46312 -0.76097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655813 -0.728674 -0.646149 2 6 0 0.656654 0.731087 -0.644286 3 6 0 1.802668 1.413252 -0.056871 4 6 0 2.853502 0.722349 0.447249 5 6 0 2.852513 -0.725592 0.445517 6 6 0 1.800786 -1.413834 -0.060420 7 6 0 -0.486211 -1.410612 -0.992326 8 6 0 -0.484163 1.415601 -0.988945 9 1 0 1.785551 2.503003 -0.055363 10 1 0 3.720698 1.229128 0.869421 11 1 0 3.718954 -1.234577 0.866581 12 1 0 1.782254 -2.503564 -0.061745 13 1 0 -1.177491 -1.088574 -1.765452 14 1 0 -1.177297 1.096216 -1.761394 15 16 0 -1.810769 -0.000261 0.370204 16 8 0 -3.125882 0.000151 -0.180458 17 8 0 -1.422388 -0.003080 1.740181 18 1 0 -0.599956 2.467637 -0.754733 19 1 0 -0.603634 -2.463115 -0.760970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459762 0.000000 3 C 2.500074 1.457310 0.000000 4 C 2.851460 2.453093 1.354893 0.000000 5 C 2.453005 2.851558 2.434999 1.447942 0.000000 6 C 1.457219 2.500125 2.827089 2.434998 1.354909 7 C 1.374444 2.452376 3.753432 4.216110 3.699152 8 C 2.452544 1.374341 2.469486 3.699089 4.216135 9 H 3.474057 2.181954 1.089886 2.136321 3.437021 10 H 3.939982 3.453653 2.137933 1.089533 2.180452 11 H 3.453567 3.940081 3.396456 2.180460 1.089532 12 H 2.181887 3.474089 3.916872 3.437028 2.136341 13 H 2.177928 2.816428 4.249674 4.942104 4.610973 14 H 2.816787 2.178216 3.447623 4.611423 4.942551 15 S 2.765427 2.766268 3.903503 4.720543 4.719955 16 O 3.879339 3.880333 5.128619 6.055462 6.054730 17 O 3.246533 3.247630 3.954286 4.525611 4.524705 18 H 3.435862 2.146363 2.715021 4.051810 4.853540 19 H 2.146550 3.435821 4.616521 4.853737 4.052104 6 7 8 9 10 6 C 0.000000 7 C 2.469578 0.000000 8 C 3.753512 2.826216 0.000000 9 H 3.916870 4.621167 2.684329 0.000000 10 H 3.396456 5.304000 4.600995 2.494549 0.000000 11 H 2.137951 4.601080 5.304019 4.307845 2.463707 12 H 1.089888 2.684485 4.621277 5.006572 4.307856 13 H 3.447182 1.085956 2.711929 4.960186 6.025492 14 H 4.250017 2.711688 1.085872 3.697034 5.561403 15 S 3.902173 2.366439 2.368931 4.402381 5.688387 16 O 5.126970 3.101168 3.104163 5.513809 7.034791 17 O 3.952372 3.213124 3.215750 4.449191 5.359841 18 H 4.616433 3.887185 1.083994 2.486164 4.779104 19 H 2.715326 1.084009 3.887246 5.555935 5.915292 11 12 13 14 15 11 H 0.000000 12 H 2.494579 0.000000 13 H 5.560943 3.696607 0.000000 14 H 6.025954 4.960460 2.184794 0.000000 15 S 5.687509 4.400332 2.479212 2.479367 0.000000 16 O 7.033678 5.511123 2.737472 2.738193 1.425746 17 O 5.358466 4.446244 3.678007 3.678253 1.423968 18 H 5.915068 5.555897 3.741889 1.796520 2.970197 19 H 4.779435 2.486567 1.796569 3.741494 2.966880 16 17 18 19 16 O 0.000000 17 O 2.567247 0.000000 18 H 3.577510 3.606305 0.000000 19 H 3.573011 3.602483 4.930757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0055762 0.7010682 0.6545814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7108129072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400184400280E-02 A.U. after 22 cycles NFock= 21 Conv=0.42D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=6.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.24D-04 Max=5.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.67D-05 Max=8.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=6.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.62D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17912 -1.10954 -1.09175 -1.03168 -0.99731 Alpha occ. eigenvalues -- -0.91014 -0.85900 -0.78219 -0.73675 -0.73127 Alpha occ. eigenvalues -- -0.64088 -0.61988 -0.60119 -0.55498 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53718 -0.53273 -0.52193 -0.51227 Alpha occ. eigenvalues -- -0.48193 -0.46680 -0.44362 -0.43516 -0.43167 Alpha occ. eigenvalues -- -0.41524 -0.39889 -0.32955 -0.32934 Alpha virt. eigenvalues -- -0.05486 -0.01560 0.01624 0.02778 0.04680 Alpha virt. eigenvalues -- 0.08205 0.10197 0.13078 0.13407 0.14858 Alpha virt. eigenvalues -- 0.15966 0.16991 0.17578 0.18356 0.19660 Alpha virt. eigenvalues -- 0.19752 0.20189 0.20424 0.20816 0.21387 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22059 0.28945 0.29285 Alpha virt. eigenvalues -- 0.30115 0.30200 0.33734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948776 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948912 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172111 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125589 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125464 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172206 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412914 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412532 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844524 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849776 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844504 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824267 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824343 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.658957 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.673047 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.644077 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834139 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.834091 Mulliken charges: 1 1 C 0.051224 2 C 0.051088 3 C -0.172111 4 C -0.125589 5 C -0.125464 6 C -0.172206 7 C -0.412914 8 C -0.412532 9 H 0.155476 10 H 0.150232 11 H 0.150224 12 H 0.155496 13 H 0.175733 14 H 0.175657 15 S 1.341043 16 O -0.673047 17 O -0.644077 18 H 0.165861 19 H 0.165909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051224 2 C 0.051088 3 C -0.016635 4 C 0.024643 5 C 0.024760 6 C -0.016711 7 C -0.071272 8 C -0.071014 15 S 1.341043 16 O -0.673047 17 O -0.644077 APT charges: 1 1 C 0.051224 2 C 0.051088 3 C -0.172111 4 C -0.125589 5 C -0.125464 6 C -0.172206 7 C -0.412914 8 C -0.412532 9 H 0.155476 10 H 0.150232 11 H 0.150224 12 H 0.155496 13 H 0.175733 14 H 0.175657 15 S 1.341043 16 O -0.673047 17 O -0.644077 18 H 0.165861 19 H 0.165909 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051224 2 C 0.051088 3 C -0.016635 4 C 0.024643 5 C 0.024760 6 C -0.016711 7 C -0.071272 8 C -0.071014 15 S 1.341043 16 O -0.673047 17 O -0.644077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2229 Y= 0.0063 Z= -1.9539 Tot= 3.7689 N-N= 3.377108129072D+02 E-N=-6.035201625626D+02 KE=-3.434119424880D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.117 -0.043 83.365 27.233 -0.012 56.608 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059029 -0.000005754 0.000015500 2 6 -0.000026551 0.000024389 -0.000010511 3 6 -0.000038467 0.000022066 -0.000028578 4 6 0.000034077 -0.000010400 0.000014014 5 6 0.000036178 0.000008391 0.000005575 6 6 -0.000016522 -0.000026322 -0.000018000 7 6 -0.000015996 0.000027736 -0.000000908 8 6 -0.000047335 -0.000060627 0.000087448 9 1 -0.000000642 0.000003747 -0.000010562 10 1 -0.000000085 -0.000001933 0.000010343 11 1 0.000001661 0.000002036 0.000006266 12 1 -0.000002851 -0.000004169 -0.000002586 13 1 0.000003257 -0.000001079 0.000012339 14 1 0.000038609 -0.000002024 -0.000013761 15 16 0.000044337 0.000006593 -0.000037093 16 8 0.000006671 0.000009979 -0.000020030 17 8 0.000021574 0.000002729 -0.000010064 18 1 0.000006417 0.000002951 -0.000005056 19 1 0.000014696 0.000001692 0.000005664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087448 RMS 0.000024315 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 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701508 -0.725839 -0.664355 2 6 0 0.702341 0.728312 -0.662499 3 6 0 1.844998 1.412610 -0.078345 4 6 0 2.897444 0.721195 0.426841 5 6 0 2.896459 -0.724366 0.425111 6 6 0 1.843120 -1.413116 -0.081900 7 6 0 -0.454999 -1.401887 -0.999788 8 6 0 -0.452942 1.406933 -0.996460 9 1 0 1.828158 2.502228 -0.076685 10 1 0 3.763792 1.229573 0.848759 11 1 0 3.762048 -1.234947 0.845918 12 1 0 1.824869 -2.502714 -0.083071 13 1 0 -1.125665 -1.091543 -1.796556 14 1 0 -1.125491 1.099226 -1.792531 15 16 0 -1.758976 -0.000224 0.341194 16 8 0 -3.080326 0.000194 -0.198872 17 8 0 -1.379890 -0.003030 1.716000 18 1 0 -0.570628 2.457311 -0.754959 19 1 0 -0.574256 -2.452774 -0.761201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454153 0.000000 3 C 2.494782 1.454360 0.000000 4 C 2.847236 2.450549 1.356802 0.000000 5 C 2.450458 2.847336 2.434277 1.445563 0.000000 6 C 1.454263 2.494832 2.825728 2.434276 1.356819 7 C 1.380966 2.447642 3.749725 4.216827 3.704274 8 C 2.447808 1.380845 2.474569 3.704202 4.216845 9 H 3.469165 2.181151 1.089749 2.137519 3.435691 10 H 3.935827 3.450746 2.138877 1.089505 2.179363 11 H 3.450655 3.935927 3.396896 2.179371 1.089503 12 H 2.181081 3.469198 3.915378 3.435698 2.137539 13 H 2.180408 2.817723 4.248278 4.941146 4.609566 14 H 2.818080 2.180716 3.443900 4.610047 4.941610 15 S 2.755290 2.756129 3.893679 4.712752 4.712165 16 O 3.878926 3.879907 5.125257 6.053520 6.052793 17 O 3.243572 3.244659 3.952672 4.525707 4.524808 18 H 3.429137 2.149054 2.717435 4.054414 4.851425 19 H 2.149246 3.429104 4.610886 4.851621 4.054700 6 7 8 9 10 6 C 0.000000 7 C 2.474671 0.000000 8 C 3.749799 2.808823 0.000000 9 H 3.915375 4.615955 2.692411 0.000000 10 H 3.396897 5.304706 4.606206 2.494549 0.000000 11 H 2.138896 4.606299 5.304718 4.307854 2.464522 12 H 1.089751 2.692580 4.616063 5.004946 4.307864 13 H 3.443419 1.086712 2.708338 4.959659 6.024289 14 H 4.248621 2.708057 1.086617 3.692775 5.558642 15 S 3.892347 2.337359 2.339900 4.393679 5.680756 16 O 5.123617 3.082149 3.085159 5.510746 7.032130 17 O 3.950770 3.191823 3.194474 4.447652 5.359933 18 H 4.610791 3.868684 1.084189 2.493241 4.781888 19 H 2.717728 1.084209 3.868773 5.549072 5.913570 11 12 13 14 15 11 H 0.000000 12 H 2.494578 0.000000 13 H 5.558145 3.692300 0.000000 14 H 6.024768 4.959924 2.190774 0.000000 15 S 5.679876 4.391628 2.482344 2.482514 0.000000 16 O 7.031020 5.508075 2.750488 2.751182 1.427459 17 O 5.358563 4.444723 3.686128 3.686391 1.426116 18 H 5.913346 5.549025 3.739967 1.796892 2.941632 19 H 4.782203 2.493623 1.796931 3.739547 2.938339 16 17 18 19 16 O 0.000000 17 O 2.560903 0.000000 18 H 3.556014 3.579639 0.000000 19 H 3.551571 3.575867 4.910090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0210376 0.7029214 0.6560353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0017218392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.082140 0.000067 -0.037850 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369156901178E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.68D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.45D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.64D-08 Max=6.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.62D-08 Max=2.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.59D-09 Max=3.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000993997 0.000968201 0.000658897 2 6 0.001024916 -0.000953468 0.000630232 3 6 -0.000564524 -0.000117431 -0.000523813 4 6 0.000265670 -0.000540502 0.000010829 5 6 0.000268921 0.000538027 0.000003335 6 6 -0.000541548 0.000114782 -0.000514391 7 6 -0.003587808 0.002040614 0.002790385 8 6 -0.003617704 -0.002075697 0.002867719 9 1 -0.000019040 -0.000012980 -0.000026142 10 1 -0.000015137 0.000002768 0.000005885 11 1 -0.000013401 -0.000002620 0.000001778 12 1 -0.000021108 0.000012581 -0.000018240 13 1 0.000368218 -0.000214737 -0.000115867 14 1 0.000403612 0.000210701 -0.000143022 15 16 0.005094620 0.000007705 -0.005453034 16 8 0.000677911 0.000012064 0.000488237 17 8 -0.000294393 0.000006958 -0.001254218 18 1 -0.000216327 -0.000201232 0.000290467 19 1 -0.000206873 0.000204268 0.000300963 ------------------------------------------------------------------- Cartesian Forces: Max 0.005453034 RMS 0.001425843 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 = 0.000004842 at pt 43 Maximum DWI gradient std dev = 0.054252418 at pt 41 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.24432 # 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 0.704414 -0.722522 -0.662046 2 6 0 0.705286 0.724996 -0.660201 3 6 0 1.843524 1.411880 -0.080109 4 6 0 2.898057 0.719583 0.426699 5 6 0 2.897090 -0.722747 0.424941 6 6 0 1.841650 -1.412374 -0.083642 7 6 0 -0.468091 -1.393116 -0.987638 8 6 0 -0.466154 1.397997 -0.984156 9 1 0 1.827232 2.501335 -0.077884 10 1 0 3.763064 1.230008 0.848780 11 1 0 3.761379 -1.235372 0.845821 12 1 0 1.823893 -2.501810 -0.084109 13 1 0 -1.114964 -1.097060 -1.809478 14 1 0 -1.114271 1.104521 -1.805867 15 16 0 -1.751047 -0.000193 0.332693 16 8 0 -3.078300 0.000240 -0.197342 17 8 0 -1.380839 -0.003003 1.712242 18 1 0 -0.582591 2.447681 -0.738392 19 1 0 -0.585776 -2.443356 -0.744725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447519 0.000000 3 C 2.488352 1.450484 0.000000 4 C 2.842023 2.447371 1.359474 0.000000 5 C 2.447319 2.842094 2.433457 1.442331 0.000000 6 C 1.450431 2.488391 2.824257 2.433450 1.359484 7 C 1.389415 2.443445 3.746355 4.218387 3.710690 8 C 2.443478 1.389298 2.480344 3.710616 4.218355 9 H 3.463411 2.180192 1.089579 2.139138 3.433968 10 H 3.930687 3.447037 2.140220 1.089460 2.177797 11 H 3.446986 3.930757 3.397567 2.177805 1.089458 12 H 2.180162 3.463443 3.913741 3.433966 2.139147 13 H 2.183350 2.820289 4.247134 4.940143 4.607528 14 H 2.820289 2.183433 3.438207 4.607744 4.940287 15 S 2.746007 2.746872 3.883979 4.705431 4.704867 16 O 3.879080 3.880081 5.121603 6.051753 6.051052 17 O 3.240869 3.241973 3.951068 4.525893 4.525026 18 H 3.422338 2.152297 2.718870 4.056928 4.849035 19 H 2.152370 3.422344 4.605004 4.849073 4.056966 6 7 8 9 10 6 C 0.000000 7 C 2.480419 0.000000 8 C 3.746340 2.791115 0.000000 9 H 3.913739 4.611171 2.701536 0.000000 10 H 3.397562 5.306211 4.612391 2.494479 0.000000 11 H 2.140232 4.612469 5.306174 4.307800 2.465382 12 H 1.089581 2.701621 4.611170 5.003150 4.307799 13 H 3.437949 1.086975 2.706920 4.960179 6.023017 14 H 4.247151 2.706518 1.086920 3.686388 5.554394 15 S 3.882661 2.308568 2.310839 4.385236 5.673196 16 O 5.119991 3.062548 3.065307 5.507629 7.029292 17 O 3.949172 3.170942 3.173329 4.446120 5.359629 18 H 4.604960 3.850578 1.084340 2.499279 4.783989 19 H 2.718888 1.084371 3.850666 5.542315 5.911452 11 12 13 14 15 11 H 0.000000 12 H 2.494492 0.000000 13 H 5.554139 3.686068 0.000000 14 H 6.023165 4.960129 2.201584 0.000000 15 S 5.672372 4.383150 2.489300 2.489843 0.000000 16 O 7.028238 5.504958 2.767261 2.768429 1.429174 17 O 5.358342 4.443109 3.697318 3.697941 1.428362 18 H 5.911403 5.542265 3.741100 1.796180 2.916264 19 H 4.784017 2.499267 1.796177 3.740690 2.913371 16 17 18 19 16 O 0.000000 17 O 2.554975 0.000000 18 H 3.537126 3.556496 0.000000 19 H 3.533194 3.553046 4.891042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0363034 0.7046332 0.6574510 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2762669979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000051 -0.000004 0.000042 Rot= 1.000000 0.000002 0.000019 -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) = 0.261524160146E-02 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=7.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.43D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.46D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.49D-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 0.002122150 0.001985818 0.001468788 2 6 0.002117805 -0.001995416 0.001467613 3 6 -0.001067045 -0.000385467 -0.001136559 4 6 0.000485289 -0.001139487 -0.000033823 5 6 0.000488641 0.001140606 -0.000034892 6 6 -0.001064577 0.000390328 -0.001135346 7 6 -0.008059005 0.004990254 0.006764046 8 6 -0.008084949 -0.005029386 0.006758510 9 1 -0.000045884 -0.000042861 -0.000041604 10 1 -0.000036903 0.000017817 -0.000002971 11 1 -0.000036441 -0.000017611 -0.000003858 12 1 -0.000045714 0.000043074 -0.000040713 13 1 0.000716405 -0.000395582 -0.000454230 14 1 0.000724943 0.000395750 -0.000448942 15 16 0.012013747 0.000018958 -0.012864658 16 8 0.001591063 0.000014849 0.001170563 17 8 -0.000737780 0.000013718 -0.002894209 18 1 -0.000544165 -0.000459561 0.000732321 19 1 -0.000537581 0.000454199 0.000729964 ------------------------------------------------------------------- Cartesian Forces: Max 0.012864658 RMS 0.003318990 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 = 0.000005589 at pt 69 Maximum DWI gradient std dev = 0.025012952 at pt 21 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.48862 # 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 0.707820 -0.719171 -0.659538 2 6 0 0.708684 0.721628 -0.657696 3 6 0 1.841875 1.411153 -0.082023 4 6 0 2.898813 0.717701 0.426596 5 6 0 2.897852 -0.720864 0.424839 6 6 0 1.840005 -1.411639 -0.085555 7 6 0 -0.481632 -1.384375 -0.975666 8 6 0 -0.479724 1.389201 -0.972193 9 1 0 1.826292 2.500428 -0.078696 10 1 0 3.762298 1.230476 0.848802 11 1 0 3.760620 -1.235835 0.845830 12 1 0 1.822958 -2.500899 -0.084908 13 1 0 -1.102875 -1.103867 -1.822736 14 1 0 -1.102149 1.111299 -1.819151 15 16 0 -1.743283 -0.000182 0.324375 16 8 0 -3.076250 0.000257 -0.195850 17 8 0 -1.381779 -0.002987 1.708558 18 1 0 -0.593534 2.438605 -0.723299 19 1 0 -0.596608 -2.434376 -0.729685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440800 0.000000 3 C 2.481508 1.446017 0.000000 4 C 2.836325 2.443843 1.362603 0.000000 5 C 2.443791 2.836392 2.432590 1.438567 0.000000 6 C 1.445963 2.481543 2.822795 2.432584 1.362613 7 C 1.399011 2.439919 3.743296 4.220483 3.717873 8 C 2.439928 1.398884 2.486505 3.717799 4.220438 9 H 3.457481 2.179087 1.089392 2.140966 3.431984 10 H 3.925053 3.442821 2.141753 1.089404 2.175945 11 H 3.442769 3.925119 3.398388 2.175953 1.089402 12 H 2.179057 3.457510 3.912100 3.431981 2.140973 13 H 2.186239 2.823384 4.245817 4.938736 4.604791 14 H 2.823350 2.186307 3.431443 4.604996 4.938858 15 S 2.737323 2.738177 3.874324 4.698389 4.697831 16 O 3.879660 3.880644 5.117766 6.050085 6.049393 17 O 3.238398 3.239484 3.949419 4.526177 4.525320 18 H 3.416012 2.155943 2.719946 4.059588 4.846674 19 H 2.156011 3.416040 4.599322 4.846704 4.059593 6 7 8 9 10 6 C 0.000000 7 C 2.486572 0.000000 8 C 3.743257 2.773579 0.000000 9 H 3.912098 4.606817 2.711249 0.000000 10 H 3.398383 5.308208 4.619087 2.494224 0.000000 11 H 2.141763 4.619158 5.308158 4.307672 2.466313 12 H 1.089394 2.711312 4.606789 5.001333 4.307669 13 H 3.431190 1.087269 2.706868 4.961113 6.021311 14 H 4.245802 2.706454 1.087189 3.678944 5.549326 15 S 3.873010 2.279881 2.282116 4.376915 5.665771 16 O 5.116167 3.042590 3.045295 5.504498 7.026412 17 O 3.947535 3.150168 3.152509 4.444444 5.359304 18 H 4.599262 3.832935 1.084504 2.504974 4.785849 19 H 2.719922 1.084541 3.833043 5.535930 5.909553 11 12 13 14 15 11 H 0.000000 12 H 2.494233 0.000000 13 H 5.549076 3.678620 0.000000 14 H 6.021435 4.961030 2.215169 0.000000 15 S 5.664954 4.374834 2.497664 2.498228 0.000000 16 O 7.025368 5.501847 2.785687 2.786861 1.430885 17 O 5.358029 4.441444 3.709416 3.710061 1.430615 18 H 5.909512 5.535855 3.743969 1.794804 2.892616 19 H 4.785831 2.504887 1.794804 3.743570 2.889845 16 17 18 19 16 O 0.000000 17 O 2.549120 0.000000 18 H 3.519606 3.535058 0.000000 19 H 3.515827 3.531739 4.872987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0514292 0.7062682 0.6588175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5407809056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000010 -0.000001 0.000015 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.574152539286E-03 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.80D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.91D-06 Max=1.34D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.20D-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 0.003451607 0.003032762 0.002563235 2 6 0.003445358 -0.003049998 0.002559773 3 6 -0.001740639 -0.000671163 -0.001981612 4 6 0.000843116 -0.001966960 -0.000062966 5 6 0.000848189 0.001967776 -0.000060869 6 6 -0.001735545 0.000677813 -0.001981465 7 6 -0.013465676 0.008558033 0.011418874 8 6 -0.013488181 -0.008601372 0.011401641 9 1 -0.000077933 -0.000073455 -0.000059303 10 1 -0.000067388 0.000036537 0.000007639 11 1 -0.000067082 -0.000036213 0.000007060 12 1 -0.000077315 0.000073640 -0.000058803 13 1 0.001159311 -0.000669668 -0.000862666 14 1 0.001161269 0.000667449 -0.000864615 15 16 0.019962113 0.000023121 -0.021404255 16 8 0.002745548 0.000018126 0.001872516 17 8 -0.001168125 0.000020617 -0.004835953 18 1 -0.000868103 -0.000742989 0.001172722 19 1 -0.000860523 0.000735945 0.001169046 ------------------------------------------------------------------- Cartesian Forces: Max 0.021404255 RMS 0.005545873 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 = 0.000003279 at pt 70 Maximum DWI gradient std dev = 0.010906575 at pt 23 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 0.73295 # 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 0.711355 -0.716077 -0.656834 2 6 0 0.712213 0.718517 -0.654996 3 6 0 1.840125 1.410460 -0.084083 4 6 0 2.899676 0.715659 0.426517 5 6 0 2.898721 -0.718821 0.424762 6 6 0 1.838260 -1.410940 -0.087616 7 6 0 -0.495391 -1.375588 -0.963791 8 6 0 -0.493503 1.380373 -0.960338 9 1 0 1.825390 2.499555 -0.079357 10 1 0 3.761455 1.230975 0.848962 11 1 0 3.759779 -1.236331 0.845985 12 1 0 1.822064 -2.500025 -0.085565 13 1 0 -1.090063 -1.111611 -1.835432 14 1 0 -1.089321 1.119025 -1.831878 15 16 0 -1.735627 -0.000174 0.316155 16 8 0 -3.074104 0.000269 -0.194451 17 8 0 -1.382639 -0.002971 1.704828 18 1 0 -0.603911 2.429820 -0.709180 19 1 0 -0.606899 -2.425670 -0.715608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434596 0.000000 3 C 2.474738 1.441150 0.000000 4 C 2.830595 2.440220 1.366056 0.000000 5 C 2.440169 2.830660 2.431746 1.434481 0.000000 6 C 1.441096 2.474771 2.821403 2.431740 1.366066 7 C 1.409047 2.436994 3.740400 4.222885 3.725509 8 C 2.436986 1.408914 2.492900 3.725436 4.222831 9 H 3.451789 2.177756 1.089205 2.142962 3.429886 10 H 3.919380 3.438369 2.143431 1.089345 2.173927 11 H 3.438316 3.919443 3.399353 2.173935 1.089343 12 H 2.177726 3.451816 3.910527 3.429883 2.142968 13 H 2.188755 2.826835 4.244298 4.936937 4.601430 14 H 2.826794 2.188831 3.423650 4.601647 4.937062 15 S 2.728910 2.729757 3.864723 4.691549 4.690994 16 O 3.880290 3.881260 5.113753 6.048424 6.047739 17 O 3.235858 3.236931 3.947683 4.526448 4.525599 18 H 3.410181 2.159554 2.720873 4.062422 4.844398 19 H 2.159619 3.410226 4.593762 4.844426 4.062407 6 7 8 9 10 6 C 0.000000 7 C 2.492963 0.000000 8 C 3.740346 2.755963 0.000000 9 H 3.910525 4.602715 2.721390 0.000000 10 H 3.399348 5.310460 4.626073 2.493876 0.000000 11 H 2.143440 4.626139 5.310400 4.307547 2.467308 12 H 1.089207 2.721441 4.602669 4.999585 4.307544 13 H 3.423381 1.087693 2.707703 4.962276 6.019211 14 H 4.244279 2.707290 1.087605 3.670523 5.543416 15 S 3.863413 2.251269 2.253489 4.368743 5.658402 16 O 5.112167 3.022355 3.025024 5.501338 7.023405 17 O 3.945811 3.129348 3.131663 4.442680 5.358809 18 H 4.593688 3.815459 1.084716 2.510586 4.787635 19 H 2.720819 1.084758 3.815588 5.529800 5.907745 11 12 13 14 15 11 H 0.000000 12 H 2.493883 0.000000 13 H 5.543151 3.670179 0.000000 14 H 6.019338 4.962186 2.230638 0.000000 15 S 5.657587 4.366669 2.506267 2.506864 0.000000 16 O 7.022368 5.498708 2.804553 2.805734 1.432564 17 O 5.357542 4.439697 3.721307 3.721990 1.432837 18 H 5.907706 5.529703 3.747868 1.792835 2.870011 19 H 4.787586 2.510447 1.792820 3.747486 2.867332 16 17 18 19 16 O 0.000000 17 O 2.543291 0.000000 18 H 3.502787 3.514588 0.000000 19 H 3.499127 3.511375 4.855495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0665566 0.7078745 0.6601542 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8027311148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000016 -0.000001 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.251591958857E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.94D-06 Max=1.26D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.55D-08 Max=7.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.49D-09 Max=4.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004667220 0.003716672 0.003798825 2 6 0.004660661 -0.003740059 0.003792492 3 6 -0.002421291 -0.000906158 -0.002903002 4 6 0.001249379 -0.002842562 -0.000106176 5 6 0.001256090 0.002842785 -0.000101539 6 6 -0.002413736 0.000914862 -0.002903023 7 6 -0.018918797 0.012217942 0.016133346 8 6 -0.018946857 -0.012273045 0.016103740 9 1 -0.000104748 -0.000099060 -0.000070137 10 1 -0.000101853 0.000058814 0.000025373 11 1 -0.000101548 -0.000058435 0.000024878 12 1 -0.000103795 0.000099219 -0.000069804 13 1 0.001605771 -0.000981880 -0.001204856 14 1 0.001608291 0.000979980 -0.001208284 15 16 0.027843665 0.000030334 -0.029984245 16 8 0.004070369 0.000021740 0.002475354 17 8 -0.001488574 0.000027929 -0.006970768 18 1 -0.001184723 -0.001020230 0.001586091 19 1 -0.001175524 0.001011153 0.001581736 ------------------------------------------------------------------- Cartesian Forces: Max 0.029984245 RMS 0.007784202 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 = 0.000003029 at pt 13 Maximum DWI gradient std dev = 0.007466782 at pt 12 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 0.97731 # 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 0.714731 -0.713459 -0.653970 2 6 0 0.715584 0.715881 -0.652137 3 6 0 1.838365 1.409821 -0.086238 4 6 0 2.900602 0.713561 0.426424 5 6 0 2.899652 -0.716723 0.424673 6 6 0 1.836505 -1.410294 -0.089771 7 6 0 -0.509183 -1.366660 -0.951878 8 6 0 -0.507315 1.371404 -0.948446 9 1 0 1.824547 2.498744 -0.079915 10 1 0 3.760551 1.231518 0.849227 11 1 0 3.758879 -1.236871 0.846246 12 1 0 1.821230 -2.499212 -0.086121 13 1 0 -1.077031 -1.119935 -1.846939 14 1 0 -1.076269 1.127339 -1.843420 15 16 0 -1.728011 -0.000165 0.307932 16 8 0 -3.071810 0.000281 -0.193141 17 8 0 -1.383406 -0.002956 1.700938 18 1 0 -0.614144 2.421099 -0.695485 19 1 0 -0.617055 -2.417025 -0.701951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429341 0.000000 3 C 2.468439 1.436117 0.000000 4 C 2.825185 2.436720 1.369653 0.000000 5 C 2.436670 2.825248 2.430957 1.430285 0.000000 6 C 1.436063 2.468470 2.820118 2.430950 1.369662 7 C 1.418938 2.434518 3.737534 4.225361 3.733291 8 C 2.434495 1.418800 2.499418 3.733219 4.225299 9 H 3.446662 2.176198 1.089029 2.145030 3.427782 10 H 3.914021 3.433919 2.145154 1.089291 2.171875 11 H 3.433867 3.914081 3.400423 2.171882 1.089288 12 H 2.176168 3.446687 3.909071 3.427778 2.145035 13 H 2.190619 2.830414 4.242554 4.934719 4.597478 14 H 2.830372 2.190705 3.415051 4.597707 4.934851 15 S 2.720483 2.721325 3.855187 4.684816 4.684265 16 O 3.880681 3.881639 5.109604 6.046680 6.046003 17 O 3.233045 3.234107 3.945851 4.526645 4.525804 18 H 3.404861 2.162827 2.721886 4.065440 4.842255 19 H 2.162890 3.404924 4.588348 4.842283 4.065407 6 7 8 9 10 6 C 0.000000 7 C 2.499477 0.000000 8 C 3.737468 2.738068 0.000000 9 H 3.909069 4.598692 2.731817 0.000000 10 H 3.400418 5.312734 4.633128 2.493447 0.000000 11 H 2.145162 4.633189 5.312667 4.307462 2.468392 12 H 1.089032 2.731855 4.598630 4.997961 4.307458 13 H 3.414768 1.088329 2.708992 4.963504 6.016714 14 H 4.242537 2.708591 1.088235 3.661344 5.536789 15 S 3.853882 2.222605 2.224812 4.360693 5.651049 16 O 5.108030 3.001878 3.004514 5.498132 7.020231 17 O 3.943991 3.108277 3.110568 4.440823 5.358138 18 H 4.588261 3.797877 1.085016 2.516380 4.789488 19 H 2.721806 1.085065 3.798026 5.523869 5.906052 11 12 13 14 15 11 H 0.000000 12 H 2.493451 0.000000 13 H 5.536510 3.660984 0.000000 14 H 6.016846 4.963413 2.247277 0.000000 15 S 5.650237 4.358626 2.514186 2.514825 0.000000 16 O 7.019201 5.495522 2.822956 2.824158 1.434180 17 O 5.356877 4.437856 3.732149 3.732876 1.435000 18 H 5.906014 5.523751 3.752204 1.790287 2.847817 19 H 4.789412 2.516194 1.790257 3.751845 2.845224 16 17 18 19 16 O 0.000000 17 O 2.537371 0.000000 18 H 3.486092 3.494374 0.000000 19 H 3.482539 3.491260 4.838129 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0818419 0.7094947 0.6614780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0689451519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000024 -0.000001 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.657912735437E-02 A.U. after 17 cycles NFock= 16 Conv=0.78D-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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=4.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=2.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=5.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=2.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.74D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.32D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.80D-08 Max=7.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.41D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=3.86D-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 0.005340231 0.003791805 0.004979038 2 6 0.005334745 -0.003820206 0.004971236 3 6 -0.002935085 -0.001029253 -0.003717430 4 6 0.001611172 -0.003537979 -0.000194253 5 6 0.001619264 0.003537712 -0.000187742 6 6 -0.002925466 0.001039563 -0.003717156 7 6 -0.023471723 0.015516374 0.020327834 8 6 -0.023509706 -0.015587102 0.020290877 9 1 -0.000119472 -0.000112759 -0.000075570 10 1 -0.000133379 0.000081646 0.000043799 11 1 -0.000133056 -0.000081218 0.000043285 12 1 -0.000118232 0.000112857 -0.000075373 13 1 0.001953225 -0.001259633 -0.001362782 14 1 0.001957138 0.001258191 -0.001367460 15 16 0.034667249 0.000039993 -0.037610482 16 8 0.005448051 0.000025546 0.002896231 17 8 -0.001634714 0.000035284 -0.009147446 18 1 -0.001480575 -0.001268380 0.001954212 19 1 -0.001469667 0.001257558 0.001949183 ------------------------------------------------------------------- Cartesian Forces: Max 0.037610482 RMS 0.009729336 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 = 0.000005133 at pt 27 Maximum DWI gradient std dev = 0.005903612 at pt 24 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.22166 # 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 0.717742 -0.711399 -0.650969 2 6 0 0.718593 0.713805 -0.649142 3 6 0 1.836666 1.409255 -0.088436 4 6 0 2.901555 0.711498 0.426285 5 6 0 2.900609 -0.714660 0.424538 6 6 0 1.834812 -1.409722 -0.091969 7 6 0 -0.522866 -1.357545 -0.939835 8 6 0 -0.521022 1.362246 -0.936424 9 1 0 1.823788 2.498019 -0.080410 10 1 0 3.759611 1.232110 0.849555 11 1 0 3.757941 -1.237460 0.846570 12 1 0 1.820480 -2.498487 -0.086615 13 1 0 -1.064232 -1.128538 -1.856795 14 1 0 -1.063444 1.135935 -1.853311 15 16 0 -1.720389 -0.000156 0.299630 16 8 0 -3.069332 0.000292 -0.191913 17 8 0 -1.384071 -0.002940 1.696799 18 1 0 -0.624534 2.412294 -0.681806 19 1 0 -0.627369 -2.408296 -0.688306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425206 0.000000 3 C 2.462846 1.431129 0.000000 4 C 2.820310 2.433489 1.373241 0.000000 5 C 2.433441 2.820371 2.430253 1.426159 0.000000 6 C 1.431077 2.462875 2.818980 2.430247 1.373249 7 C 1.428305 2.432327 3.734629 4.227751 3.740989 8 C 2.432288 1.428164 2.505990 3.740920 4.227684 9 H 3.442273 2.174473 1.088870 2.147086 3.425759 10 H 3.909190 3.429654 2.146841 1.089246 2.169894 11 H 3.429602 3.909249 3.401563 2.169901 1.089243 12 H 2.174445 3.442298 3.907776 3.425754 2.147090 13 H 2.191678 2.833923 4.240601 4.932104 4.593010 14 H 2.833883 2.191774 3.405895 4.593247 4.932242 15 S 2.711824 2.712663 3.845734 4.678125 4.677578 16 O 3.880614 3.881563 5.105360 6.044788 6.044117 17 O 3.229791 3.230844 3.943920 4.526722 4.525889 18 H 3.400017 2.165622 2.723174 4.068645 4.840296 19 H 2.165681 3.400097 4.583122 4.840323 4.068593 6 7 8 9 10 6 C 0.000000 7 C 2.506042 0.000000 8 C 3.734550 2.719793 0.000000 9 H 3.907774 4.594646 2.742422 0.000000 10 H 3.401558 5.314870 4.640094 2.492944 0.000000 11 H 2.146847 4.640148 5.314796 4.307440 2.469572 12 H 1.088873 2.742445 4.594569 4.996512 4.307436 13 H 3.405604 1.089191 2.710381 4.964688 6.013856 14 H 4.240588 2.710001 1.089091 3.651652 5.529610 15 S 3.844435 2.193818 2.196007 4.352758 5.643695 16 O 5.103798 2.981207 2.983806 5.494879 7.016872 17 O 3.942072 3.086821 3.089085 4.438877 5.357297 18 H 4.583022 3.780026 1.085424 2.522559 4.791516 19 H 2.723069 1.085479 3.780193 5.518119 5.904504 11 12 13 14 15 11 H 0.000000 12 H 2.492946 0.000000 13 H 5.529322 3.651282 0.000000 14 H 6.013993 4.964601 2.264477 0.000000 15 S 5.642886 4.350701 2.520706 2.521396 0.000000 16 O 7.015848 5.492289 2.840161 2.841394 1.435709 17 O 5.356044 4.435929 3.741297 3.742075 1.437080 18 H 5.904466 5.517981 3.756518 1.787221 2.825602 19 H 4.791414 2.522326 1.787175 3.756191 2.823092 16 17 18 19 16 O 0.000000 17 O 2.531274 0.000000 18 H 3.469119 3.473904 0.000000 19 H 3.465672 3.470888 4.820595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0974036 0.7111594 0.6628005 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3443214425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000017 -0.000001 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114283590890E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.86D-05 Max=3.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.59D-06 Max=9.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.90D-08 Max=8.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.08D-09 Max=2.49D-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 0.005328664 0.003337668 0.005989250 2 6 0.005324671 -0.003369669 0.005981509 3 6 -0.003201893 -0.001023099 -0.004317302 4 6 0.001870731 -0.003936024 -0.000341624 5 6 0.001879769 0.003935598 -0.000334049 6 6 -0.003190628 0.001034185 -0.004316571 7 6 -0.026676979 0.018185293 0.023709098 8 6 -0.026727870 -0.018273860 0.023670263 9 1 -0.000120305 -0.000112897 -0.000078837 10 1 -0.000157259 0.000102193 0.000057716 11 1 -0.000156871 -0.000101729 0.000057152 12 1 -0.000118815 0.000112930 -0.000078764 13 1 0.002145873 -0.001459768 -0.001314142 14 1 0.002151319 0.001458638 -0.001319592 15 16 0.039949185 0.000051598 -0.043774020 16 8 0.006769766 0.000029324 0.003111771 17 8 -0.001594918 0.000042290 -0.011235032 18 1 -0.001743451 -0.001474428 0.002269393 19 1 -0.001730989 0.001461755 0.002263782 ------------------------------------------------------------------- Cartesian Forces: Max 0.043774020 RMS 0.011236025 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 = 0.000005482 at pt 28 Maximum DWI gradient std dev = 0.004686113 at pt 24 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.46601 # 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 0.720274 -0.709882 -0.647841 2 6 0 0.721123 0.712272 -0.646017 3 6 0 1.835072 1.408779 -0.090640 4 6 0 2.902506 0.709531 0.426074 5 6 0 2.901565 -0.712694 0.424331 6 6 0 1.833224 -1.409241 -0.094171 7 6 0 -0.536346 -1.348248 -0.927620 8 6 0 -0.534529 1.352901 -0.924227 9 1 0 1.823134 2.497401 -0.080874 10 1 0 3.758657 1.232746 0.849908 11 1 0 3.756988 -1.238093 0.846921 12 1 0 1.819834 -2.497870 -0.087079 13 1 0 -1.052038 -1.137197 -1.864726 14 1 0 -1.051216 1.144589 -1.861277 15 16 0 -1.712745 -0.000146 0.291213 16 8 0 -3.066650 0.000303 -0.190771 17 8 0 -1.384620 -0.002924 1.692359 18 1 0 -0.635244 2.403337 -0.667888 19 1 0 -0.638004 -2.399417 -0.674423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422155 0.000000 3 C 2.458043 1.426341 0.000000 4 C 2.816055 2.430601 1.376720 0.000000 5 C 2.430553 2.816114 2.429660 1.422226 0.000000 6 C 1.426292 2.458072 2.818023 2.429653 1.376726 7 C 1.436969 2.430282 3.731670 4.229970 3.748457 8 C 2.430226 1.436827 2.512569 3.748393 4.229898 9 H 3.438665 2.172671 1.088731 2.149075 3.423880 10 H 3.904974 3.425682 2.148440 1.089212 2.168054 11 H 3.425631 3.905030 3.402750 2.168061 1.089208 12 H 2.172644 3.438689 3.906680 3.423876 2.149078 13 H 2.191917 2.837232 4.238488 4.929157 4.588133 14 H 2.837194 2.192018 3.396412 4.588374 4.929299 15 S 2.702801 2.703637 3.836390 4.671443 4.670900 16 O 3.879957 3.880898 5.101050 6.042708 6.042044 17 O 3.225973 3.227020 3.941878 4.526645 4.525820 18 H 3.395581 2.167928 2.724853 4.072028 4.838555 19 H 2.167984 3.395680 4.578129 4.838581 4.071958 6 7 8 9 10 6 C 0.000000 7 C 2.512612 0.000000 8 C 3.731579 2.701152 0.000000 9 H 3.906678 4.590549 2.753125 0.000000 10 H 3.402745 5.316783 4.646874 2.492380 0.000000 11 H 2.148445 4.646918 5.316704 4.307495 2.470841 12 H 1.088734 2.753130 4.590455 4.995276 4.307490 13 H 3.396117 1.090252 2.711631 4.965787 6.010711 14 H 4.238480 2.711281 1.090148 3.641679 5.522063 15 S 3.835097 2.164913 2.167077 4.344954 5.636346 16 O 5.099501 2.960401 2.962957 5.491590 7.013325 17 O 3.940043 3.064923 3.067154 4.436853 5.356295 18 H 4.578017 3.761865 1.085941 2.529240 4.793783 19 H 2.724722 1.086002 3.762048 5.512561 5.903119 11 12 13 14 15 11 H 0.000000 12 H 2.492380 0.000000 13 H 5.521770 3.641306 0.000000 14 H 6.010852 4.965704 2.281789 0.000000 15 S 5.635540 4.342908 2.525370 2.526114 0.000000 16 O 7.012308 5.489020 2.855643 2.856913 1.437138 17 O 5.355048 4.433924 3.748338 3.749169 1.439057 18 H 5.903081 5.512402 3.760521 1.783720 2.803143 19 H 4.793654 2.528959 1.783661 3.760233 2.800719 16 17 18 19 16 O 0.000000 17 O 2.524957 0.000000 18 H 3.451658 3.452885 0.000000 19 H 3.448318 3.449967 4.802760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1133097 0.7128861 0.6641274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6316468528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000001 -0.000001 0.000118 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168448504560E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.19D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.99D-08 Max=7.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004743781 0.002595489 0.006809069 2 6 0.004740739 -0.002629880 0.006802524 3 6 -0.003240584 -0.000904856 -0.004683512 4 6 0.002015677 -0.004040012 -0.000545293 5 6 0.002025318 0.004039782 -0.000537334 6 6 -0.003228029 0.000915953 -0.004682317 7 6 -0.028543280 0.020123711 0.026225447 8 6 -0.028608533 -0.020231340 0.026189749 9 1 -0.000109367 -0.000101709 -0.000082888 10 1 -0.000171992 0.000118458 0.000064173 11 1 -0.000171530 -0.000117942 0.000063545 12 1 -0.000107662 0.000101654 -0.000082929 13 1 0.002180129 -0.001574891 -0.001102417 14 1 0.002186861 0.001573843 -0.001107952 15 16 0.043630363 0.000064375 -0.048372650 16 8 0.007958749 0.000033010 0.003131301 17 8 -0.001387489 0.000048778 -0.013143239 18 1 -0.001963465 -0.001631612 0.002530403 19 1 -0.001949686 0.001617190 0.002524322 ------------------------------------------------------------------- Cartesian Forces: Max 0.048372650 RMS 0.012293457 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 = 0.000004980 at pt 29 Maximum DWI gradient std dev = 0.003784278 at pt 47 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.71036 # 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 0.722276 -0.708840 -0.644577 2 6 0 0.723124 0.711213 -0.642755 3 6 0 1.833604 1.408407 -0.092822 4 6 0 2.903440 0.707700 0.425774 5 6 0 2.902503 -0.710862 0.424034 6 6 0 1.831762 -1.408863 -0.096353 7 6 0 -0.549557 -1.338813 -0.915217 8 6 0 -0.547774 1.343413 -0.911838 9 1 0 1.822599 2.496903 -0.081339 10 1 0 3.757707 1.233416 0.850252 11 1 0 3.756041 -1.238759 0.847261 12 1 0 1.819309 -2.497372 -0.087545 13 1 0 -1.040735 -1.145764 -1.870613 14 1 0 -1.039877 1.153151 -1.867196 15 16 0 -1.705081 -0.000133 0.282666 16 8 0 -3.063758 0.000315 -0.189724 17 8 0 -1.385039 -0.002906 1.687583 18 1 0 -0.646343 2.394218 -0.653576 19 1 0 -0.649025 -2.390380 -0.660146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420054 0.000000 3 C 2.454020 1.421855 0.000000 4 C 2.812420 2.428074 1.380029 0.000000 5 C 2.428028 2.812478 2.429194 1.418563 0.000000 6 C 1.421809 2.454049 2.817273 2.429187 1.380034 7 C 1.444878 2.428282 3.728673 4.231980 3.755614 8 C 2.428208 1.444736 2.519121 3.755557 4.231904 9 H 3.435801 2.170881 1.088612 2.150960 3.422185 10 H 3.901372 3.422055 2.149926 1.089188 2.166391 11 H 3.422006 3.901426 3.403969 2.166399 1.089185 12 H 2.170855 3.435825 3.905808 3.422180 2.150962 13 H 2.191410 2.840281 4.236290 4.925976 4.582977 14 H 2.840245 2.191515 3.386806 4.583218 4.926119 15 S 2.693345 2.694178 3.827175 4.664758 4.664220 16 O 3.878640 3.879573 5.096692 6.040421 6.039764 17 O 3.221504 3.222544 3.939709 4.526386 4.525569 18 H 3.391484 2.169807 2.726978 4.075574 4.837052 19 H 2.169859 3.391603 4.573411 4.837078 4.075485 6 7 8 9 10 6 C 0.000000 7 C 2.519152 0.000000 8 C 3.728569 2.682228 0.000000 9 H 3.905806 4.586414 2.763862 0.000000 10 H 3.403963 5.318436 4.653410 2.491767 0.000000 11 H 2.149929 4.653441 5.318352 4.307629 2.472177 12 H 1.088615 2.763843 4.586302 4.994279 4.307624 13 H 3.386512 1.091470 2.712611 4.966810 6.007383 14 H 4.236286 2.712298 1.091363 3.631628 5.514325 15 S 3.825890 2.135935 2.138063 4.337305 5.629018 16 O 5.095157 2.939526 2.942030 5.488277 7.009599 17 O 3.937887 3.042572 3.044762 4.434757 5.355133 18 H 4.573284 3.743439 1.086557 2.536469 4.796313 19 H 2.726819 1.086623 3.743636 5.507221 5.901905 11 12 13 14 15 11 H 0.000000 12 H 2.491766 0.000000 13 H 5.514032 3.631258 0.000000 14 H 6.007524 4.966732 2.298917 0.000000 15 S 5.628216 4.335272 2.527930 2.528728 0.000000 16 O 7.008588 5.485730 2.869060 2.870372 1.438457 17 O 5.353894 4.431849 3.753055 3.753938 1.440912 18 H 5.901866 5.507039 3.764066 1.779884 2.780358 19 H 4.796156 2.536138 1.779814 3.763821 2.778026 16 17 18 19 16 O 0.000000 17 O 2.518410 0.000000 18 H 3.433631 3.431166 0.000000 19 H 3.430402 3.428349 4.784603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1295914 0.7146840 0.6654607 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9322450780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000025 -0.000001 0.000171 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.226261958912E-01 A.U. after 17 cycles NFock= 16 Conv=0.63D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.56D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.12D-08 Max=6.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.75D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003786684 0.001789645 0.007464357 2 6 0.003783559 -0.001825690 0.007459720 3 6 -0.003114300 -0.000707075 -0.004844435 4 6 0.002057758 -0.003911369 -0.000794311 5 6 0.002067733 0.003911703 -0.000786462 6 6 -0.003100654 0.000717525 -0.004842868 7 6 -0.029276432 0.021321495 0.027935425 8 6 -0.029356359 -0.021448429 0.027907151 9 1 -0.000090429 -0.000082754 -0.000089741 10 1 -0.000177748 0.000129448 0.000062066 11 1 -0.000177187 -0.000128871 0.000061396 12 1 -0.000088537 0.000082624 -0.000089880 13 1 0.002081460 -0.001617863 -0.000790388 14 1 0.002088968 0.001616592 -0.000795313 15 16 0.045839720 0.000077847 -0.051486771 16 8 0.008966652 0.000036553 0.002972455 17 8 -0.001038866 0.000054624 -0.014813333 18 1 -0.002133429 -0.001737625 0.002738713 19 1 -0.002118594 0.001721618 0.002732221 ------------------------------------------------------------------- Cartesian Forces: Max 0.051486771 RMS 0.012946691 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 = 0.000004348 at pt 67 Maximum DWI gradient std dev = 0.003164232 at pt 47 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.95471 # 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 0.723736 -0.708185 -0.641161 2 6 0 0.724582 0.710542 -0.639341 3 6 0 1.832266 1.408145 -0.094966 4 6 0 2.904342 0.706024 0.425365 5 6 0 2.903410 -0.709186 0.423629 6 6 0 1.830430 -1.408597 -0.098497 7 6 0 -0.562459 -1.329303 -0.902624 8 6 0 -0.560714 1.333843 -0.899255 9 1 0 1.822190 2.496530 -0.081836 10 1 0 3.756778 1.234107 0.850551 11 1 0 3.755116 -1.239447 0.847556 12 1 0 1.818911 -2.497000 -0.088043 13 1 0 -1.030534 -1.154160 -1.874453 14 1 0 -1.029638 1.161540 -1.871061 15 16 0 -1.697406 -0.000119 0.273991 16 8 0 -3.060660 0.000328 -0.188790 17 8 0 -1.385310 -0.002887 1.682452 18 1 0 -0.657838 2.384960 -0.638767 19 1 0 -0.660439 -2.381210 -0.645372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418728 0.000000 3 C 2.450718 1.417730 0.000000 4 C 2.809361 2.425897 1.383136 0.000000 5 C 2.425852 2.809417 2.428864 1.415212 0.000000 6 C 1.417686 2.450747 2.816744 2.428856 1.383140 7 C 1.452050 2.426264 3.725672 4.233771 3.762411 8 C 2.426170 1.451911 2.525619 3.762364 4.233691 9 H 3.433606 2.169173 1.088512 2.152723 3.420694 10 H 3.898339 3.418788 2.151288 1.089175 2.164922 11 H 3.418740 3.898392 3.405208 2.164930 1.089172 12 H 2.169149 3.433629 3.905174 3.420689 2.152725 13 H 2.190289 2.843069 4.234099 4.922671 4.577673 14 H 2.843035 2.190393 3.377250 4.577911 4.922813 15 S 2.683428 2.684258 3.818104 4.658072 4.657539 16 O 3.876633 3.877558 5.092295 6.037917 6.037267 17 O 3.216317 3.217351 3.937387 4.525918 4.525109 18 H 3.387668 2.171350 2.729561 4.079255 4.835794 19 H 2.171399 3.387809 4.568997 4.835820 4.079148 6 7 8 9 10 6 C 0.000000 7 C 2.525634 0.000000 8 C 3.725555 2.663148 0.000000 9 H 3.905171 4.582275 2.774572 0.000000 10 H 3.405201 5.319822 4.659668 2.491122 0.000000 11 H 2.151289 4.659684 5.319733 4.307842 2.473557 12 H 1.088514 2.774524 4.582143 4.993535 4.307836 13 H 3.376962 1.092804 2.713282 4.967801 6.003984 14 H 4.234097 2.713011 1.092696 3.621664 5.506561 15 S 3.816829 2.106954 2.109035 4.329831 5.621731 16 O 5.090774 2.918644 2.921087 5.484951 7.005705 17 O 3.935579 3.019781 3.021922 4.432590 5.353810 18 H 4.568855 3.724844 1.087260 2.544240 4.799100 19 H 2.729373 1.087331 3.725053 5.502125 5.900857 11 12 13 14 15 11 H 0.000000 12 H 2.491119 0.000000 13 H 5.506274 3.621301 0.000000 14 H 6.004123 4.967726 2.315703 0.000000 15 S 5.620935 4.327813 2.528307 2.529153 0.000000 16 O 7.004702 5.482427 2.880227 2.881579 1.439662 17 O 5.352580 4.429705 3.755378 3.756308 1.442627 18 H 5.900817 5.501919 3.767120 1.775821 2.757251 19 H 4.798915 2.543856 1.775743 3.766922 2.755017 16 17 18 19 16 O 0.000000 17 O 2.511643 0.000000 18 H 3.415041 3.408678 0.000000 19 H 3.411927 3.405968 4.766175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1462558 0.7165579 0.6668000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2465192126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000053 -0.000001 0.000225 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285998672065E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.70D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.51D-05 Max=1.09D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.46D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002643913 0.001061365 0.007989730 2 6 0.002639518 -0.001098762 0.007987460 3 6 -0.002889141 -0.000464084 -0.004841711 4 6 0.002015915 -0.003622386 -0.001076408 5 6 0.002026088 0.003623590 -0.001068934 6 6 -0.002874413 0.000473436 -0.004839875 7 6 -0.029108076 0.021807656 0.028923877 8 6 -0.029202177 -0.021953292 0.028906603 9 1 -0.000067310 -0.000059484 -0.000100530 10 1 -0.000175666 0.000134837 0.000051184 11 1 -0.000174999 -0.000134171 0.000050506 12 1 -0.000065248 0.000059283 -0.000100746 13 1 0.001885161 -0.001608518 -0.000434498 14 1 0.001892814 0.001606722 -0.000438179 15 16 0.046746475 0.000091477 -0.053242209 16 8 0.009764302 0.000039969 0.002652439 17 8 -0.000574783 0.000059784 -0.016205580 18 1 -0.002248995 -0.001792836 0.002896864 19 1 -0.002233377 0.001775415 0.002890010 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242209 RMS 0.013249034 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 = 0.000003756 at pt 67 Maximum DWI gradient std dev = 0.002665296 at pt 47 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.19906 # 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 0.724663 -0.707833 -0.637568 2 6 0 0.725506 0.710173 -0.635748 3 6 0 1.831050 1.407995 -0.097063 4 6 0 2.905203 0.704514 0.424830 5 6 0 2.904276 -0.707675 0.423098 6 6 0 1.829221 -1.408444 -0.100593 7 6 0 -0.575025 -1.319796 -0.889842 8 6 0 -0.573324 1.324269 -0.886478 9 1 0 1.821907 2.496285 -0.082397 10 1 0 3.755885 1.234807 0.850768 11 1 0 3.754226 -1.240144 0.847770 12 1 0 1.818639 -2.496756 -0.088605 13 1 0 -1.021570 -1.162369 -1.876317 14 1 0 -1.020637 1.169739 -1.872943 15 16 0 -1.689738 -0.000103 0.265197 16 8 0 -3.057360 0.000341 -0.187993 17 8 0 -1.385410 -0.002867 1.676952 18 1 0 -0.669699 2.375609 -0.623376 19 1 0 -0.672217 -2.371953 -0.630018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418007 0.000000 3 C 2.448054 1.413989 0.000000 4 C 2.806808 2.424034 1.386025 0.000000 5 C 2.423989 2.806864 2.428671 1.412190 0.000000 6 C 1.413947 2.448084 2.816442 2.428661 1.386027 7 C 1.458537 2.424195 3.722707 4.235350 3.768825 8 C 2.424080 1.458403 2.532035 3.768790 4.235267 9 H 3.431987 2.167600 1.088427 2.154358 3.419416 10 H 3.895806 3.415870 2.152526 1.089171 2.163649 11 H 3.415822 3.895858 3.406458 2.163657 1.089167 12 H 2.167577 3.432011 3.904781 3.419410 2.154358 13 H 2.188705 2.845645 4.232016 4.919357 4.572342 14 H 2.845610 2.188805 3.367883 4.572572 4.919494 15 S 2.673050 2.673874 3.809190 4.651393 4.650866 16 O 3.873928 3.874845 5.087859 6.035194 6.034552 17 O 3.210356 3.211383 3.934880 4.525214 4.524413 18 H 3.384089 2.172655 2.732586 4.083041 4.834774 19 H 2.172701 3.384253 4.564910 4.834800 4.082913 6 7 8 9 10 6 C 0.000000 7 C 2.532030 0.000000 8 C 3.722574 2.644068 0.000000 9 H 3.904779 4.578180 2.785193 0.000000 10 H 3.406449 5.320950 4.665627 2.490461 0.000000 11 H 2.152524 4.665626 5.320857 4.308129 2.474953 12 H 1.088430 2.785112 4.578026 4.993047 4.308121 13 H 3.367604 1.094220 2.713682 4.968829 6.000626 14 H 4.232014 2.713456 1.094112 3.611902 5.498909 15 S 3.807926 2.078049 2.080071 4.322549 5.614508 16 O 5.086353 2.897816 2.900189 5.481618 7.001659 17 O 3.933087 2.996575 2.998658 4.430345 5.352320 18 H 4.564752 3.706209 1.088038 2.552513 4.802116 19 H 2.732368 1.088113 3.706428 5.497299 5.899961 11 12 13 14 15 11 H 0.000000 12 H 2.490456 0.000000 13 H 5.498630 3.611549 0.000000 14 H 6.000761 4.968756 2.332110 0.000000 15 S 5.613719 4.320551 2.526537 2.527424 0.000000 16 O 7.000665 5.479119 2.889078 2.890465 1.440754 17 O 5.351099 4.427484 3.755336 3.756304 1.444187 18 H 5.899920 5.497067 3.769743 1.771637 2.733871 19 H 4.801901 2.552072 1.771554 3.769594 2.731745 16 17 18 19 16 O 0.000000 17 O 2.504685 0.000000 18 H 3.395936 3.385395 0.000000 19 H 3.392944 3.382799 4.747568 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632940 0.7185104 0.6681437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5743124257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000083 -0.000001 0.000277 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346206674802E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-05 Max=9.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.54D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.03D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.37D-08 Max=4.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.64D-09 Max=7.92D-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 0.001454319 0.000474619 0.008412822 2 6 0.001447560 -0.000513397 0.008413275 3 6 -0.002617558 -0.000205450 -0.004714129 4 6 0.001908635 -0.003235879 -0.001380529 5 6 0.001918974 0.003238217 -0.001373519 6 6 -0.002601567 0.000213377 -0.004712119 7 6 -0.028231983 0.021624729 0.029268397 8 6 -0.028339192 -0.021787740 0.029265035 9 1 -0.000043184 -0.000034729 -0.000115680 10 1 -0.000167087 0.000134798 0.000031716 11 1 -0.000166305 -0.000134013 0.000031076 12 1 -0.000040957 0.000034465 -0.000115954 13 1 0.001626381 -0.001566745 -0.000077365 14 1 0.001633531 0.001564140 -0.000079309 15 16 0.046503042 0.000104742 -0.053758079 16 8 0.010334314 0.000043271 0.002186797 17 8 -0.000018488 0.000064226 -0.017290914 18 1 -0.002308282 -0.001799087 0.003007831 19 1 -0.002292153 0.001780457 0.003000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.053758079 RMS 0.013245634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003276 at pt 67 Maximum DWI gradient std dev = 0.002280430 at pt 47 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.44340 # 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 0.725076 -0.707708 -0.633760 2 6 0 0.725916 0.710030 -0.631940 3 6 0 1.829945 1.407958 -0.099108 4 6 0 2.906017 0.703169 0.424151 5 6 0 2.905094 -0.706329 0.422421 6 6 0 1.828123 -1.408404 -0.102637 7 6 0 -0.587238 -1.310382 -0.876876 8 6 0 -0.585587 1.314779 -0.873510 9 1 0 1.821744 2.496166 -0.083057 10 1 0 3.755039 1.235503 0.850864 11 1 0 3.753385 -1.240835 0.847862 12 1 0 1.818488 -2.496638 -0.089267 13 1 0 -1.013915 -1.170432 -1.876320 14 1 0 -1.012949 1.177787 -1.872955 15 16 0 -1.682097 -0.000085 0.256299 16 8 0 -3.053866 0.000356 -0.187362 17 8 0 -1.385315 -0.002845 1.671075 18 1 0 -0.681878 2.366223 -0.607321 19 1 0 -0.684311 -2.362668 -0.614002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417739 0.000000 3 C 2.445942 1.410635 0.000000 4 C 2.804684 2.422440 1.388690 0.000000 5 C 2.422395 2.804740 2.428610 1.409499 0.000000 6 C 1.410595 2.445973 2.816365 2.428600 1.388690 7 C 1.464408 2.422072 3.719821 4.236731 3.774842 8 C 2.421935 1.464280 2.538340 3.774822 4.236645 9 H 3.430854 2.166193 1.088357 2.155864 3.418352 10 H 3.893694 3.413271 2.153643 1.089175 2.162564 11 H 3.413222 3.893746 3.407709 2.162571 1.089172 12 H 2.166170 3.430879 3.904626 3.418345 2.155863 13 H 2.186815 2.848093 4.230144 4.916138 4.567082 14 H 2.848056 2.186907 3.358802 4.567302 4.916269 15 S 2.662221 2.663036 3.800439 4.644731 4.644211 16 O 3.870534 3.871439 5.083379 6.032255 6.031620 17 O 3.203568 3.204585 3.932151 4.524246 4.523454 18 H 3.380720 2.173814 2.736020 4.086890 4.833974 19 H 2.173857 3.380908 4.561164 4.834001 4.086741 6 7 8 9 10 6 C 0.000000 7 C 2.538311 0.000000 8 C 3.719673 2.625164 0.000000 9 H 3.904624 4.574183 2.795662 0.000000 10 H 3.407699 5.321841 4.671272 2.489802 0.000000 11 H 2.153639 4.671249 5.321744 4.308483 2.476340 12 H 1.088360 2.795541 4.574004 4.992809 4.308475 13 H 3.358536 1.095686 2.713922 4.969979 5.997415 14 H 4.230141 2.713741 1.095580 3.602407 5.491469 15 S 3.799190 2.049312 2.051261 4.315476 5.607374 16 O 5.081890 2.877103 2.879394 5.478277 6.997478 17 O 3.930373 2.972984 2.974997 4.428008 5.350654 18 H 4.560989 3.687688 1.088882 2.561222 4.805316 19 H 2.735770 1.088959 3.687914 5.492766 5.899194 11 12 13 14 15 11 H 0.000000 12 H 2.489796 0.000000 13 H 5.491201 3.602067 0.000000 14 H 5.997543 4.969907 2.348222 0.000000 15 S 5.606592 4.313501 2.522745 2.523660 0.000000 16 O 6.996493 5.475805 2.895639 2.897052 1.441730 17 O 5.349443 4.425174 3.753027 3.754024 1.445572 18 H 5.899151 5.492507 3.772074 1.767432 2.710294 19 H 4.805070 2.560721 1.767347 3.771974 2.708283 16 17 18 19 16 O 0.000000 17 O 2.497571 0.000000 18 H 3.376392 3.361308 0.000000 19 H 3.373529 3.358831 4.728896 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1806857 0.7205435 0.6694890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9151287061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000114 -0.000001 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.405643289211E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.47D-05 Max=8.79D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.51D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.81D-09 Max=7.19D-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 0.000310897 0.000042284 0.008750911 2 6 0.000300874 -0.000082689 0.008754408 3 6 -0.002336422 0.000045988 -0.004492970 4 6 0.001752330 -0.002800816 -0.001697022 5 6 0.001762890 0.002804510 -0.001690429 6 6 -0.002318841 -0.000039727 -0.004490881 7 6 -0.026794188 0.020817930 0.029030718 8 6 -0.026912979 -0.020996301 0.029043504 9 1 -0.000020342 -0.000010571 -0.000135064 10 1 -0.000153200 0.000129825 0.000003979 11 1 -0.000152294 -0.000128883 0.000003430 12 1 -0.000017944 0.000010255 -0.000135377 13 1 0.001336194 -0.001509797 0.000251828 14 1 0.001342257 0.001506147 0.000251953 15 16 0.045231931 0.000117061 -0.053134478 16 8 0.010666159 0.000046472 0.001590023 17 8 0.000608757 0.000067916 -0.018046132 18 1 -0.002311226 -0.001758979 0.003074540 19 1 -0.002294855 0.001739377 0.003067061 ------------------------------------------------------------------- Cartesian Forces: Max 0.053134478 RMS 0.012971308 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= -0.0000778143 Current lowest Hessian eigenvalue = 0.0004027970 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002918 at pt 67 Maximum DWI gradient std dev = 0.001991588 at pt 47 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.68775 # 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 0.724998 -0.707748 -0.629694 2 6 0 0.725832 0.710051 -0.627872 3 6 0 1.828931 1.408031 -0.101100 4 6 0 2.906776 0.701985 0.423303 5 6 0 2.905858 -0.705143 0.421576 6 6 0 1.827118 -1.408473 -0.104628 7 6 0 -0.599080 -1.301163 -0.863726 8 6 0 -0.597485 1.305476 -0.860349 9 1 0 1.821691 2.496168 -0.083855 10 1 0 3.754254 1.236182 0.850790 11 1 0 3.752605 -1.241509 0.847786 12 1 0 1.818449 -2.496642 -0.090066 13 1 0 -1.007591 -1.178449 -1.874595 14 1 0 -1.006597 1.185782 -1.871226 15 16 0 -1.674508 -0.000064 0.247310 16 8 0 -3.050187 0.000373 -0.186937 17 8 0 -1.384991 -0.002821 1.664807 18 1 0 -0.694315 2.356869 -0.590501 19 1 0 -0.696659 -2.353423 -0.597223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417800 0.000000 3 C 2.444299 1.407654 0.000000 4 C 2.802911 2.421064 1.391133 0.000000 5 C 2.421018 2.802968 2.428675 1.407129 0.000000 6 C 1.407615 2.444333 2.816507 2.428664 1.391131 7 C 1.469726 2.419918 3.717064 4.237933 3.780454 8 C 2.419758 1.469607 2.544499 3.780451 4.237845 9 H 3.430124 2.164965 1.088298 2.157247 3.417495 10 H 3.891926 3.410952 2.154645 1.089188 2.161653 11 H 3.410903 3.891980 3.408954 2.161661 1.089185 12 H 2.164943 3.430150 3.904703 3.417487 2.157246 13 H 2.184766 2.850528 4.228596 4.913109 4.561963 14 H 2.850487 2.184848 3.350068 4.562172 4.913231 15 S 2.650959 2.651762 3.791861 4.638105 4.637592 16 O 3.866457 3.867350 5.078845 6.029102 6.028476 17 O 3.195890 3.196896 3.929152 4.522981 4.522197 18 H 3.377553 2.174908 2.739814 4.090758 4.833370 19 H 2.174950 3.377765 4.557771 4.833398 4.090588 6 7 8 9 10 6 C 0.000000 7 C 2.544441 0.000000 8 C 3.716899 2.606641 0.000000 9 H 3.904701 4.570345 2.805906 0.000000 10 H 3.408941 5.322518 4.676583 2.489161 0.000000 11 H 2.154639 4.676537 5.322419 4.308899 2.477693 12 H 1.088301 2.805738 4.570139 4.992815 4.308890 13 H 3.349817 1.097177 2.714179 4.971358 5.994442 14 H 4.228590 2.714042 1.097074 3.593191 5.484306 15 S 3.790629 2.020843 2.022701 4.308626 5.600353 16 O 5.077375 2.856566 2.858763 5.474927 6.993177 17 O 3.927392 2.949038 2.950969 4.425560 5.348794 18 H 4.557577 3.669458 1.089781 2.570288 4.808641 19 H 2.739531 1.089860 3.669687 5.488548 5.898528 11 12 13 14 15 11 H 0.000000 12 H 2.489154 0.000000 13 H 5.484050 3.592865 0.000000 14 H 5.994562 4.971284 2.364234 0.000000 15 S 5.599582 4.306678 2.517112 2.518041 0.000000 16 O 6.992204 5.472485 2.900002 2.901429 1.442589 17 O 5.347595 4.422754 3.748587 3.749599 1.446764 18 H 5.898482 5.488260 3.774324 1.763298 2.686604 19 H 4.808363 2.569725 1.763213 3.774270 2.684720 16 17 18 19 16 O 0.000000 17 O 2.490350 0.000000 18 H 3.356497 3.336403 0.000000 19 H 3.353772 3.334053 4.710297 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1984003 0.7226595 0.6708324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2682354461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000143 -0.000001 0.000375 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.463218692332E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.59D-07 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.99D-09 Max=7.32D-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 -0.000727998 -0.000249901 0.009011719 2 6 -0.000741942 0.000207507 0.009018570 3 6 -0.002069396 0.000273935 -0.004201673 4 6 0.001561553 -0.002353404 -0.002017302 5 6 0.001572460 0.002358647 -0.002010976 6 6 -0.002049786 -0.000269526 -0.004199613 7 6 -0.024901440 0.019432243 0.028258226 8 6 -0.025029817 -0.019623231 0.028288636 9 1 -0.000000228 0.000011587 -0.000158100 10 1 -0.000134948 0.000120562 -0.000031706 11 1 -0.000133906 -0.000119422 -0.000032104 12 1 0.000002362 -0.000011946 -0.000158435 13 1 0.001040512 -0.001451537 0.000534567 14 1 0.001045021 0.001446679 0.000536935 15 16 0.043029345 0.000127721 -0.051455314 16 8 0.010753015 0.000049573 0.000876347 17 8 0.001286633 0.000070811 -0.018450936 18 1 -0.002258890 -0.001675555 0.003099447 19 1 -0.002242552 0.001655257 0.003091714 ------------------------------------------------------------------- Cartesian Forces: Max 0.051455314 RMS 0.012453004 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 = 0.000002658 at pt 67 Maximum DWI gradient std dev = 0.001784535 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 2.93210 # 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 0.724444 -0.707905 -0.625312 2 6 0 0.725271 0.710187 -0.623485 3 6 0 1.827989 1.408209 -0.103042 4 6 0 2.907478 0.700953 0.422258 5 6 0 2.906565 -0.704108 0.420534 6 6 0 1.826186 -1.408650 -0.106568 7 6 0 -0.610532 -1.292260 -0.850389 8 6 0 -0.609001 1.296478 -0.846993 9 1 0 1.821741 2.496288 -0.084834 10 1 0 3.753544 1.236833 0.850485 11 1 0 3.751902 -1.242153 0.847479 12 1 0 1.818514 -2.496765 -0.091047 13 1 0 -1.002575 -1.186580 -1.871273 14 1 0 -1.001561 1.193882 -1.867886 15 16 0 -1.667002 -0.000040 0.238249 16 8 0 -3.046332 0.000391 -0.186765 17 8 0 -1.384400 -0.002795 1.658135 18 1 0 -0.706942 2.347625 -0.572785 19 1 0 -0.709193 -2.344296 -0.579553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418093 0.000000 3 C 2.443054 1.405021 0.000000 4 C 2.801414 2.419854 1.393358 0.000000 5 C 2.419806 2.801473 2.428856 1.405063 0.000000 6 C 1.404982 2.443090 2.816861 2.428842 1.393354 7 C 1.474548 2.417777 3.714491 4.238976 3.785649 8 C 2.417595 1.474440 2.550464 3.785666 4.238888 9 H 3.429727 2.163920 1.088250 2.158517 3.416838 10 H 3.890428 3.408868 2.155538 1.089208 2.160900 11 H 3.408817 3.890483 3.410182 2.160908 1.089205 12 H 2.163897 3.429754 3.905003 3.416830 2.158515 13 H 2.182692 2.853095 4.227489 4.910354 4.557031 14 H 2.853047 2.182761 3.341701 4.557228 4.910467 15 S 2.639284 2.640071 3.783464 4.631535 4.631031 16 O 3.861704 3.862579 5.074245 6.025740 6.025123 17 O 3.187245 3.188236 3.925827 4.521379 4.520606 18 H 3.374594 2.176007 2.743909 4.094590 4.832928 19 H 2.176048 3.374831 4.554739 4.832957 4.094398 6 7 8 9 10 6 C 0.000000 7 C 2.550374 0.000000 8 C 3.714307 2.588740 0.000000 9 H 3.905001 4.566741 2.815836 0.000000 10 H 3.410167 5.323011 4.681536 2.488556 0.000000 11 H 2.155530 4.681463 5.322908 4.309370 2.478988 12 H 1.088253 2.815616 4.566505 4.993058 4.309360 13 H 3.341465 1.098668 2.714706 4.973092 5.991792 14 H 4.227478 2.714610 1.098569 3.584212 5.477446 15 S 3.782253 1.992760 1.994511 4.302018 5.593479 16 O 5.072796 2.836276 2.838366 5.471565 6.988776 17 O 3.924088 2.924770 2.926605 4.422974 5.346723 18 H 4.554525 3.651728 1.090730 2.579619 4.812015 19 H 2.743591 1.090810 3.651958 5.484672 5.897925 11 12 13 14 15 11 H 0.000000 12 H 2.488548 0.000000 13 H 5.477203 3.583899 0.000000 14 H 5.991901 4.973013 2.380465 0.000000 15 S 5.592720 4.300103 2.509865 2.510790 0.000000 16 O 6.987814 5.469157 2.902311 2.903735 1.443325 17 O 5.345537 4.420202 3.742173 3.743184 1.447739 18 H 5.897876 5.484352 3.776781 1.759321 2.662897 19 H 4.811705 2.578990 1.759239 3.776769 2.661152 16 17 18 19 16 O 0.000000 17 O 2.483079 0.000000 18 H 3.336354 3.310654 0.000000 19 H 3.333775 3.308440 4.691926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2163949 0.7248619 0.6721688 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6326631339 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000171 -0.000002 0.000421 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517959223919E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.92D-05 Max=6.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.81D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.77D-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 -0.001627345 -0.000427617 0.009195044 2 6 -0.001645602 0.000382837 0.009205542 3 6 -0.001830258 0.000467709 -0.003857089 4 6 0.001349752 -0.001919616 -0.002333376 5 6 0.001361189 0.001926575 -0.002327099 6 6 -0.001808119 -0.000465314 -0.003855189 7 6 -0.022633692 0.017514436 0.026989079 8 6 -0.022769092 -0.017714461 0.027037665 9 1 0.000016415 0.000030654 -0.000183818 10 1 -0.000112853 0.000107805 -0.000074938 11 1 -0.000111662 -0.000106420 -0.000075124 12 1 0.000019234 -0.000031048 -0.000184162 13 1 0.000760210 -0.001402357 0.000760192 14 1 0.000762852 0.001396225 0.000764822 15 16 0.039974499 0.000135854 -0.048796500 16 8 0.010589862 0.000052555 0.000060518 17 8 0.001994498 0.000072853 -0.018486114 18 1 -0.002152957 -0.001552201 0.003084239 19 1 -0.002136932 0.001531532 0.003076310 ------------------------------------------------------------------- Cartesian Forces: Max 0.048796500 RMS 0.011713443 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001651472 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 3.17644 # 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 0.723423 -0.708143 -0.620539 2 6 0 0.724239 0.710402 -0.618706 3 6 0 1.827094 1.408490 -0.104934 4 6 0 2.908118 0.700064 0.420976 5 6 0 2.907211 -0.703215 0.419256 6 6 0 1.825304 -1.408930 -0.108460 7 6 0 -0.621563 -1.283822 -0.836860 8 6 0 -0.620103 1.287936 -0.833434 9 1 0 1.821885 2.496523 -0.086047 10 1 0 3.752929 1.237445 0.849869 11 1 0 3.751294 -1.242755 0.846863 12 1 0 1.818676 -2.497002 -0.092263 13 1 0 -0.998807 -1.195054 -1.866473 14 1 0 -0.997785 1.202316 -1.863054 15 16 0 -1.659618 -0.000013 0.229132 16 8 0 -3.042308 0.000412 -0.186915 17 8 0 -1.383489 -0.002767 1.651039 18 1 0 -0.719674 2.338584 -0.553999 19 1 0 -0.721829 -2.335382 -0.560816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418547 0.000000 3 C 2.442146 1.402704 0.000000 4 C 2.800124 2.418754 1.395371 0.000000 5 C 2.418704 2.800187 2.429141 1.403281 0.000000 6 C 1.402665 2.442184 2.817423 2.429125 1.395364 7 C 1.478914 2.415721 3.712167 4.239883 3.790406 8 C 2.415516 1.478820 2.556173 3.790446 4.239795 9 H 3.429605 2.163049 1.088210 2.159685 3.416371 10 H 3.889128 3.406970 2.156326 1.089235 2.160284 11 H 3.406917 3.889187 3.411387 2.160294 1.089232 12 H 2.163024 3.429632 3.905522 3.416362 2.159683 13 H 2.180713 2.855972 4.226959 4.907949 4.552301 14 H 2.855915 2.180768 3.333682 4.552486 4.908052 15 S 2.627217 2.627982 3.775267 4.625054 4.624561 16 O 3.856269 3.857124 5.069564 6.022177 6.021571 17 O 3.177530 3.178501 3.922108 4.519394 4.518631 18 H 3.371869 2.177165 2.748230 4.098317 4.832604 19 H 2.177205 3.372130 4.552078 4.832635 4.098102 6 7 8 9 10 6 C 0.000000 7 C 2.556047 0.000000 8 C 3.711965 2.571761 0.000000 9 H 3.905519 4.563460 2.825345 0.000000 10 H 3.411369 5.323347 4.686093 2.488001 0.000000 11 H 2.156315 4.685989 5.323242 4.309889 2.480202 12 H 1.088213 2.825066 4.563193 4.993530 4.309877 13 H 3.333460 1.100135 2.715847 4.975335 5.989538 14 H 4.226941 2.715787 1.100042 3.575369 5.470874 15 S 3.774082 1.965213 1.966838 4.295683 5.586795 16 O 5.068140 2.816326 2.818294 5.468191 6.984298 17 O 3.920393 2.900220 2.901944 4.420219 5.344416 18 H 4.551844 3.634758 1.091723 2.589101 4.815343 19 H 2.747876 1.091801 3.634983 5.481167 5.897336 11 12 13 14 15 11 H 0.000000 12 H 2.487993 0.000000 13 H 5.470643 3.575067 0.000000 14 H 5.989638 4.975249 2.397372 0.000000 15 S 5.586051 4.293807 2.501270 2.502171 0.000000 16 O 6.983351 5.465821 2.902749 2.904151 1.443928 17 O 5.343245 4.417485 3.733955 3.734949 1.448473 18 H 5.897284 5.480813 3.779828 1.755584 2.639285 19 H 4.814999 2.588402 1.755507 3.779852 2.637691 16 17 18 19 16 O 0.000000 17 O 2.475836 0.000000 18 H 3.316086 3.284016 0.000000 19 H 3.313663 3.281949 4.673971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2346088 0.7271556 0.6734910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0070949526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000195 -0.000002 0.000465 Rot= 1.000000 0.000000 -0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568993702336E-01 A.U. after 17 cycles NFock= 16 Conv=0.24D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.32D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.97D-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 -0.002366633 -0.000518783 0.009293954 2 6 -0.002389309 0.000471254 0.009308325 3 6 -0.001625287 0.000620592 -0.003470866 4 6 0.001130160 -0.001517475 -0.002637202 5 6 0.001142349 0.001526280 -0.002630727 6 6 -0.001600103 -0.000620336 -0.003469302 7 6 -0.020056669 0.015118848 0.025259049 8 6 -0.020195823 -0.015323345 0.025325200 9 1 0.000029356 0.000046044 -0.000210847 10 1 -0.000087183 0.000092360 -0.000125346 11 1 -0.000085834 -0.000090671 -0.000125260 12 1 0.000032454 -0.000046472 -0.000211195 13 1 0.000511685 -0.001369237 0.000923648 14 1 0.000512322 0.001361884 0.000930412 15 16 0.036141755 0.000140394 -0.045236944 16 8 0.010172646 0.000055371 -0.000841142 17 8 0.002709731 0.000073955 -0.018132872 18 1 -0.001995516 -0.001392872 0.003029580 19 1 -0.001980102 0.001372210 0.003021533 ------------------------------------------------------------------- Cartesian Forces: Max 0.045236944 RMS 0.010775227 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 = 0.000002319 at pt 29 Maximum DWI gradient std dev = 0.001592912 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 3.42078 # 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 0.721930 -0.708440 -0.615279 2 6 0 0.722733 0.710671 -0.613437 3 6 0 1.826221 1.408873 -0.106779 4 6 0 2.908696 0.699306 0.419405 5 6 0 2.907797 -0.702451 0.417688 6 6 0 1.824446 -1.409313 -0.110304 7 6 0 -0.632122 -1.276046 -0.823134 8 6 0 -0.630741 1.280044 -0.819666 9 1 0 1.822117 2.496871 -0.087559 10 1 0 3.752439 1.238004 0.848832 11 1 0 3.750814 -1.243301 0.845827 12 1 0 1.818930 -2.497353 -0.093776 13 1 0 -0.996192 -1.204190 -1.860295 14 1 0 -0.995173 1.211400 -1.856826 15 16 0 -1.652414 0.000017 0.219983 16 8 0 -3.038130 0.000436 -0.187477 17 8 0 -1.382190 -0.002735 1.643497 18 1 0 -0.732400 2.329865 -0.533913 19 1 0 -0.734453 -2.326801 -0.540785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419112 0.000000 3 C 2.441524 1.400669 0.000000 4 C 2.798976 2.417711 1.397178 0.000000 5 C 2.417658 2.799042 2.429519 1.401759 0.000000 6 C 1.400630 2.441566 2.818189 2.429499 1.397168 7 C 1.482849 2.413846 3.710176 4.240674 3.794691 8 C 2.413620 1.482770 2.561536 3.794756 4.240588 9 H 3.429711 2.162338 1.088176 2.160765 3.416086 10 H 3.887962 3.405206 2.157012 1.089268 2.159785 11 H 3.405149 3.888024 3.412556 2.159796 1.089265 12 H 2.162310 3.429740 3.906254 3.416076 2.160763 13 H 2.178940 2.859380 4.227166 4.905964 4.547755 14 H 2.859313 2.178979 3.325948 4.547930 4.906060 15 S 2.614782 2.615519 3.767300 4.618712 4.618233 16 O 3.850139 3.850969 5.064792 6.018427 6.017834 17 O 3.166609 3.167554 3.917908 4.516965 4.516215 18 H 3.369420 2.178422 2.752673 4.101843 4.832341 19 H 2.178461 3.369703 4.549798 4.832372 4.101605 6 7 8 9 10 6 C 0.000000 7 C 2.561369 0.000000 8 C 3.709957 2.556094 0.000000 9 H 3.906252 4.560622 2.834283 0.000000 10 H 3.412534 5.323560 4.690194 2.487512 0.000000 11 H 2.156998 4.690057 5.323454 4.310449 2.481307 12 H 1.088179 2.833939 4.560322 4.994229 4.310436 13 H 3.325739 1.101550 2.718067 4.978285 5.987752 14 H 4.227142 2.718035 1.101465 3.566493 5.464532 15 S 3.766146 1.938408 1.939886 4.289666 5.580367 16 O 5.063397 2.796845 2.798675 5.464812 6.979780 17 O 3.916222 2.875446 2.877042 4.417258 5.341848 18 H 4.549545 3.618881 1.092754 2.598592 4.818497 19 H 2.752282 1.092830 3.619097 5.478072 5.896699 11 12 13 14 15 11 H 0.000000 12 H 2.487504 0.000000 13 H 5.464311 3.566199 0.000000 14 H 5.987845 4.978190 2.415593 0.000000 15 S 5.579641 4.287836 2.491645 2.492499 0.000000 16 O 6.978851 5.462487 2.901543 2.902900 1.444379 17 O 5.340694 4.414568 3.724117 3.725073 1.448938 18 H 5.896643 5.477685 3.783969 1.752174 2.615908 19 H 4.818120 2.597820 1.752104 3.784020 2.614479 16 17 18 19 16 O 0.000000 17 O 2.468727 0.000000 18 H 3.295853 3.256434 0.000000 19 H 3.293598 3.254525 4.656671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2529502 0.7295461 0.6747879 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3895707391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000214 -0.000002 0.000509 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.615561882148E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.51D-07 Max=9.69D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.48D-09 Max=7.96D-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 -0.002933529 -0.000548963 0.009295405 2 6 -0.002960392 0.000498444 0.009313737 3 6 -0.001454971 0.000728586 -0.003050865 4 6 0.000916724 -0.001158875 -0.002920210 5 6 0.000929909 0.001169639 -0.002913285 6 6 -0.001426267 -0.000730581 -0.003049875 7 6 -0.017234694 0.012317752 0.023110315 8 6 -0.017373451 -0.012521018 0.023191977 9 1 0.000038692 0.000057343 -0.000237367 10 1 -0.000057931 0.000075046 -0.000182404 11 1 -0.000056413 -0.000072997 -0.000181993 12 1 0.000042133 -0.000057811 -0.000237722 13 1 0.000307419 -0.001355639 0.001023976 14 1 0.000306103 0.001347262 0.001032600 15 16 0.031616362 0.000140081 -0.040873045 16 8 0.009498969 0.000057938 -0.001808941 17 8 0.003405237 0.000074002 -0.017374132 18 1 -0.001789194 -0.001202593 0.002934944 19 1 -0.001774707 0.001182385 0.002926886 ------------------------------------------------------------------- Cartesian Forces: Max 0.040873045 RMS 0.009665802 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 = 0.000002159 at pt 29 Maximum DWI gradient std dev = 0.001617882 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.66509 # 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 0.719949 -0.708779 -0.609410 2 6 0 0.720733 0.710977 -0.607555 3 6 0 1.825340 1.409356 -0.108573 4 6 0 2.909217 0.698667 0.417470 5 6 0 2.908326 -0.701805 0.415758 6 6 0 1.823584 -1.409799 -0.112098 7 6 0 -0.642125 -1.269196 -0.809209 8 6 0 -0.640830 1.273067 -0.805685 9 1 0 1.822436 2.497332 -0.089446 10 1 0 3.752125 1.238496 0.847211 11 1 0 3.750512 -1.243776 0.844211 12 1 0 1.819277 -2.497817 -0.095667 13 1 0 -0.994592 -1.214424 -1.852814 14 1 0 -0.993591 1.221569 -1.849278 15 16 0 -1.645478 0.000049 0.210836 16 8 0 -3.033822 0.000464 -0.188581 17 8 0 -1.380411 -0.002700 1.635492 18 1 0 -0.744948 2.321631 -0.512235 19 1 0 -0.746896 -2.318716 -0.519168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419757 0.000000 3 C 2.441152 1.398883 0.000000 4 C 2.797907 2.416669 1.398781 0.000000 5 C 2.416612 2.797979 2.429976 1.400473 0.000000 6 C 1.398843 2.441198 2.819158 2.429953 1.398768 7 C 1.486348 2.412288 3.708628 4.241374 3.798444 8 C 2.412044 1.486289 2.566425 3.798536 4.241291 9 H 3.430012 2.161770 1.088147 2.161770 3.415972 10 H 3.886865 3.403521 2.157594 1.089306 2.159379 11 H 3.403461 3.886932 3.413677 2.159391 1.089304 12 H 2.161739 3.430042 3.907200 3.415961 2.161768 13 H 2.177471 2.863595 4.228312 4.904471 4.543343 14 H 2.863517 2.177495 3.318387 4.543509 4.904560 15 S 2.602016 2.602717 3.759621 4.612592 4.612128 16 O 3.843295 3.844093 5.059925 6.014524 6.013945 17 O 3.154306 3.155219 3.913120 4.514023 4.513287 18 H 3.367306 2.179797 2.757095 4.105031 4.832054 19 H 2.179834 3.367609 4.547913 4.832086 4.104770 6 7 8 9 10 6 C 0.000000 7 C 2.566214 0.000000 8 C 3.708392 2.542267 0.000000 9 H 3.907197 4.558382 2.842446 0.000000 10 H 3.413651 5.323690 4.693752 2.487105 0.000000 11 H 2.157577 4.693581 5.323583 4.311042 2.482275 12 H 1.088151 2.842033 4.558050 4.995154 4.311028 13 H 3.318190 1.102880 2.721992 4.982193 5.986508 14 H 4.228282 2.721981 1.102805 3.557328 5.458310 15 S 3.758504 1.912641 1.913951 4.284042 5.574302 16 O 5.058566 2.778027 2.779703 5.461448 6.975289 17 O 3.911468 2.850552 2.852001 4.414046 5.338996 18 H 4.547641 3.604553 1.093818 2.607889 4.821300 19 H 2.756666 1.093889 3.604754 5.475440 5.895926 11 12 13 14 15 11 H 0.000000 12 H 2.487098 0.000000 13 H 5.458097 3.557039 0.000000 14 H 5.986595 4.982089 2.435996 0.000000 15 S 5.573596 4.282267 2.481381 2.482163 0.000000 16 O 6.974380 5.459177 2.898980 2.900268 1.444657 17 O 5.337862 4.411409 3.712871 3.713770 1.449108 18 H 5.895866 5.475021 3.789876 1.749183 2.592976 19 H 4.820890 2.607043 1.749122 3.789943 2.591723 16 17 18 19 16 O 0.000000 17 O 2.461914 0.000000 18 H 3.275898 3.227857 0.000000 19 H 3.273823 3.226117 4.640353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2712722 0.7320380 0.6760419 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7769027377 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000226 -0.000002 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.657051311280E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-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=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.02D-07 Max=8.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.78D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003319274 -0.000539020 0.009180598 2 6 -0.003349715 0.000485493 0.009202711 3 6 -0.001314766 0.000789271 -0.002602700 4 6 0.000724988 -0.000851056 -0.003172716 5 6 0.000739384 0.000863873 -0.003165153 6 6 -0.001282216 -0.000793611 -0.002602606 7 6 -0.014245414 0.009217246 0.020603391 8 6 -0.014378676 -0.009412410 0.020696762 9 1 0.000044693 0.000064209 -0.000260916 10 1 -0.000024857 0.000056762 -0.000245223 11 1 -0.000023154 -0.000054304 -0.000244441 12 1 0.000048551 -0.000064712 -0.000261294 13 1 0.000156283 -0.001360877 0.001063592 14 1 0.000153273 0.001351839 0.001073653 15 16 0.026516813 0.000133625 -0.035839393 16 8 0.008571096 0.000060100 -0.002816698 17 8 0.004045727 0.000072821 -0.016199135 18 1 -0.001537976 -0.000988662 0.002798757 19 1 -0.001524759 0.000969414 0.002790810 ------------------------------------------------------------------- Cartesian Forces: Max 0.035839393 RMS 0.008424012 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 = 0.000001964 at pt 33 Maximum DWI gradient std dev = 0.001742169 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 3.90937 # 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 0.717448 -0.709153 -0.602783 2 6 0 0.718209 0.711311 -0.600911 3 6 0 1.824421 1.409941 -0.110302 4 6 0 2.909690 0.698136 0.415070 5 6 0 2.908810 -0.701264 0.413364 6 6 0 1.822690 -1.410388 -0.113827 7 6 0 -0.651430 -1.263632 -0.795105 8 6 0 -0.650229 1.267366 -0.791509 9 1 0 1.822843 2.497904 -0.091802 10 1 0 3.752069 1.238904 0.844775 11 1 0 3.750472 -1.244160 0.841784 12 1 0 1.819720 -2.498394 -0.098026 13 1 0 -0.993805 -1.226331 -1.844094 14 1 0 -0.992837 1.233398 -1.840469 15 16 0 -1.638947 0.000085 0.201750 16 8 0 -3.029436 0.000498 -0.190410 17 8 0 -1.378035 -0.002661 1.627027 18 1 0 -0.757044 2.314111 -0.488627 19 1 0 -0.758884 -2.311359 -0.495628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420465 0.000000 3 C 2.441001 1.397314 0.000000 4 C 2.796857 2.415570 1.400175 0.000000 5 C 2.415509 2.796936 2.430496 1.399402 0.000000 6 C 1.397272 2.441052 2.820332 2.430468 1.400158 7 C 1.489384 2.411229 3.707666 4.242008 3.801574 8 C 2.410972 1.489345 2.570655 3.801694 4.241931 9 H 3.430483 2.161325 1.088122 2.162711 3.416020 10 H 3.885778 3.401862 2.158067 1.089348 2.159040 11 H 3.401799 3.885852 3.414731 2.159054 1.089346 12 H 2.161289 3.430514 3.908357 3.416008 2.162710 13 H 2.176400 2.868964 4.230646 4.903537 4.538967 14 H 2.868875 2.176409 3.310829 4.539127 4.903624 15 S 2.588994 2.589651 3.752331 4.606829 4.606383 16 O 3.835727 3.836485 5.054986 6.010534 6.009973 17 O 3.140420 3.141290 3.907619 4.510493 4.509775 18 H 3.365603 2.181272 2.761271 4.107673 4.831621 19 H 2.181308 3.365920 4.546429 4.831653 4.107390 6 7 8 9 10 6 C 0.000000 7 C 2.570398 0.000000 8 C 3.707418 2.531001 0.000000 9 H 3.908354 4.556953 2.849544 0.000000 10 H 3.414699 5.323786 4.696644 2.486799 0.000000 11 H 2.158047 4.696437 5.323681 4.311656 2.483066 12 H 1.088125 2.849059 4.556590 4.996303 4.311640 13 H 3.310642 1.104079 2.728462 4.987381 5.985877 14 H 4.230613 2.728462 1.104015 3.547516 5.452036 15 S 3.751260 1.888356 1.889478 4.278933 5.568770 16 O 5.053672 2.760180 2.761684 5.458148 6.970945 17 O 3.906010 2.825726 2.827010 4.410535 5.335857 18 H 4.546141 3.592399 1.094907 2.616691 4.823498 19 H 2.760806 1.094972 3.592578 5.473336 5.894891 11 12 13 14 15 11 H 0.000000 12 H 2.486795 0.000000 13 H 5.451827 3.547228 0.000000 14 H 5.985963 4.987269 2.459732 0.000000 15 S 5.568089 4.277223 2.470988 2.471675 0.000000 16 O 6.970061 5.455943 2.895440 2.896631 1.444732 17 O 5.334746 4.407962 3.700498 3.701317 1.448964 18 H 5.894827 5.472887 3.798431 1.746715 2.570815 19 H 4.823057 2.615773 1.746663 3.798503 2.569750 16 17 18 19 16 O 0.000000 17 O 2.455650 0.000000 18 H 3.256609 3.198289 0.000000 19 H 3.254727 3.196733 4.625475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2893325 0.7346291 0.6772234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1636047105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000226 -0.000002 0.000594 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693067790695E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.42D-05 Max=3.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.21D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.94D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.62D-07 Max=7.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.66D-09 Max=7.52D-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 -0.003516271 -0.000504303 0.008925880 2 6 -0.003549193 0.000448118 0.008951169 3 6 -0.001195565 0.000801216 -0.002132054 4 6 0.000573598 -0.000597779 -0.003383147 5 6 0.000589341 0.000612691 -0.003374871 6 6 -0.001159113 -0.000807919 -0.002133253 7 6 -0.011197657 0.005980934 0.017834204 8 6 -0.011319495 -0.006160222 0.017933587 9 1 0.000047646 0.000066339 -0.000278115 10 1 0.000012274 0.000038525 -0.000312131 11 1 0.000014168 -0.000035616 -0.000310961 12 1 0.000051989 -0.000066883 -0.000278551 13 1 0.000063080 -0.001379005 0.001048390 14 1 0.000058848 0.001369845 0.001059312 15 16 0.021027175 0.000119957 -0.030337708 16 8 0.007404081 0.000061626 -0.003826255 17 8 0.004582135 0.000070211 -0.014615825 18 1 -0.001249308 -0.000762140 0.002619006 19 1 -0.001237730 0.000744403 0.002611322 ------------------------------------------------------------------- Cartesian Forces: Max 0.030337708 RMS 0.007108717 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 = 0.000001708 at pt 33 Maximum DWI gradient std dev = 0.001984959 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 4.15358 # 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 0.714401 -0.709557 -0.595239 2 6 0 0.715133 0.711666 -0.593344 3 6 0 1.823435 1.410623 -0.111932 4 6 0 2.910145 0.697703 0.412074 5 6 0 2.909279 -0.700817 0.410375 6 6 0 1.821738 -1.411076 -0.115459 7 6 0 -0.659821 -1.259824 -0.780887 8 6 0 -0.658718 1.263411 -0.777205 9 1 0 1.823342 2.498583 -0.094710 10 1 0 3.752408 1.239203 0.841195 11 1 0 3.750831 -1.244428 0.838218 12 1 0 1.820266 -2.499080 -0.100939 13 1 0 -0.993535 -1.240617 -1.834208 14 1 0 -0.992614 1.247593 -1.830471 15 16 0 -1.633035 0.000120 0.192834 16 8 0 -3.025077 0.000538 -0.193215 17 8 0 -1.374930 -0.002617 1.618169 18 1 0 -0.768237 2.307622 -0.462777 19 1 0 -0.769968 -2.305044 -0.469856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421224 0.000000 3 C 2.441046 1.395934 0.000000 4 C 2.795774 2.414360 1.401347 0.000000 5 C 2.414296 2.795861 2.431057 1.398522 0.000000 6 C 1.395891 2.441102 2.821702 2.431023 1.401326 7 C 1.491893 2.410900 3.707471 4.242608 3.803954 8 C 2.410637 1.491877 2.573975 3.804102 4.242540 9 H 3.431100 2.160981 1.088097 2.163594 3.416217 10 H 3.884649 3.400182 2.158418 1.089392 2.158739 11 H 3.400116 3.884730 3.415689 2.158755 1.089390 12 H 2.160940 3.431132 3.909719 3.416202 2.163594 13 H 2.175801 2.875882 4.234457 4.903221 4.534478 14 H 2.875785 2.175800 3.303043 4.534635 4.903312 15 S 2.575880 2.576484 3.745609 4.601649 4.601223 16 O 3.827474 3.828182 5.050051 6.006603 6.006064 17 O 3.124779 3.125596 3.901286 4.506326 4.505630 18 H 3.364392 2.182776 2.764863 4.109464 4.830862 19 H 2.182808 3.364716 4.545330 4.830892 4.109162 6 7 8 9 10 6 C 0.000000 7 C 2.573675 0.000000 8 C 3.707216 2.523238 0.000000 9 H 3.909715 4.556595 2.855183 0.000000 10 H 3.415649 5.323913 4.698706 2.486615 0.000000 11 H 2.158396 4.698466 5.323812 4.312273 2.483633 12 H 1.088101 2.854631 4.556208 4.997668 4.312256 13 H 3.302864 1.105087 2.738524 4.994223 5.985922 14 H 4.234427 2.738525 1.105037 3.536588 5.445467 15 S 3.744593 1.866210 1.867130 4.274522 5.564054 16 O 5.048793 2.743776 2.745095 5.455007 6.966965 17 O 3.899731 2.801324 2.802428 4.406688 5.332485 18 H 4.545032 3.583241 1.096009 2.624542 4.824737 19 H 2.764365 1.096065 3.583394 5.471821 5.893422 11 12 13 14 15 11 H 0.000000 12 H 2.486614 0.000000 13 H 5.445262 3.536301 0.000000 14 H 5.986012 4.994110 2.488214 0.000000 15 S 5.563401 4.272890 2.461156 2.461726 0.000000 16 O 6.966112 5.452885 2.891451 2.892518 1.444581 17 O 5.331401 4.404195 3.687412 3.688131 1.448518 18 H 5.893354 5.471348 3.810719 1.744876 2.549954 19 H 4.824271 2.623559 1.744833 3.810784 2.549083 16 17 18 19 16 O 0.000000 17 O 2.450328 0.000000 18 H 3.238615 3.167903 0.000000 19 H 3.236936 3.166543 4.612671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067341 0.7372979 0.6782843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5402076921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000206 -0.000003 0.000632 Rot= 1.000000 0.000000 -0.000073 -0.000001 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) = -0.723539498104E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.28D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.56D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003518962 -0.000454457 0.008506917 2 6 -0.003552728 0.000396512 0.008534176 3 6 -0.001083577 0.000764308 -0.001648203 4 6 0.000484837 -0.000399677 -0.003537932 5 6 0.000501911 0.000416623 -0.003529102 6 6 -0.001043667 -0.000773210 -0.001651120 7 6 -0.008250789 0.002856028 0.014955269 8 6 -0.008355065 -0.003011729 0.015053323 9 1 0.000047724 0.000063529 -0.000284438 10 1 0.000053260 0.000021563 -0.000379980 11 1 0.000055332 -0.000018189 -0.000378458 12 1 0.000052596 -0.000064122 -0.000284991 13 1 0.000026820 -0.001397131 0.000988628 14 1 0.000022025 0.001388543 0.000999723 15 16 0.015439005 0.000098964 -0.024671836 16 8 0.006041818 0.000062174 -0.004779674 17 8 0.004945528 0.000065978 -0.012675650 18 1 -0.000937827 -0.000539962 0.002395294 19 1 -0.000928243 0.000524254 0.002388052 ------------------------------------------------------------------- Cartesian Forces: Max 0.024671836 RMS 0.005807219 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 = 0.000001349 at pt 33 Maximum DWI gradient std dev = 0.002358517 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 = 0.24409 NET REACTION COORDINATE UP TO THIS POINT = 4.39768 # 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 0.710820 -0.709986 -0.586676 2 6 0 0.711518 0.712034 -0.584752 3 6 0 1.822370 1.411383 -0.113391 4 6 0 2.910646 0.697359 0.408335 5 6 0 2.909799 -0.700454 0.406645 6 6 0 1.820715 -1.411848 -0.116922 7 6 0 -0.667001 -1.258282 -0.766715 8 6 0 -0.665996 1.261722 -0.762935 9 1 0 1.823929 2.499348 -0.098196 10 1 0 3.753347 1.239372 0.836058 11 1 0 3.751797 -1.244552 0.833102 12 1 0 1.820917 -2.499852 -0.104433 13 1 0 -0.993360 -1.257967 -1.823294 14 1 0 -0.992499 1.264846 -1.819425 15 16 0 -1.628050 0.000154 0.184272 16 8 0 -3.020937 0.000586 -0.197295 17 8 0 -1.370999 -0.002567 1.609107 18 1 0 -0.777861 2.302542 -0.434600 19 1 0 -0.779487 -2.300147 -0.441765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422021 0.000000 3 C 2.441260 1.394728 0.000000 4 C 2.794620 2.413007 1.402275 0.000000 5 C 2.412941 2.794715 2.431624 1.397814 0.000000 6 C 1.394685 2.441322 2.823234 2.431583 1.402251 7 C 1.493798 2.411549 3.708223 4.243210 3.805449 8 C 2.411290 1.493804 2.576096 3.805620 4.243155 9 H 3.431829 2.160715 1.088072 2.164415 3.416535 10 H 3.883444 3.398458 2.158637 1.089436 2.158447 11 H 3.398392 3.883534 3.416508 2.158466 1.089434 12 H 2.160670 3.431863 3.911246 3.416518 2.164416 13 H 2.175715 2.884700 4.239992 4.903542 4.529691 14 H 2.884602 2.175705 3.294771 4.529846 4.903644 15 S 2.563001 2.563542 3.739729 4.597398 4.596997 16 O 3.818709 3.819358 5.045296 6.002996 6.002485 17 O 3.107391 3.108142 3.894080 4.501582 4.500910 18 H 3.363722 2.184150 2.767407 4.110017 4.829546 19 H 2.184177 3.364041 4.544551 4.829575 4.109702 6 7 8 9 10 6 C 0.000000 7 C 2.575761 0.000000 8 C 3.707970 2.520007 0.000000 9 H 3.911242 4.557569 2.858902 0.000000 10 H 3.416461 5.324156 4.699773 2.486569 0.000000 11 H 2.158613 4.699508 5.324062 4.312862 2.483926 12 H 1.088076 2.858295 4.557170 4.999205 4.312842 13 H 3.294602 1.105834 2.753245 5.003048 5.986659 14 H 4.239974 2.753239 1.105797 3.524045 5.438318 15 S 3.738776 1.847067 1.847783 4.271056 5.560569 16 O 5.044108 2.729470 2.730597 5.452188 6.963715 17 O 3.892594 2.777942 2.778855 4.402503 5.329066 18 H 4.544250 3.577997 1.097098 2.630819 4.824598 19 H 2.766885 1.097145 3.578120 5.470920 5.891317 11 12 13 14 15 11 H 0.000000 12 H 2.486573 0.000000 13 H 5.438118 3.523764 0.000000 14 H 5.986762 5.002945 2.522816 0.000000 15 S 5.559949 4.269515 2.452758 2.453197 0.000000 16 O 6.962902 5.450171 2.887715 2.888636 1.444204 17 O 5.328016 4.400112 3.674236 3.674838 1.447839 18 H 5.891243 5.470434 3.827811 1.743739 2.531169 19 H 4.824117 2.629787 1.743703 3.827858 2.530487 16 17 18 19 16 O 0.000000 17 O 2.446506 0.000000 18 H 3.222841 3.137209 0.000000 19 H 3.221372 3.136054 4.602695 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3228932 0.7399822 0.6791516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8917331620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000160 -0.000003 0.000660 Rot= 1.000000 0.000000 -0.000087 -0.000001 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) = -0.748819625873E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.17D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.95D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003330882 -0.000394466 0.007910953 2 6 -0.003363401 0.000336324 0.007938196 3 6 -0.000961487 0.000681883 -0.001169017 4 6 0.000481999 -0.000254177 -0.003623622 5 6 0.000500073 0.000272957 -0.003614749 6 6 -0.000919300 -0.000692572 -0.001174045 7 6 -0.005619183 0.000174534 0.012186521 8 6 -0.005701078 -0.000301037 0.012275458 9 1 0.000044946 0.000055960 -0.000274608 10 1 0.000096644 0.000007303 -0.000443341 11 1 0.000098864 -0.000003512 -0.000441577 12 1 0.000050314 -0.000056583 -0.000275355 13 1 0.000037609 -0.001394929 0.000899767 14 1 0.000033019 0.001387631 0.000910315 15 16 0.010176248 0.000072658 -0.019260604 16 8 0.004580362 0.000061316 -0.005593821 17 8 0.005047491 0.000060043 -0.010510184 18 1 -0.000629782 -0.000345246 0.002133164 19 1 -0.000622454 0.000331913 0.002126549 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260604 RMS 0.004631833 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 = 0.000000894 at pt 33 Maximum DWI gradient std dev = 0.002852700 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 = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 4.64162 # 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 0.706821 -0.710422 -0.577158 2 6 0 0.707479 0.712397 -0.575201 3 6 0 1.821252 1.412180 -0.114571 4 6 0 2.911317 0.697093 0.403744 5 6 0 2.910493 -0.700164 0.402065 6 6 0 1.819650 -1.412659 -0.118110 7 6 0 -0.672686 -1.259326 -0.752839 8 6 0 -0.671770 1.262625 -0.748954 9 1 0 1.824583 2.500149 -0.102119 10 1 0 3.755148 1.239398 0.828967 11 1 0 3.753631 -1.244518 0.826038 12 1 0 1.821654 -2.500663 -0.108369 13 1 0 -0.992783 -1.278659 -1.811604 14 1 0 -0.991987 1.285446 -1.807589 15 16 0 -1.624333 0.000182 0.176313 16 8 0 -3.017292 0.000643 -0.202905 17 8 0 -1.366302 -0.002514 1.600196 18 1 0 -0.785175 2.299159 -0.404509 19 1 0 -0.786709 -2.296948 -0.411770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422821 0.000000 3 C 2.441594 1.393688 0.000000 4 C 2.793397 2.411528 1.402940 0.000000 5 C 2.411462 2.793501 2.432151 1.397258 0.000000 6 C 1.393647 2.441663 2.824842 2.432102 1.402914 7 C 1.495059 2.413318 3.709994 4.243859 3.806000 8 C 2.413077 1.495082 2.576813 3.806186 4.243818 9 H 3.432612 2.160506 1.088045 2.165156 3.416929 10 H 3.882175 3.396719 2.158720 1.089477 2.158145 11 H 3.396656 3.882271 3.417145 2.158166 1.089476 12 H 2.160458 3.432648 3.912849 3.416909 2.165158 13 H 2.176099 2.895495 4.247274 4.904422 4.524439 14 H 2.895410 2.176086 3.285831 4.524592 4.904545 15 S 2.550873 2.551347 3.735024 4.594510 4.594136 16 O 3.809816 3.810396 5.041006 6.000122 5.999645 17 O 3.088664 3.089339 3.886165 4.496551 4.495910 18 H 3.363545 2.185169 2.768439 4.109007 4.827469 19 H 2.185189 3.363847 4.543943 4.827498 4.108692 6 7 8 9 10 6 C 0.000000 7 C 2.576458 0.000000 8 C 3.709755 2.521953 0.000000 9 H 3.912844 4.559983 2.860357 0.000000 10 H 3.417091 5.324608 4.699785 2.486664 0.000000 11 H 2.158696 4.699506 5.324523 4.313379 2.483919 12 H 1.088050 2.859720 4.559589 5.000817 4.313358 13 H 3.285675 1.106264 2.773157 5.013909 5.987995 14 H 4.247283 2.773141 1.106240 3.509586 5.430362 15 S 3.734143 1.831752 1.832282 4.268768 5.558815 16 O 5.039903 2.717926 2.718867 5.449902 6.961696 17 O 3.884762 2.756347 2.757074 4.398061 5.326010 18 H 4.543647 3.577262 1.098138 2.634895 4.822767 19 H 2.767908 1.098175 3.577354 5.470546 5.888432 11 12 13 14 15 11 H 0.000000 12 H 2.486675 0.000000 13 H 5.430172 3.509325 0.000000 14 H 5.988121 5.013835 2.564108 0.000000 15 S 5.558230 4.267329 2.446652 2.446964 0.000000 16 O 6.960930 5.448015 2.884989 2.885756 1.443655 17 O 5.324999 4.395795 3.661754 3.662233 1.447076 18 H 5.888349 5.470059 3.850169 1.743278 2.515320 19 H 4.822289 2.633840 1.743248 3.850194 2.514808 16 17 18 19 16 O 0.000000 17 O 2.444780 0.000000 18 H 3.210322 3.107129 0.000000 19 H 3.209057 3.106181 4.596113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3371678 0.7425607 0.6797367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1995376554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.000082 -0.000003 0.000669 Rot= 1.000000 0.000000 -0.000100 -0.000001 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) = -0.769675972057E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.09D-05 Max=4.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.74D-06 Max=9.76D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002979019 -0.000327726 0.007158228 2 6 -0.003008133 0.000271476 0.007183015 3 6 -0.000813099 0.000564507 -0.000723488 4 6 0.000578996 -0.000154864 -0.003633590 5 6 0.000597375 0.000175044 -0.003625557 6 6 -0.000770597 -0.000576194 -0.000730775 7 6 -0.003520762 -0.001733915 0.009773692 8 6 -0.003578764 0.001637618 0.009847489 9 1 0.000039452 0.000044791 -0.000244781 10 1 0.000138962 -0.000002973 -0.000494763 11 1 0.000141268 0.000007048 -0.000492966 12 1 0.000045155 -0.000045422 -0.000245796 13 1 0.000074875 -0.001349917 0.000800593 14 1 0.000071147 0.001344390 0.000810010 15 16 0.005722178 0.000045708 -0.014555935 16 8 0.003176113 0.000058716 -0.006173462 17 8 0.004803658 0.000052660 -0.008344141 18 1 -0.000361921 -0.000200774 0.001849018 19 1 -0.000356885 0.000189826 0.001843210 ------------------------------------------------------------------- Cartesian Forces: Max 0.014555935 RMS 0.003681764 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 = 0.000000434 at pt 33 Maximum DWI gradient std dev = 0.003461665 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 = 0.24385 NET REACTION COORDINATE UP TO THIS POINT = 4.88547 # 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 0.702641 -0.710839 -0.566960 2 6 0 0.703259 0.712732 -0.564970 3 6 0 1.820162 1.412947 -0.115359 4 6 0 2.912342 0.696894 0.398275 5 6 0 2.911545 -0.699933 0.396607 6 6 0 1.818624 -1.413444 -0.118911 7 6 0 -0.676802 -1.262752 -0.739470 8 6 0 -0.675957 1.265925 -0.735487 9 1 0 1.825253 2.500914 -0.106103 10 1 0 3.758052 1.239300 0.819711 11 1 0 3.756577 -1.244345 0.816812 12 1 0 1.822428 -2.501439 -0.112375 13 1 0 -0.991415 -1.302182 -1.799444 14 1 0 -0.990676 1.308890 -1.795277 15 16 0 -1.622092 0.000202 0.169166 16 8 0 -3.014398 0.000708 -0.210124 17 8 0 -1.361165 -0.002459 1.591846 18 1 0 -0.789785 2.297405 -0.373429 19 1 0 -0.791249 -2.295373 -0.380789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423573 0.000000 3 C 2.441980 1.392811 0.000000 4 C 2.792162 2.410008 1.403356 0.000000 5 C 2.409946 2.792272 2.432590 1.396828 0.000000 6 C 1.392774 2.442055 2.826394 2.432535 1.403329 7 C 1.495738 2.416104 3.712642 4.244600 3.805742 8 C 2.415891 1.495772 2.576195 3.805930 4.244574 9 H 3.433366 2.160329 1.088018 2.165790 3.417334 10 H 3.880907 3.395052 2.158687 1.089513 2.157827 11 H 3.394994 3.881008 3.417580 2.157850 1.089512 12 H 2.160282 3.433406 3.914388 3.417310 2.165794 13 H 2.176816 2.907873 4.255941 4.905669 4.518677 14 H 2.907816 2.176804 3.276242 4.518823 4.905819 15 S 2.540048 2.540455 3.731745 4.593361 4.593015 16 O 3.801317 3.801824 5.037497 5.998423 5.997985 17 O 3.069453 3.070048 3.877984 4.491833 4.491227 18 H 3.363677 2.185647 2.767794 4.106446 4.824607 19 H 2.185661 3.363951 4.543298 4.824643 4.106148 6 7 8 9 10 6 C 0.000000 7 C 2.575840 0.000000 8 C 3.712427 2.528680 0.000000 9 H 3.914384 4.563618 2.859610 0.000000 10 H 3.417520 5.325340 4.698913 2.486869 0.000000 11 H 2.158665 4.698639 5.325265 4.313786 2.483647 12 H 1.088022 2.858977 4.563248 5.002358 4.313764 13 H 3.276109 1.106382 2.797622 5.026386 5.989703 14 H 4.255992 2.797604 1.106368 3.493377 5.421571 15 S 3.730939 1.820507 1.820885 4.267730 5.559184 16 O 5.036491 2.709408 2.710182 5.448309 6.961376 17 O 3.876677 2.737102 2.737660 4.393536 5.323959 18 H 4.543013 3.580707 1.099087 2.636532 4.819335 19 H 2.767275 1.099116 3.580774 5.470456 5.884832 11 12 13 14 15 11 H 0.000000 12 H 2.486887 0.000000 13 H 5.421399 3.493155 0.000000 14 H 5.989861 5.026363 2.611076 0.000000 15 S 5.558635 4.266403 2.443232 2.443438 0.000000 16 O 6.960666 5.446576 2.883734 2.884354 1.443045 17 O 5.322992 4.391417 3.650595 3.650959 1.446412 18 H 5.884732 5.469982 3.877009 1.743322 2.502856 19 H 4.818882 2.635492 1.743295 3.877017 2.502481 16 17 18 19 16 O 0.000000 17 O 2.445463 0.000000 18 H 3.201623 3.078661 0.000000 19 H 3.200548 3.077913 4.592783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3492413 0.7448771 0.6799678 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4496237650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000017 -0.000002 0.000655 Rot= 1.000000 -0.000001 -0.000111 -0.000001 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) = -0.787052252291E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.87D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002521009 -0.000259912 0.006313779 2 6 -0.002545138 0.000207620 0.006334039 3 6 -0.000631880 0.000430673 -0.000343799 4 6 0.000765423 -0.000091715 -0.003576023 5 6 0.000783206 0.000112635 -0.003569877 6 6 -0.000591398 -0.000442320 -0.000353079 7 6 -0.002059220 -0.002728785 0.007870977 8 6 -0.002096039 0.002658376 0.007927385 9 1 0.000032136 0.000032396 -0.000196228 10 1 0.000175527 -0.000008814 -0.000527744 11 1 0.000177826 0.000012971 -0.000526177 12 1 0.000037885 -0.000033006 -0.000197538 13 1 0.000113636 -0.001250505 0.000706667 14 1 0.000111083 0.001246746 0.000714656 15 16 0.002398117 0.000023680 -0.010836162 16 8 0.001995112 0.000054391 -0.006455664 17 8 0.004183462 0.000044468 -0.006416113 18 1 -0.000165878 -0.000115390 0.001567880 19 1 -0.000162852 0.000106492 0.001563021 ------------------------------------------------------------------- Cartesian Forces: Max 0.010836162 RMS 0.002980440 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 = 0.000000105 at pt 32 Maximum DWI gradient std dev = 0.004211319 at pt 36 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 = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 5.12938 # 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 0.698557 -0.711215 -0.556428 2 6 0 0.699137 0.713018 -0.554406 3 6 0 1.819221 1.413619 -0.115690 4 6 0 2.913944 0.696745 0.391954 5 6 0 2.913178 -0.699747 0.390295 6 6 0 1.817752 -1.414136 -0.119259 7 6 0 -0.679574 -1.267837 -0.726612 8 6 0 -0.678779 1.270900 -0.722543 9 1 0 1.825887 2.501573 -0.109640 10 1 0 3.762222 1.239127 0.808308 11 1 0 3.760795 -1.244084 0.805437 12 1 0 1.823183 -2.502112 -0.115943 13 1 0 -0.989150 -1.327371 -1.787007 14 1 0 -0.988455 1.334021 -1.782693 15 16 0 -1.621290 0.000212 0.162881 16 8 0 -3.012354 0.000777 -0.218839 17 8 0 -1.356157 -0.002404 1.584319 18 1 0 -0.791961 2.296794 -0.342311 19 1 0 -0.793378 -2.294933 -0.349769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424235 0.000000 3 C 2.442347 1.392086 0.000000 4 C 2.791007 2.408575 1.403577 0.000000 5 C 2.408519 2.791119 2.432916 1.396494 0.000000 6 C 1.392053 2.442425 2.827758 2.432857 1.403551 7 C 1.496006 2.419563 3.715832 4.245485 3.805006 8 C 2.419386 1.496046 2.574616 3.805183 4.245470 9 H 3.434020 2.160164 1.087991 2.166303 3.417688 10 H 3.879739 3.393563 2.158581 1.089543 2.157508 11 H 3.393512 3.879842 3.417831 2.157532 1.089541 12 H 2.160121 3.434063 3.915733 3.417661 2.166307 13 H 2.177689 2.921097 4.265358 4.907042 4.512507 14 H 2.921083 2.177682 3.266234 4.512641 4.907222 15 S 2.530854 2.531200 3.729938 4.594124 4.593807 16 O 3.793647 3.794081 5.034966 5.998203 5.997808 17 O 3.050748 3.051263 3.870165 4.488241 4.487672 18 H 3.363867 2.185566 2.765796 4.102808 4.821205 19 H 2.185576 3.364111 4.542447 4.821258 4.102544 6 7 8 9 10 6 C 0.000000 7 C 2.574280 0.000000 8 C 3.715648 2.538740 0.000000 9 H 3.915729 4.567979 2.857193 0.000000 10 H 3.417769 5.326386 4.697553 2.487126 0.000000 11 H 2.158563 4.697298 5.326320 4.314068 2.483213 12 H 1.087995 2.856596 4.567647 5.003689 4.314044 13 H 3.266131 1.106264 2.824966 5.039722 5.991503 14 H 4.265463 2.824956 1.106256 3.476033 5.412137 15 S 3.729208 1.812726 1.812995 4.267798 5.561806 16 O 5.034066 2.703531 2.704163 5.447428 6.963003 17 O 3.868962 2.720200 2.720617 4.389168 5.323663 18 H 4.542175 3.587047 1.099929 2.636132 4.814890 19 H 2.765310 1.099949 3.587096 5.470345 5.880834 11 12 13 14 15 11 H 0.000000 12 H 2.487150 0.000000 13 H 5.411994 3.475872 0.000000 14 H 5.991696 5.039769 2.661396 0.000000 15 S 5.561294 4.266586 2.442160 2.442291 0.000000 16 O 6.962353 5.445866 2.883832 2.884327 1.442487 17 O 5.322745 4.387212 3.640889 3.641155 1.445956 18 H 5.880708 5.469891 3.906482 1.743629 2.493450 19 H 4.814486 2.635145 1.743604 3.906486 2.493178 16 17 18 19 16 O 0.000000 17 O 2.448342 0.000000 18 H 3.196417 3.052300 0.000000 19 H 3.195509 3.051738 4.591732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3594005 0.7467992 0.6798172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6402749731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000114 -0.000002 0.000627 Rot= 1.000000 -0.000001 -0.000120 -0.000001 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) = -0.801740234096E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.72D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002026584 -0.000198909 0.005463734 2 6 -0.002045230 0.000152018 0.005478591 3 6 -0.000425411 0.000300090 -0.000049823 4 6 0.001004514 -0.000053594 -0.003472181 5 6 0.001020885 0.000074489 -0.003468725 6 6 -0.000388927 -0.000310779 -0.000060471 7 6 -0.001159154 -0.002953953 0.006458641 8 6 -0.001180162 0.002902369 0.006498990 9 1 0.000024891 0.000021245 -0.000136655 10 1 0.000202886 -0.000010965 -0.000540602 11 1 0.000205097 0.000014988 -0.000539502 12 1 0.000030356 -0.000021804 -0.000138211 13 1 0.000137676 -0.001105077 0.000624468 14 1 0.000136226 0.001102628 0.000631002 15 16 0.000193600 0.000009557 -0.008073348 16 8 0.001125555 0.000048779 -0.006448711 17 8 0.003238790 0.000036214 -0.004844424 18 1 -0.000048271 -0.000078469 0.001310521 19 1 -0.000046736 0.000071171 0.001306704 ------------------------------------------------------------------- Cartesian Forces: Max 0.008073348 RMS 0.002471491 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 = 0.000000054 at pt 73 Maximum DWI gradient std dev = 0.005033187 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.37344 # 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 0.694793 -0.711538 -0.545802 2 6 0 0.695339 0.713250 -0.543755 3 6 0 1.818561 1.414154 -0.115558 4 6 0 2.916341 0.696631 0.384788 5 6 0 2.915607 -0.699590 0.383133 6 6 0 1.817164 -1.414692 -0.119151 7 6 0 -0.681370 -1.273707 -0.714100 8 6 0 -0.680608 1.276676 -0.709960 9 1 0 1.826470 2.502089 -0.112272 10 1 0 3.767744 1.238936 0.794874 11 1 0 3.766369 -1.243796 0.792022 12 1 0 1.823896 -2.502643 -0.118616 13 1 0 -0.986124 -1.352944 -1.774340 14 1 0 -0.985457 1.359550 -1.769889 15 16 0 -1.621720 0.000217 0.157379 16 8 0 -3.011080 0.000849 -0.228859 17 8 0 -1.351965 -0.002353 1.577695 18 1 0 -0.792417 2.296686 -0.311775 19 1 0 -0.793810 -2.294988 -0.319322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424790 0.000000 3 C 2.442649 1.391491 0.000000 4 C 2.790020 2.407346 1.403676 0.000000 5 C 2.407297 2.790131 2.433129 1.396222 0.000000 6 C 1.391464 2.442727 2.828849 2.433070 1.403652 7 C 1.496056 2.423292 3.719208 4.246565 3.804179 8 C 2.423153 1.496096 2.572559 3.804335 4.246557 9 H 3.434536 2.159995 1.087968 2.166695 3.417952 10 H 3.878761 3.392336 2.158449 1.089565 2.157209 11 H 3.392293 3.878861 3.417947 2.157231 1.089563 12 H 2.159958 3.434582 3.916802 3.417924 2.166699 13 H 2.178575 2.934419 4.274886 4.908342 4.506114 14 H 2.934457 2.178574 3.256120 4.506232 4.908550 15 S 2.523349 2.523641 3.729510 4.596814 4.596524 16 O 3.787011 3.787376 5.033458 5.999583 5.999231 17 O 3.033382 3.033825 3.863397 4.486652 4.486122 18 H 3.363923 2.185064 2.763073 4.098812 4.817677 19 H 2.185073 3.364139 4.541337 4.817756 4.098599 6 7 8 9 10 6 C 0.000000 7 C 2.572258 0.000000 8 C 3.719056 2.550387 0.000000 9 H 3.916798 4.572537 2.853823 0.000000 10 H 3.417886 5.327757 4.696146 2.487371 0.000000 11 H 2.158436 4.695922 5.327696 4.314234 2.482734 12 H 1.087972 2.853286 4.572251 5.004736 4.314211 13 H 3.256054 1.106012 2.853269 5.053161 5.993159 14 H 4.275048 2.853279 1.106007 3.458327 5.402359 15 S 3.728854 1.807378 1.807572 4.268733 5.566609 16 O 5.032666 2.699538 2.700054 5.447172 6.966588 17 O 3.862300 2.705248 2.705551 4.385279 5.325883 18 H 4.541073 3.594705 1.100670 2.634494 4.810257 19 H 2.762639 1.100684 3.594745 5.469980 5.876889 11 12 13 14 15 11 H 0.000000 12 H 2.487400 0.000000 13 H 5.402251 3.458242 0.000000 14 H 5.993385 5.053286 2.712498 0.000000 15 S 5.566134 4.267639 2.442655 2.442740 0.000000 16 O 6.966001 5.445790 2.884739 2.885133 1.442048 17 O 5.325018 4.383493 3.632365 3.632552 1.445709 18 H 5.876727 5.469549 3.936549 1.744014 2.486286 19 H 4.809920 2.633589 1.743992 3.936562 2.486089 16 17 18 19 16 O 0.000000 17 O 2.452817 0.000000 18 H 3.193776 3.027999 0.000000 19 H 3.193014 3.027604 4.591680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3683020 0.7482439 0.6792890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7787549064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000195 -0.000001 0.000596 Rot= 1.000000 -0.000001 -0.000127 -0.000001 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) = -0.814267538839E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.62D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001551176 -0.000150101 0.004678176 2 6 -0.001564774 0.000109269 0.004688052 3 6 -0.000210028 0.000186445 0.000156015 4 6 0.001249521 -0.000031169 -0.003344520 5 6 0.001264016 0.000051311 -0.003344051 6 6 -0.000178665 -0.000195635 0.000144768 7 6 -0.000644446 -0.002705518 0.005407131 8 6 -0.000655206 0.002666306 0.005434433 9 1 0.000019917 0.000012552 -0.000076872 10 1 0.000220170 -0.000010855 -0.000536841 11 1 0.000222226 0.000014581 -0.000536333 12 1 0.000024830 -0.000013052 -0.000078565 13 1 0.000144848 -0.000935421 0.000552565 14 1 0.000144206 0.000933672 0.000557742 15 16 -0.001135596 0.000002646 -0.006048067 16 8 0.000554556 0.000042530 -0.006218844 17 8 0.002077824 0.000028473 -0.003602102 18 1 0.000008590 -0.000070035 0.001085026 19 1 0.000009186 0.000064001 0.001082287 ------------------------------------------------------------------- Cartesian Forces: Max 0.006218844 RMS 0.002086368 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005785944 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 5.61757 # 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 0.691505 -0.711812 -0.535205 2 6 0 0.692023 0.713432 -0.533138 3 6 0 1.818305 1.414536 -0.115006 4 6 0 2.919705 0.696538 0.376752 5 6 0 2.919004 -0.699449 0.375094 6 6 0 1.816978 -1.415093 -0.118626 7 6 0 -0.682504 -1.279654 -0.701777 8 6 0 -0.681761 1.282535 -0.697583 9 1 0 1.827049 2.502454 -0.113719 10 1 0 3.774653 1.238773 0.779530 11 1 0 3.773335 -1.243531 0.776684 12 1 0 1.824610 -2.503023 -0.120113 13 1 0 -0.982544 -1.377798 -1.761467 14 1 0 -0.981892 1.384365 -1.756895 15 16 0 -1.623147 0.000218 0.152570 16 8 0 -3.010418 0.000922 -0.239986 17 8 0 -1.349318 -0.002308 1.572009 18 1 0 -0.791884 2.296571 -0.282226 19 1 0 -0.793269 -2.295027 -0.289847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425246 0.000000 3 C 2.442868 1.391004 0.000000 4 C 2.789263 2.406398 1.403719 0.000000 5 C 2.406356 2.789366 2.433243 1.395989 0.000000 6 C 1.390982 2.442941 2.829631 2.433186 1.403698 7 C 1.496025 2.426964 3.722500 4.247878 3.803571 8 C 2.426860 1.496062 2.570437 3.803701 4.247871 9 H 3.434912 2.159814 1.087954 2.166977 3.418112 10 H 3.878029 3.391414 2.158329 1.089580 2.156944 11 H 3.391379 3.878121 3.417978 2.156965 1.089578 12 H 2.159783 3.434956 3.917567 3.418084 2.166981 13 H 2.179380 2.947238 4.284007 4.909419 4.499681 14 H 2.947329 2.179386 3.246200 4.499779 4.909649 15 S 2.517466 2.517714 3.730346 4.601372 4.601107 16 O 3.781452 3.781756 5.032941 6.002550 6.002241 17 O 3.018063 3.018443 3.858406 4.487937 4.487448 18 H 3.363750 2.184323 2.760260 4.095150 4.814447 19 H 2.184336 3.363942 4.540016 4.814560 4.094996 6 7 8 9 10 6 C 0.000000 7 C 2.570179 0.000000 8 C 3.722376 2.562193 0.000000 9 H 3.917563 4.576899 2.850127 0.000000 10 H 3.417920 5.329446 4.695040 2.487558 0.000000 11 H 2.158321 4.694855 5.329386 4.314308 2.482306 12 H 1.087957 2.849664 4.576660 5.005481 4.314285 13 H 3.246173 1.105711 2.880919 5.066087 5.994500 14 H 4.284223 2.880955 1.105708 3.440973 5.392529 15 S 3.729760 1.803549 1.803693 4.270357 5.573450 16 O 5.032254 2.696722 2.697142 5.447449 6.972007 17 O 3.857414 2.691906 2.692119 4.382330 5.331359 18 H 4.539755 3.602411 1.101325 2.632413 4.806197 19 H 2.759890 1.101335 3.602448 5.469270 5.873433 11 12 13 14 15 11 H 0.000000 12 H 2.487588 0.000000 13 H 5.392460 3.440972 0.000000 14 H 5.994752 5.066290 2.762167 0.000000 15 S 5.573011 4.269379 2.443939 2.443999 0.000000 16 O 6.971484 5.446247 2.885835 2.886148 1.441743 17 O 5.330549 4.380716 3.624715 3.624840 1.445612 18 H 5.873231 5.468859 3.965538 1.744382 2.480581 19 H 4.805935 2.631608 1.744362 3.965568 2.480439 16 17 18 19 16 O 0.000000 17 O 2.458168 0.000000 18 H 3.192754 3.005622 0.000000 19 H 3.192118 3.005372 4.591604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3765464 0.7491570 0.6783945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8729875333 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000257 -0.000001 0.000565 Rot= 1.000000 -0.000001 -0.000133 -0.000001 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) = -0.825003382986E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.38D-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 -0.001127746 -0.000113780 0.003996993 2 6 -0.001137246 0.000079057 0.004003060 3 6 -0.000002543 0.000096352 0.000282064 4 6 0.001460993 -0.000017851 -0.003208350 5 6 0.001473505 0.000036627 -0.003210607 6 6 0.000023449 -0.000103901 0.000270886 7 6 -0.000348459 -0.002254208 0.004588542 8 6 -0.000353275 0.002223009 0.004605899 9 1 0.000018685 0.000006282 -0.000026291 10 1 0.000228313 -0.000009867 -0.000522250 11 1 0.000230167 0.000013221 -0.000522331 12 1 0.000022901 -0.000006734 -0.000027999 13 1 0.000140809 -0.000764135 0.000486861 14 1 0.000140667 0.000762602 0.000490801 15 16 -0.001871220 0.000000419 -0.004531222 16 8 0.000216595 0.000036249 -0.005851525 17 8 0.000825186 0.000021604 -0.002605456 18 1 0.000029554 -0.000072079 0.000891311 19 1 0.000029665 0.000067133 0.000889614 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851525 RMS 0.001786554 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006359086 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 = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 5.86168 # 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 0.688802 -0.712042 -0.524702 2 6 0 0.689298 0.713572 -0.522622 3 6 0 1.818560 1.414767 -0.114115 4 6 0 2.924122 0.696458 0.367841 5 6 0 2.923454 -0.699318 0.366173 6 6 0 1.817300 -1.415343 -0.117766 7 6 0 -0.683156 -1.285199 -0.689616 8 6 0 -0.682421 1.288000 -0.685383 9 1 0 1.827732 2.502678 -0.113931 10 1 0 3.782912 1.238663 0.762428 11 1 0 3.781654 -1.243317 0.759570 12 1 0 1.825424 -2.503262 -0.120382 13 1 0 -0.978574 -1.401038 -1.748512 14 1 0 -0.977925 1.407562 -1.743838 15 16 0 -1.625362 0.000218 0.148423 16 8 0 -3.010189 0.000993 -0.252009 17 8 0 -1.348914 -0.002268 1.567346 18 1 0 -0.790876 2.296170 -0.254088 19 1 0 -0.792262 -2.294771 -0.261760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425615 0.000000 3 C 2.443000 1.390606 0.000000 4 C 2.788756 2.405755 1.403751 0.000000 5 C 2.405721 2.788848 2.433274 1.395778 0.000000 6 C 1.390589 2.443067 2.830112 2.433223 1.403733 7 C 1.495986 2.430350 3.725534 4.249428 3.803365 8 C 2.430275 1.496018 2.568525 3.803466 4.249416 9 H 3.435159 2.159621 1.087950 2.167165 3.418170 10 H 3.877560 3.390800 2.158245 1.089590 2.156724 11 H 3.390773 3.877640 3.417963 2.156742 1.089588 12 H 2.159596 3.435200 3.918040 3.418144 2.167168 13 H 2.180039 2.959084 4.292315 4.910140 4.493343 14 H 2.959222 2.180051 3.236723 4.493421 4.910382 15 S 2.513119 2.513330 3.732355 4.607679 4.607439 16 O 3.776945 3.777196 5.033348 6.006991 6.006722 17 O 3.005450 3.005778 3.855928 4.492868 4.492418 18 H 3.363334 2.183493 2.757829 4.092320 4.811852 19 H 2.183510 3.363509 4.538596 4.812001 4.092226 6 7 8 9 10 6 C 0.000000 7 C 2.568313 0.000000 8 C 3.725434 2.573202 0.000000 9 H 3.918036 4.580828 2.846554 0.000000 10 H 3.417912 5.331424 4.694443 2.487663 0.000000 11 H 2.158240 4.694297 5.331362 4.314312 2.481981 12 H 1.087952 2.846169 4.580631 5.005944 4.314292 13 H 3.236734 1.105419 2.906694 5.078012 5.995381 14 H 4.292574 2.906757 1.105416 3.424556 5.382887 15 S 3.731835 1.800655 1.800764 4.272586 5.582131 16 O 5.032761 2.694601 2.694941 5.448209 6.979050 17 O 3.855035 2.680116 2.680260 4.380927 5.340734 18 H 4.538336 3.609362 1.101901 2.630475 4.803245 19 H 2.757524 1.101907 3.609400 5.468248 5.870803 11 12 13 14 15 11 H 0.000000 12 H 2.487693 0.000000 13 H 5.382855 3.424633 0.000000 14 H 5.995649 5.078279 2.808604 0.000000 15 S 5.581730 4.271720 2.445448 2.445494 0.000000 16 O 6.978591 5.447180 2.886637 2.886882 1.441559 17 O 5.339984 4.379476 3.617820 3.617899 1.445605 18 H 5.870562 5.467856 3.992227 1.744696 2.475839 19 H 4.803059 2.629778 1.744678 3.992279 2.475738 16 17 18 19 16 O 0.000000 17 O 2.463716 0.000000 18 H 3.192679 2.985271 0.000000 19 H 3.192151 2.985140 4.590948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3844617 0.7495007 0.6771484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9276290568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000306 -0.000001 0.000527 Rot= 1.000000 -0.000001 -0.000138 -0.000001 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) = -0.834275493798E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.21D-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 -0.000771426 -0.000087012 0.003434411 2 6 -0.000777945 0.000058030 0.003437948 3 6 0.000184183 0.000031265 0.000340914 4 6 0.001615190 -0.000009309 -0.003071510 5 6 0.001625820 0.000026321 -0.003075844 6 6 0.000205193 -0.000037297 0.000330228 7 6 -0.000161762 -0.001773595 0.003926552 8 6 -0.000163469 0.001747927 0.003936537 9 1 0.000021370 0.000001884 0.000009767 10 1 0.000228977 -0.000008909 -0.000502028 11 1 0.000230607 0.000011859 -0.000502591 12 1 0.000024858 -0.000002295 0.000008132 13 1 0.000131747 -0.000607710 0.000424824 14 1 0.000131868 0.000606145 0.000427654 15 16 -0.002234215 0.000000413 -0.003363932 16 8 0.000041456 0.000030399 -0.005426270 17 8 -0.000400115 0.000015841 -0.001790187 18 1 0.000033870 -0.000073413 0.000728090 19 1 0.000033793 0.000069457 0.000727307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426270 RMS 0.001558133 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 = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006625300 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 = 0.24406 NET REACTION COORDINATE UP TO THIS POINT = 6.10574 # 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 0.686751 -0.712230 -0.514367 2 6 0 0.687230 0.713675 -0.512278 3 6 0 1.819395 1.414868 -0.113006 4 6 0 2.929552 0.696386 0.358131 5 6 0 2.928915 -0.699195 0.356448 6 6 0 1.818197 -1.415462 -0.116691 7 6 0 -0.683399 -1.290068 -0.677712 8 6 0 -0.682667 1.292791 -0.673457 9 1 0 1.828657 2.502783 -0.113096 10 1 0 3.792362 1.238611 0.743833 11 1 0 3.791163 -1.243162 0.740947 12 1 0 1.826470 -2.503383 -0.119607 13 1 0 -0.974325 -1.421975 -1.735713 14 1 0 -0.973672 1.428447 -1.730957 15 16 0 -1.628172 0.000219 0.144949 16 8 0 -3.010222 0.001060 -0.264671 17 8 0 -1.351283 -0.002235 1.563823 18 1 0 -0.789674 2.295417 -0.227841 19 1 0 -0.791065 -2.294150 -0.235538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425906 0.000000 3 C 2.443055 1.390284 0.000000 4 C 2.788478 2.405394 1.403792 0.000000 5 C 2.405366 2.788555 2.433245 1.395583 0.000000 6 C 1.390270 2.443112 2.830332 2.433201 1.403778 7 C 1.495958 2.433306 3.728210 4.251163 3.803608 8 C 2.433254 1.495985 2.566968 3.803682 4.251145 9 H 3.435298 2.159423 1.087954 2.167278 3.418143 10 H 3.877328 3.390460 2.158202 1.089594 2.156549 11 H 3.390439 3.877394 3.417927 2.156565 1.089593 12 H 2.159404 3.435334 3.918262 3.418120 2.167280 13 H 2.180504 2.969605 4.299503 4.910386 4.487185 14 H 2.969780 2.180521 3.227875 4.487244 4.910631 15 S 2.510209 2.510389 3.735438 4.615511 4.615296 16 O 3.773425 3.773629 5.034586 6.012676 6.012444 17 O 2.996089 2.996374 3.856571 4.501923 4.501511 18 H 3.362718 2.182673 2.756048 4.090587 4.810094 19 H 2.182695 3.362878 4.537216 4.810274 4.090547 6 7 8 9 10 6 C 0.000000 7 C 2.566798 0.000000 8 C 3.728129 2.582863 0.000000 9 H 3.918260 4.584205 2.843383 0.000000 10 H 3.417884 5.333615 4.694415 2.487689 0.000000 11 H 2.158199 4.694306 5.333550 4.314270 2.481775 12 H 1.087956 2.843072 4.584044 5.006170 4.314253 13 H 3.227918 1.105171 2.929745 5.088547 5.995679 14 H 4.299791 2.929830 1.105166 3.409504 5.373612 15 S 3.734979 1.798390 1.798475 4.275404 5.592358 16 O 5.034090 2.692901 2.693174 5.449434 6.987400 17 O 3.855767 2.670030 2.670124 4.381688 5.354359 18 H 4.536956 3.615160 1.102399 2.629035 4.801671 19 H 2.755806 1.102402 3.615200 5.467037 5.869188 11 12 13 14 15 11 H 0.000000 12 H 2.487715 0.000000 13 H 5.373611 3.409647 0.000000 14 H 5.995953 5.088863 2.850425 0.000000 15 S 5.591995 4.274642 2.446843 2.446881 0.000000 16 O 6.987002 5.448565 2.886844 2.887034 1.441475 17 O 5.353669 4.380387 3.611744 3.611788 1.445641 18 H 5.868915 5.466663 4.015816 1.744950 2.471839 19 H 4.801553 2.628443 1.744935 4.015887 2.471770 16 17 18 19 16 O 0.000000 17 O 2.468902 0.000000 18 H 3.193159 2.967266 0.000000 19 H 3.192725 2.967223 4.589574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3921089 0.7492669 0.6755814 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9451253014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000346 -0.000001 0.000474 Rot= 1.000000 0.000000 -0.000141 -0.000001 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) = -0.842410262281E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.60D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-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 -0.000485687 -0.000066624 0.002986839 2 6 -0.000490179 0.000042738 0.002988867 3 6 0.000341954 -0.000011031 0.000347155 4 6 0.001705651 -0.000003176 -0.002937535 5 6 0.001714608 0.000018241 -0.002943164 6 6 0.000358716 0.000006281 0.000337147 7 6 -0.000029608 -0.001348738 0.003390217 8 6 -0.000029871 0.001327207 0.003394874 9 1 0.000026946 -0.000001145 0.000030597 10 1 0.000224125 -0.000008292 -0.000479519 11 1 0.000225516 0.000010870 -0.000480409 12 1 0.000029764 0.000000772 0.000029076 13 1 0.000121456 -0.000475473 0.000366949 14 1 0.000121693 0.000473819 0.000368825 15 16 -0.002374668 0.000001038 -0.002455135 16 8 -0.000026922 0.000025272 -0.005006107 17 8 -0.001498096 0.000011315 -0.001128653 18 1 0.000032352 -0.000069963 0.000595022 19 1 0.000032253 0.000066889 0.000594955 ------------------------------------------------------------------- Cartesian Forces: Max 0.005006107 RMS 0.001394488 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006471485 at pt 47 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 6.34976 # 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 0.685363 -0.712377 -0.504289 2 6 0 0.685829 0.713744 -0.502194 3 6 0 1.820821 1.414871 -0.111827 4 6 0 2.935817 0.696323 0.347802 5 6 0 2.935209 -0.699081 0.346097 6 6 0 1.819678 -1.415480 -0.115546 7 6 0 -0.683266 -1.294146 -0.666209 8 6 0 -0.682534 1.296797 -0.661944 9 1 0 1.829939 2.502798 -0.111569 10 1 0 3.802704 1.238609 0.724163 11 1 0 3.801563 -1.243062 0.721235 12 1 0 1.827862 -2.503414 -0.118142 13 1 0 -0.969890 -1.440214 -1.723328 14 1 0 -0.969227 1.446623 -1.718513 15 16 0 -1.631389 0.000221 0.142161 16 8 0 -3.010357 0.001122 -0.277690 17 8 0 -1.356623 -0.002209 1.561497 18 1 0 -0.788407 2.294373 -0.203861 19 1 0 -0.789802 -2.293221 -0.211557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426123 0.000000 3 C 2.443047 1.390027 0.000000 4 C 2.788376 2.405254 1.403847 0.000000 5 C 2.405232 2.788438 2.433177 1.395405 0.000000 6 C 1.390016 2.443094 2.830354 2.433140 1.403835 7 C 1.495934 2.435764 3.730492 4.252993 3.804239 8 C 2.435729 1.495957 2.565805 3.804289 4.252969 9 H 3.435351 2.159234 1.087965 2.167335 3.418057 10 H 3.877275 3.390332 2.158195 1.089594 2.156415 11 H 3.390316 3.877328 3.417885 2.156428 1.089593 12 H 2.159219 3.435381 3.918296 3.418038 2.167337 13 H 2.180749 2.978608 4.305406 4.910083 4.481249 14 H 2.978806 2.180769 3.219755 4.481292 4.910324 15 S 2.508591 2.508746 3.739452 4.624523 4.624330 16 O 3.770778 3.770944 5.036514 6.019263 6.019066 17 O 2.990236 2.990488 3.860606 4.515091 4.514715 18 H 3.361964 2.181917 2.755007 4.089980 4.809214 19 H 2.181942 3.362112 4.535995 4.809417 4.089984 6 7 8 9 10 6 C 0.000000 7 C 2.565673 0.000000 8 C 3.730423 2.590946 0.000000 9 H 3.918294 4.587005 2.840752 0.000000 10 H 3.417850 5.335908 4.694895 2.487654 0.000000 11 H 2.158194 4.694817 5.335841 4.314201 2.481673 12 H 1.087967 2.840506 4.586873 5.006217 4.314187 13 H 3.219823 1.104984 2.949634 5.097466 5.995328 14 H 4.305708 2.949734 1.104979 3.396043 5.364817 15 S 3.739048 1.796603 1.796669 4.278792 5.603722 16 O 5.036098 2.691471 2.691688 5.451096 6.996634 17 O 3.859883 2.661800 2.661860 4.385019 5.372096 18 H 4.535738 3.619709 1.102818 2.628249 4.801475 19 H 2.754820 1.102819 3.619749 5.465789 5.868604 11 12 13 14 15 11 H 0.000000 12 H 2.487677 0.000000 13 H 5.364841 3.396237 0.000000 14 H 5.995600 5.097811 2.886841 0.000000 15 S 5.603396 4.278126 2.447955 2.447987 0.000000 16 O 6.996292 5.450369 2.886317 2.886460 1.441467 17 O 5.371465 4.383852 3.606590 3.606612 1.445689 18 H 5.868311 5.465434 4.035946 1.745150 2.468499 19 H 4.801414 2.627751 1.745137 4.036030 2.468453 16 17 18 19 16 O 0.000000 17 O 2.473348 0.000000 18 H 3.193981 2.951889 0.000000 19 H 3.193626 2.951904 4.587601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3994003 0.7484960 0.6737496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9284884510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000378 -0.000001 0.000409 Rot= 1.000000 0.000000 -0.000142 -0.000001 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) = -0.849715964531E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.89D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000266532 -0.000050537 0.002639362 2 6 -0.000269715 0.000030941 0.002640559 3 6 0.000466957 -0.000035311 0.000316849 4 6 0.001739677 0.000001533 -0.002808533 5 6 0.001747192 0.000011639 -0.002814749 6 6 0.000480294 0.000031597 0.000307560 7 6 0.000069254 -0.001008498 0.002968172 8 6 0.000069544 0.000990194 0.002969152 9 1 0.000033798 -0.000003100 0.000038927 10 1 0.000215841 -0.000007925 -0.000456448 11 1 0.000217001 0.000010176 -0.000457509 12 1 0.000036047 0.000002768 0.000037525 13 1 0.000111612 -0.000370663 0.000315858 14 1 0.000111881 0.000368954 0.000316981 15 16 -0.002389952 0.000001567 -0.001752797 16 8 -0.000029484 0.000020991 -0.004632103 17 8 -0.002402874 0.000008018 -0.000611631 18 1 0.000029754 -0.000062654 0.000491196 19 1 0.000029705 0.000060310 0.000491628 ------------------------------------------------------------------- Cartesian Forces: Max 0.004632103 RMS 0.001285225 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005928365 at pt 47 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 = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 6.59381 # 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 0.684585 -0.712485 -0.494545 2 6 0 0.685041 0.713783 -0.492447 3 6 0 1.822782 1.414812 -0.110714 4 6 0 2.942663 0.696269 0.337087 5 6 0 2.942082 -0.698979 0.335357 6 6 0 1.821686 -1.415433 -0.114469 7 6 0 -0.682797 -1.297450 -0.655193 8 6 0 -0.682063 1.300035 -0.650929 9 1 0 1.831635 2.502755 -0.109743 10 1 0 3.813572 1.238642 0.703906 11 1 0 3.812485 -1.243003 0.700929 12 1 0 1.829653 -2.503384 -0.116379 13 1 0 -0.965361 -1.455745 -1.711521 14 1 0 -0.964687 1.462081 -1.706667 15 16 0 -1.634842 0.000223 0.140029 16 8 0 -3.010463 0.001179 -0.290819 17 8 0 -1.364743 -0.002189 1.560301 18 1 0 -0.787114 2.293141 -0.182230 19 1 0 -0.788511 -2.292087 -0.189903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426269 0.000000 3 C 2.442991 1.389826 0.000000 4 C 2.788389 2.405263 1.403910 0.000000 5 C 2.405247 2.788439 2.433089 1.395249 0.000000 6 C 1.389818 2.443029 2.830247 2.433059 1.403901 7 C 1.495903 2.437730 3.732392 4.254820 3.805142 8 C 2.437707 1.495922 2.565006 3.805174 4.254791 9 H 3.435340 2.159065 1.087980 2.167356 3.417939 10 H 3.877337 3.390346 2.158214 1.089591 2.156316 11 H 3.390334 3.877378 3.417844 2.156327 1.089590 12 H 2.159053 3.435364 3.918205 3.417923 2.167358 13 H 2.180777 2.986105 4.310037 4.909238 4.475547 14 H 2.986314 2.180799 3.212365 4.475577 4.909469 15 S 2.508063 2.508197 3.744208 4.634314 4.634142 16 O 3.768846 3.768980 5.038954 6.026369 6.026202 17 O 2.987752 2.987977 3.867881 4.531870 4.531528 18 H 3.361134 2.181249 2.754657 4.090345 4.809114 19 H 2.181276 3.361272 4.535000 4.809330 4.090381 6 7 8 9 10 6 C 0.000000 7 C 2.564905 0.000000 8 C 3.732334 2.597488 0.000000 9 H 3.918203 4.589275 2.838679 0.000000 10 H 3.417816 5.338188 4.695752 2.487585 0.000000 11 H 2.158214 4.695699 5.338120 4.314123 2.481647 12 H 1.087981 2.838486 4.589167 5.006143 4.314112 13 H 3.212450 1.104866 2.966384 5.104763 5.994349 14 H 4.310343 2.966491 1.104861 3.384168 5.356543 15 S 3.743853 1.795194 1.795247 4.282700 5.615769 16 O 5.038606 2.690211 2.690382 5.453126 7.006301 17 O 3.867227 2.655403 2.655443 4.390971 5.393332 18 H 4.534749 3.623109 1.103166 2.628125 4.802449 19 H 2.754513 1.103165 3.623150 5.464623 5.868911 11 12 13 14 15 11 H 0.000000 12 H 2.487604 0.000000 13 H 5.356584 3.384395 0.000000 14 H 5.994612 5.105121 2.917830 0.000000 15 S 5.615478 4.282116 2.448731 2.448759 0.000000 16 O 7.006009 5.452521 2.885041 2.885145 1.441514 17 O 5.392757 4.389920 3.602381 3.602390 1.445729 18 H 5.868611 5.464289 4.052733 1.745309 2.465758 19 H 4.802429 2.627706 1.745298 4.052824 2.465729 16 17 18 19 16 O 0.000000 17 O 2.476903 0.000000 18 H 3.195022 2.939151 0.000000 19 H 3.194733 2.939199 4.585235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4062325 0.7472765 0.6717273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8827652833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000400 -0.000001 0.000341 Rot= 1.000000 0.000000 -0.000141 0.000000 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) = -0.856447572119E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.66D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 -0.000105016 -0.000037814 0.002371915 2 6 -0.000107358 0.000021665 0.002372684 3 6 0.000559356 -0.000047360 0.000265577 4 6 0.001731458 0.000004931 -0.002686207 5 6 0.001737749 0.000006562 -0.002692508 6 6 0.000570028 0.000044458 0.000256966 7 6 0.000142413 -0.000752762 0.002648489 8 6 0.000142819 0.000736992 0.002647096 9 1 0.000040448 -0.000004189 0.000038884 10 1 0.000205928 -0.000007605 -0.000433751 11 1 0.000206880 0.000009576 -0.000434862 12 1 0.000042239 0.000003902 0.000037591 13 1 0.000102791 -0.000291918 0.000274138 14 1 0.000103056 0.000290213 0.000274725 15 16 -0.002340648 0.000001821 -0.001218916 16 8 0.000004943 0.000017531 -0.004321736 17 8 -0.003092568 0.000005790 -0.000228041 18 1 0.000027732 -0.000054328 0.000413607 19 1 0.000027750 0.000052534 0.000414349 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321736 RMS 0.001214909 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005216631 at pt 47 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 = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 6.83793 # 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 0.684321 -0.712557 -0.485173 2 6 0 0.684769 0.713795 -0.483072 3 6 0 1.825183 1.414715 -0.109766 4 6 0 2.949839 0.696224 0.326197 5 6 0 2.949281 -0.698890 0.324441 6 6 0 1.824127 -1.415348 -0.113555 7 6 0 -0.682047 -1.300088 -0.644656 8 6 0 -0.681312 1.302611 -0.640402 9 1 0 1.833734 2.502675 -0.107936 10 1 0 3.824634 1.238696 0.683483 11 1 0 3.823595 -1.242972 0.680452 12 1 0 1.831832 -2.503316 -0.114633 13 1 0 -0.960827 -1.468890 -1.700307 14 1 0 -0.960140 1.475147 -1.695430 15 16 0 -1.638403 0.000226 0.138475 16 8 0 -3.010447 0.001229 -0.303903 17 8 0 -1.375187 -0.002174 1.560063 18 1 0 -0.785796 2.291803 -0.162710 19 1 0 -0.787193 -2.290834 -0.170345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442905 1.389672 0.000000 4 C 2.788469 2.405362 1.403975 0.000000 5 C 2.405350 2.788507 2.432994 1.395115 0.000000 6 C 1.389666 2.442934 2.830066 2.432970 1.403968 7 C 1.495858 2.439267 3.733961 4.256573 3.806197 8 C 2.439253 1.495872 2.564499 3.806215 4.256540 9 H 3.435284 2.158920 1.087995 2.167355 3.417808 10 H 3.877462 3.390446 2.158248 1.089585 2.156245 11 H 3.390437 3.877493 3.417806 2.156253 1.089584 12 H 2.158911 3.435303 3.918040 3.417796 2.167357 13 H 2.180620 2.992283 4.313566 4.907927 4.470062 14 H 2.992495 2.180641 3.205621 4.470083 4.908146 15 S 2.508395 2.508511 3.749510 4.644525 4.644372 16 O 3.767448 3.767556 5.041721 6.033660 6.033519 17 O 2.988178 2.988383 3.877921 4.551487 4.551176 18 H 3.360269 2.180666 2.754868 4.091439 4.809612 19 H 2.180695 3.360397 4.534233 4.809831 4.091496 6 7 8 9 10 6 C 0.000000 7 C 2.564422 0.000000 8 C 3.733911 2.602703 0.000000 9 H 3.918038 4.591103 2.837098 0.000000 10 H 3.417784 5.340370 4.696840 2.487503 0.000000 11 H 2.158248 4.696806 5.340303 4.314044 2.481670 12 H 1.087996 2.836947 4.591014 5.005996 4.314036 13 H 3.205716 1.104812 2.980393 5.110630 5.992839 14 H 4.313865 2.980502 1.104807 3.373675 5.348757 15 S 3.749197 1.794081 1.794124 4.287038 5.628109 16 O 5.041431 2.689049 2.689182 5.455431 7.016024 17 O 3.877327 2.650625 2.650655 4.399280 5.417222 18 H 4.533992 3.625565 1.103453 2.628575 4.804284 19 H 2.754758 1.103451 3.625605 5.463596 5.869885 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 5.348808 3.373921 0.000000 14 H 5.993089 5.110988 2.944041 0.000000 15 S 5.627850 4.286527 2.449189 2.449212 0.000000 16 O 7.015777 5.454928 2.883077 2.883148 1.441598 17 O 5.416699 4.398328 3.599022 3.599024 1.445752 18 H 5.869587 5.463283 4.066651 1.745438 2.463529 19 H 4.804293 2.628221 1.745430 4.066744 2.463510 16 17 18 19 16 O 0.000000 17 O 2.479607 0.000000 18 H 3.196207 2.928764 0.000000 19 H 3.195974 2.928824 4.582644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4125608 0.7457188 0.6695872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8143615857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000413 -0.000001 0.000279 Rot= 1.000000 0.000000 -0.000139 0.000000 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) = -0.862786148613E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.42D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.98D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-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 0.000010148 -0.000027816 0.002164379 2 6 0.000008340 0.000014346 0.002164938 3 6 0.000622826 -0.000052306 0.000206161 4 6 0.001695204 0.000007344 -0.002571925 5 6 0.001700471 0.000002755 -0.002578003 6 6 0.000631445 0.000050027 0.000198185 7 6 0.000194438 -0.000568803 0.002413594 8 6 0.000194786 0.000555013 0.002410813 9 1 0.000046000 -0.000004665 0.000034248 10 1 0.000195529 -0.000007220 -0.000412061 11 1 0.000196312 0.000008956 -0.000413148 12 1 0.000047435 0.000004425 0.000033051 13 1 0.000095098 -0.000235111 0.000242538 14 1 0.000095345 0.000233453 0.000242778 15 16 -0.002262025 0.000001852 -0.000820425 16 8 0.000057983 0.000014778 -0.004073587 17 8 -0.003582645 0.000004383 0.000042523 18 1 0.000026618 -0.000047170 0.000357517 19 1 0.000026692 0.000045760 0.000358425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073587 RMS 0.001168098 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004577534 at pt 47 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 7.08215 # 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 0.684460 -0.712600 -0.476165 2 6 0 0.684902 0.713784 -0.474062 3 6 0 1.827917 1.414600 -0.109031 4 6 0 2.957151 0.696189 0.315276 5 6 0 2.956614 -0.698813 0.313495 6 6 0 1.826896 -1.415241 -0.112854 7 6 0 -0.681079 -1.302203 -0.634518 8 6 0 -0.680343 1.304669 -0.630278 9 1 0 1.836179 2.502575 -0.106344 10 1 0 3.835653 1.238762 0.663169 11 1 0 3.834656 -1.242960 0.660085 12 1 0 1.834346 -2.503226 -0.113101 13 1 0 -0.956353 -1.480141 -1.689586 14 1 0 -0.955653 1.486318 -1.684699 15 16 0 -1.641987 0.000229 0.137399 16 8 0 -3.010252 0.001273 -0.316880 17 8 0 -1.387430 -0.002161 1.560564 18 1 0 -0.784441 2.290410 -0.144873 19 1 0 -0.785833 -2.289512 -0.152460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426386 0.000000 3 C 2.442797 1.389559 0.000000 4 C 2.788582 2.405511 1.404037 0.000000 5 C 2.405501 2.788612 2.432899 1.395003 0.000000 6 C 1.389554 2.442820 2.829844 2.432881 1.404032 7 C 1.495796 2.440462 3.735267 4.258215 3.807311 8 C 2.440453 1.495808 2.564206 3.807320 4.258181 9 H 3.435196 2.158802 1.088010 2.167342 3.417678 10 H 3.877617 3.390594 2.158290 1.089578 2.156195 11 H 3.390588 3.877640 3.417772 2.156202 1.089578 12 H 2.158795 3.435211 3.917833 3.417668 2.167343 13 H 2.180316 2.997419 4.316230 4.906261 4.464764 14 H 2.997627 2.180337 3.199396 4.464778 4.906466 15 S 2.509370 2.509473 3.755184 4.654897 4.654761 16 O 3.766415 3.766502 5.044658 6.040896 6.040777 17 O 2.990939 2.991127 3.890144 4.573163 4.572879 18 H 3.359388 2.180156 2.755493 4.093017 4.810514 19 H 2.180183 3.359505 4.533654 4.810729 4.093086 6 7 8 9 10 6 C 0.000000 7 C 2.564147 0.000000 8 C 3.735223 2.606876 0.000000 9 H 3.917832 4.592591 2.835907 0.000000 10 H 3.417755 5.342412 4.698039 2.487422 0.000000 11 H 2.158290 4.698018 5.342347 4.313972 2.481724 12 H 1.088011 2.835789 4.592516 5.005806 4.313965 13 H 3.199496 1.104811 2.992237 5.115361 5.990927 14 H 4.316517 2.992343 1.104806 3.364270 5.341384 15 S 3.754907 1.793189 1.793223 4.291711 5.640473 16 O 5.044417 2.687934 2.688036 5.457906 7.025546 17 O 3.889603 2.647154 2.647181 4.409529 5.442959 18 H 4.533426 3.627299 1.103693 2.629477 4.806679 19 H 2.755408 1.103690 3.627337 5.462707 5.871295 11 12 13 14 15 11 H 0.000000 12 H 2.487434 0.000000 13 H 5.341440 3.364522 0.000000 14 H 5.991163 5.115709 2.966463 0.000000 15 S 5.640243 4.291262 2.449380 2.449399 0.000000 16 O 7.025336 5.457488 2.880523 2.880567 1.441707 17 O 5.442484 4.408664 3.596350 3.596351 1.445755 18 H 5.871006 5.462417 4.078326 1.745549 2.461705 19 H 4.806706 2.629175 1.745542 4.078417 2.461692 16 17 18 19 16 O 0.000000 17 O 2.481604 0.000000 18 H 3.197494 2.920273 0.000000 19 H 3.197306 2.920333 4.579928 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4184030 0.7439271 0.6673870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7295513220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000418 -0.000001 0.000230 Rot= 1.000000 0.000000 -0.000136 0.000000 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) = -0.868844235319E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090224 -0.000020085 0.002000121 2 6 0.000088778 0.000008660 0.002000588 3 6 0.000662604 -0.000053686 0.000147093 4 6 0.001641952 0.000009032 -0.002466246 5 6 0.001646377 -0.000000058 -0.002471951 6 6 0.000669648 0.000051886 0.000139710 7 6 0.000229765 -0.000440364 0.002243618 8 6 0.000230006 0.000428118 0.002240134 9 1 0.000050131 -0.000004783 0.000027686 10 1 0.000185173 -0.000006777 -0.000391812 11 1 0.000185818 0.000008322 -0.000392838 12 1 0.000051293 0.000004586 0.000026579 13 1 0.000088397 -0.000195273 0.000219902 14 1 0.000088627 0.000193692 0.000219940 15 16 -0.002172263 0.000001746 -0.000527144 16 8 0.000118985 0.000012591 -0.003876504 17 8 -0.003908175 0.000003545 0.000224474 18 1 0.000026274 -0.000041945 0.000317837 19 1 0.000026387 0.000040792 0.000318812 ------------------------------------------------------------------- Cartesian Forces: Max 0.003908175 RMS 0.001133458 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004113577 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32643 # 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 0.684902 -0.712618 -0.467486 2 6 0 0.685338 0.713755 -0.465380 3 6 0 1.830894 1.414474 -0.108523 4 6 0 2.964471 0.696162 0.304403 5 6 0 2.963952 -0.698748 0.302596 6 6 0 1.829902 -1.415123 -0.112377 7 6 0 -0.679950 -1.303931 -0.624667 8 6 0 -0.679212 1.306346 -0.620443 9 1 0 1.838903 2.502463 -0.105058 10 1 0 3.846488 1.238833 0.643105 11 1 0 3.845528 -1.242960 0.639970 12 1 0 1.837128 -2.503123 -0.111872 13 1 0 -0.951979 -1.490001 -1.679215 14 1 0 -0.951266 1.496099 -1.674324 15 16 0 -1.645547 0.000232 0.136698 16 8 0 -3.009846 0.001313 -0.329747 17 8 0 -1.401002 -0.002150 1.561603 18 1 0 -0.783030 2.288978 -0.128258 19 1 0 -0.784417 -2.288143 -0.135793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426374 0.000000 3 C 2.442677 1.389479 0.000000 4 C 2.788711 2.405686 1.404093 0.000000 5 C 2.405679 2.788734 2.432807 1.394911 0.000000 6 C 1.389475 2.442695 2.829600 2.432792 1.404089 7 C 1.495719 2.441402 3.736371 4.259736 3.808423 8 C 2.441396 1.495729 2.564056 3.808424 4.259701 9 H 3.435086 2.158708 1.088024 2.167322 3.417553 10 H 3.877783 3.390770 2.158336 1.089571 2.156162 11 H 3.390764 3.877801 3.417741 2.156168 1.089571 12 H 2.158702 3.435097 3.917604 3.417545 2.167323 13 H 2.179906 3.001790 4.318267 4.904348 4.459616 14 H 3.001988 2.179927 3.193558 4.459625 4.904539 15 S 2.510814 2.510904 3.761098 4.665267 4.665145 16 O 3.765611 3.765681 5.047645 6.047927 6.047826 17 O 2.995490 2.995663 3.904010 4.596254 4.595995 18 H 3.358493 2.179698 2.756400 4.094878 4.811654 19 H 2.179724 3.358601 4.533207 4.811862 4.094952 6 7 8 9 10 6 C 0.000000 7 C 2.564012 0.000000 8 C 3.736332 2.610281 0.000000 9 H 3.917603 4.593827 2.835000 0.000000 10 H 3.417727 5.344299 4.699263 2.487349 0.000000 11 H 2.158337 4.699253 5.344238 4.313908 2.481795 12 H 1.088025 2.834907 4.593764 5.005591 4.313903 13 H 3.193657 1.104850 3.002492 5.119254 5.988739 14 H 4.318540 3.002593 1.104846 3.355654 5.334333 15 S 3.760853 1.792456 1.792484 4.296627 5.652702 16 O 5.047444 2.686830 2.686907 5.460458 7.034715 17 O 3.903517 2.644679 2.644706 4.421293 5.469902 18 H 4.532993 3.628504 1.103897 2.630713 4.809391 19 H 2.756334 1.103895 3.628540 5.461928 5.872949 11 12 13 14 15 11 H 0.000000 12 H 2.487358 0.000000 13 H 5.334391 3.355905 0.000000 14 H 5.988960 5.119587 2.986104 0.000000 15 S 5.652497 4.296231 2.449361 2.449377 0.000000 16 O 7.034538 5.460112 2.877481 2.877503 1.441833 17 O 5.469470 4.420506 3.594193 3.594195 1.445739 18 H 5.872675 5.461660 4.088360 1.745646 2.460182 19 H 4.809430 2.630454 1.745640 4.088448 2.460174 16 17 18 19 16 O 0.000000 17 O 2.483061 0.000000 18 H 3.198862 2.913209 0.000000 19 H 3.198712 2.913261 4.577127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4238107 0.7419848 0.6651666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6335401172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000419 -0.000001 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 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) = -0.874685523330E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.96D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-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 0.000144787 -0.000014200 0.001866810 2 6 0.000143599 0.000004333 0.001867248 3 6 0.000684031 -0.000053500 0.000092970 4 6 0.001579194 0.000010236 -0.002368983 5 6 0.001582934 -0.000002153 -0.002374262 6 6 0.000689855 0.000052069 0.000086151 7 6 0.000252556 -0.000352390 0.002120514 8 6 0.000252707 0.000341357 0.002116787 9 1 0.000052874 -0.000004733 0.000020774 10 1 0.000175062 -0.000006330 -0.000373203 11 1 0.000175596 0.000007722 -0.000374149 12 1 0.000053825 0.000004572 0.000019750 13 1 0.000082494 -0.000167850 0.000204208 14 1 0.000082706 0.000166361 0.000204141 15 16 -0.002079789 0.000001575 -0.000313305 16 8 0.000182275 0.000010840 -0.003717176 17 8 -0.004107723 0.000003075 0.000340576 18 1 0.000026439 -0.000038507 0.000290087 19 1 0.000026577 0.000037525 0.000291063 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107723 RMS 0.001104303 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 71 Maximum DWI gradient std dev = 0.003813637 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 7.57076 # 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 0.685565 -0.712616 -0.459089 2 6 0 0.685997 0.713711 -0.456982 3 6 0 1.834037 1.414343 -0.108231 4 6 0 2.971722 0.696143 0.293610 5 6 0 2.971219 -0.698693 0.291780 6 6 0 1.833070 -1.414998 -0.112116 7 6 0 -0.678702 -1.305389 -0.614997 8 6 0 -0.677964 1.307754 -0.610791 9 1 0 1.841838 2.502344 -0.104102 10 1 0 3.857066 1.238908 0.623340 11 1 0 3.856139 -1.242967 0.620156 12 1 0 1.840111 -2.503012 -0.110970 13 1 0 -0.947726 -1.498900 -1.669050 14 1 0 -0.947001 1.504920 -1.664159 15 16 0 -1.649060 0.000235 0.136286 16 8 0 -3.009212 0.001348 -0.342527 17 8 0 -1.415538 -0.002140 1.563010 18 1 0 -0.781553 2.287510 -0.112460 19 1 0 -0.782933 -2.286732 -0.119941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426329 0.000000 3 C 2.442548 1.389427 0.000000 4 C 2.788847 2.405875 1.404142 0.000000 5 C 2.405870 2.788865 2.432717 1.394837 0.000000 6 C 1.389423 2.442562 2.829343 2.432705 1.404139 7 C 1.495631 2.442158 3.737326 4.261137 3.809494 8 C 2.442155 1.495638 2.563996 3.809491 4.261103 9 H 3.434960 2.158634 1.088037 2.167297 3.417434 10 H 3.877953 3.390960 2.158384 1.089564 2.156143 11 H 3.390956 3.877966 3.417710 2.156148 1.089564 12 H 2.158629 3.434969 3.917360 3.417428 2.167297 13 H 2.179423 3.005629 4.319877 4.902277 4.454583 14 H 3.005816 2.179443 3.187991 4.454590 4.902454 15 S 2.512589 2.512670 3.767155 4.675540 4.675431 16 O 3.764932 3.764988 5.050595 6.054667 6.054582 17 O 3.001382 3.001543 3.919082 4.620284 4.620048 18 H 3.357580 2.179275 2.757489 4.096879 4.812911 19 H 2.179300 3.357680 4.532839 4.813107 4.096955 6 7 8 9 10 6 C 0.000000 7 C 2.563962 0.000000 8 C 3.737292 2.613147 0.000000 9 H 3.917359 4.594884 2.834287 0.000000 10 H 3.417699 5.346037 4.700459 2.487285 0.000000 11 H 2.158385 4.700456 5.345980 4.313851 2.481877 12 H 1.088037 2.834213 4.594830 5.005360 4.313847 13 H 3.188088 1.104919 3.011642 5.122566 5.986373 14 H 4.320133 3.011737 1.104916 3.347575 5.327521 15 S 3.766938 1.791836 1.791859 4.301710 5.664712 16 O 5.050428 2.685718 2.685774 5.463013 7.043453 17 O 3.918631 2.642934 2.642962 4.434208 5.497593 18 H 4.532639 3.629331 1.104077 2.632186 4.812250 19 H 2.757436 1.104074 3.629365 5.461220 5.874708 11 12 13 14 15 11 H 0.000000 12 H 2.487293 0.000000 13 H 5.327577 3.347818 0.000000 14 H 5.986579 5.122881 3.003824 0.000000 15 S 5.664530 4.301360 2.449186 2.449197 0.000000 16 O 7.043304 5.462726 2.874045 2.874049 1.441970 17 O 5.497200 4.433489 3.592401 3.592405 1.445711 18 H 5.874452 5.460973 4.097253 1.745735 2.458876 19 H 4.812294 2.631961 1.745730 4.097335 2.458871 16 17 18 19 16 O 0.000000 17 O 2.484126 0.000000 18 H 3.200302 2.907169 0.000000 19 H 3.200184 2.907211 4.574249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4288444 0.7399532 0.6629512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5302602650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000416 -0.000001 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 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) = -0.880344429185E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.73D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181205 -0.000009767 0.001755792 2 6 0.000180198 0.000001092 0.001756224 3 6 0.000691729 -0.000052720 0.000045710 4 6 0.001511737 0.000011107 -0.002279476 5 6 0.001514911 -0.000003729 -0.002284315 6 6 0.000696590 0.000051570 0.000039425 7 6 0.000266292 -0.000292796 0.002029872 8 6 0.000266369 0.000282728 0.002026184 9 1 0.000054419 -0.000004614 0.000014320 10 1 0.000165273 -0.000005919 -0.000356219 11 1 0.000165720 0.000007184 -0.000357083 12 1 0.000055206 0.000004487 0.000013373 13 1 0.000077232 -0.000149189 0.000193472 14 1 0.000077430 0.000147796 0.000193359 15 16 -0.001988152 0.000001395 -0.000158280 16 8 0.000244877 0.000009423 -0.003584010 17 8 -0.004214937 0.000002822 0.000409303 18 1 0.000026877 -0.000036426 0.000270705 19 1 0.000027024 0.000035556 0.000271643 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214937 RMS 0.001077254 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003631465 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.81511 # 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 0.686391 -0.712599 -0.450931 2 6 0 0.686819 0.713655 -0.448822 3 6 0 1.837291 1.414208 -0.108137 4 6 0 2.978860 0.696130 0.282905 5 6 0 2.978370 -0.698646 0.281053 6 6 0 1.836346 -1.414868 -0.112051 7 6 0 -0.677368 -1.306661 -0.605423 8 6 0 -0.676630 1.308981 -0.601235 9 1 0 1.844925 2.502220 -0.103462 10 1 0 3.867356 1.238984 0.603874 11 1 0 3.866457 -1.242980 0.600644 12 1 0 1.843241 -2.502894 -0.110382 13 1 0 -0.943601 -1.507169 -1.658971 14 1 0 -0.942864 1.513114 -1.654082 15 16 0 -1.652513 0.000237 0.136093 16 8 0 -3.008344 0.001380 -0.355248 17 8 0 -1.430767 -0.002130 1.564656 18 1 0 -0.780001 2.286001 -0.097161 19 1 0 -0.781373 -2.285276 -0.104590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426256 0.000000 3 C 2.442414 1.389398 0.000000 4 C 2.788986 2.406072 1.404183 0.000000 5 C 2.406068 2.789000 2.432629 1.394777 0.000000 6 C 1.389395 2.442425 2.829079 2.432620 1.404180 7 C 1.495533 2.442787 3.738173 4.262429 3.810505 8 C 2.442786 1.495539 2.563985 3.810498 4.262397 9 H 3.434822 2.158576 1.088049 2.167268 3.417323 10 H 3.878121 3.391158 2.158432 1.089558 2.156135 11 H 3.391155 3.878131 3.417680 2.156138 1.089558 12 H 2.158572 3.434828 3.917108 3.417318 2.167268 13 H 2.178893 3.009118 4.321214 4.900113 4.449636 14 H 3.009293 2.178911 3.182607 4.449640 4.900276 15 S 2.514599 2.514670 3.773287 4.685663 4.685567 16 O 3.764304 3.764348 5.053446 6.061066 6.060995 17 O 3.008275 3.008424 3.935029 4.644918 4.644702 18 H 3.356644 2.178875 2.758688 4.098924 4.814200 19 H 2.178899 3.356736 4.532505 4.814384 4.098998 6 7 8 9 10 6 C 0.000000 7 C 2.563959 0.000000 8 C 3.738142 2.615646 0.000000 9 H 3.917107 4.595814 2.833697 0.000000 10 H 3.417671 5.347637 4.701595 2.487231 0.000000 11 H 2.158432 4.701596 5.347584 4.313801 2.481966 12 H 1.088050 2.833639 4.595768 5.005120 4.313798 13 H 3.182701 1.105009 3.020063 5.125494 5.983905 14 H 4.321452 3.020150 1.105006 3.339839 5.320876 15 S 3.773094 1.791295 1.791315 4.306900 5.676466 16 O 5.053308 2.684587 2.684626 5.465512 7.051724 17 O 3.934616 2.641714 2.641745 4.447983 5.525719 18 H 4.532320 3.629888 1.104239 2.633824 4.815145 19 H 2.758645 1.104237 3.629919 5.460547 5.876480 11 12 13 14 15 11 H 0.000000 12 H 2.487237 0.000000 13 H 5.320931 3.340072 0.000000 14 H 5.984097 5.125789 3.020288 0.000000 15 S 5.676304 4.306590 2.448895 2.448903 0.000000 16 O 7.051598 5.465274 2.870292 2.870282 1.442114 17 O 5.525360 4.447325 3.590855 3.590862 1.445672 18 H 5.876241 5.460320 4.105381 1.745818 2.457723 19 H 4.815191 2.633627 1.745814 4.105457 2.457720 16 17 18 19 16 O 0.000000 17 O 2.484913 0.000000 18 H 3.201814 2.901841 0.000000 19 H 3.201722 2.901870 4.571284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4335602 0.7378751 0.6607568 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4225443527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000412 -0.000001 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885839442470E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.29D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.51D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.34D-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 0.000204877 -0.000006455 0.001661106 2 6 0.000204024 -0.000001291 0.001661539 3 6 0.000689414 -0.000051746 0.000005708 4 6 0.001442540 0.000011773 -0.002196802 5 6 0.001445250 -0.000004964 -0.002201222 6 6 0.000693506 0.000050825 -0.000000072 7 6 0.000273578 -0.000252678 0.001960998 8 6 0.000273611 0.000243395 0.001957513 9 1 0.000054998 -0.000004488 0.000008650 10 1 0.000155863 -0.000005556 -0.000340754 11 1 0.000156238 0.000006721 -0.000341539 12 1 0.000055655 0.000004385 0.000007778 13 1 0.000072484 -0.000136527 0.000186110 14 1 0.000072668 0.000135227 0.000185990 15 16 -0.001898841 0.000001214 -0.000046305 16 8 0.000305303 0.000008264 -0.003468183 17 8 -0.004256171 0.000002695 0.000444562 18 1 0.000027426 -0.000035306 0.000257021 19 1 0.000027576 0.000034512 0.000257902 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256171 RMS 0.001050810 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003530914 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.05948 # 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 0.687334 -0.712569 -0.442972 2 6 0 0.687759 0.713590 -0.440861 3 6 0 1.840613 1.414071 -0.108217 4 6 0 2.985860 0.696123 0.272283 5 6 0 2.985382 -0.698606 0.270411 6 6 0 1.839688 -1.414735 -0.112159 7 6 0 -0.675973 -1.307812 -0.595879 8 6 0 -0.675235 1.310088 -0.591707 9 1 0 1.848118 2.502094 -0.103109 10 1 0 3.877347 1.239060 0.584683 11 1 0 3.876473 -1.242996 0.581410 12 1 0 1.846470 -2.502773 -0.110078 13 1 0 -0.939604 -1.515053 -1.648888 14 1 0 -0.938855 1.520926 -1.644001 15 16 0 -1.655902 0.000239 0.136067 16 8 0 -3.007237 0.001409 -0.367931 17 8 0 -1.446495 -0.002121 1.566447 18 1 0 -0.778373 2.284443 -0.082129 19 1 0 -0.779737 -2.283769 -0.089508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426161 0.000000 3 C 2.442276 1.389388 0.000000 4 C 2.789126 2.406273 1.404215 0.000000 5 C 2.406270 2.789136 2.432542 1.394730 0.000000 6 C 1.389385 2.442284 2.828808 2.432535 1.404213 7 C 1.495427 2.443330 3.738939 4.263623 3.811445 8 C 2.443330 1.495432 2.563994 3.811437 4.263592 9 H 3.434674 2.158530 1.088061 2.167235 3.417216 10 H 3.878287 3.391361 2.158477 1.089552 2.156135 11 H 3.391359 3.878294 3.417647 2.156138 1.089552 12 H 2.158527 3.434679 3.916848 3.417213 2.167236 13 H 2.178334 3.012389 4.322388 4.897903 4.444750 14 H 3.012551 2.178350 3.177341 4.444754 4.898054 15 S 2.516771 2.516835 3.779446 4.695611 4.695524 16 O 3.763675 3.763710 5.056156 6.067101 6.067041 17 O 3.015913 3.016051 3.951604 4.669922 4.669725 18 H 3.355680 2.178488 2.759948 4.100953 4.815467 19 H 2.178510 3.355764 4.532174 4.815638 4.101025 6 7 8 9 10 6 C 0.000000 7 C 2.563975 0.000000 8 C 3.738911 2.617903 0.000000 9 H 3.916848 4.596655 2.833181 0.000000 10 H 3.417641 5.349113 4.702653 2.487184 0.000000 11 H 2.158478 4.702656 5.349064 4.313755 2.482058 12 H 1.088061 2.833135 4.596614 5.004871 4.313753 13 H 3.177429 1.105114 3.028026 5.128186 5.981387 14 H 4.322608 3.028106 1.105111 3.332305 5.314347 15 S 3.779274 1.790811 1.790828 4.312149 5.687950 16 O 5.056042 2.683432 2.683458 5.467908 7.059515 17 O 3.951226 2.640869 2.640902 4.462396 5.554068 18 H 4.532004 3.630251 1.104389 2.635577 4.818007 19 H 2.759913 1.104387 3.630280 5.459880 5.878204 11 12 13 14 15 11 H 0.000000 12 H 2.487189 0.000000 13 H 5.314399 3.332526 0.000000 14 H 5.981564 5.128460 3.035983 0.000000 15 S 5.687805 4.311874 2.448521 2.448527 0.000000 16 O 7.059409 5.467713 2.866289 2.866267 1.442263 17 O 5.553742 4.461795 3.589468 3.589477 1.445629 18 H 5.877984 5.459672 4.113016 1.745897 2.456675 19 H 4.818053 2.635403 1.745894 4.113085 2.456673 16 17 18 19 16 O 0.000000 17 O 2.485508 0.000000 18 H 3.203399 2.896992 0.000000 19 H 3.203328 2.897010 4.568218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4380049 0.7357798 0.6585928 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3123894682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000407 -0.000001 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891180847166E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.24D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 0.000219633 -0.000003998 0.001578624 2 6 0.000218892 -0.000003011 0.001579068 3 6 0.000679926 -0.000050740 -0.000027455 4 6 0.001373456 0.000012294 -0.002120028 5 6 0.001375774 -0.000005946 -0.002124052 6 6 0.000683393 0.000049998 -0.000032759 7 6 0.000276355 -0.000225644 0.001906302 8 6 0.000276358 0.000217006 0.001903104 9 1 0.000054830 -0.000004365 0.000003859 10 1 0.000146850 -0.000005250 -0.000326628 11 1 0.000147167 0.000006331 -0.000327339 12 1 0.000055383 0.000004283 0.000003058 13 1 0.000068182 -0.000127894 0.000180973 14 1 0.000068355 0.000126685 0.000180865 15 16 -0.001812370 0.000001057 0.000034381 16 8 0.000362682 0.000007307 -0.003363501 17 8 -0.004250951 0.000002629 0.000456481 18 1 0.000027969 -0.000034838 0.000247118 19 1 0.000028116 0.000034096 0.000247930 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250951 RMS 0.001024407 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003486696 at pt 71 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 8.30385 # 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 0.688363 -0.712530 -0.435180 2 6 0 0.688784 0.713518 -0.433066 3 6 0 1.843972 1.413932 -0.108450 4 6 0 2.992710 0.696120 0.261735 5 6 0 2.992243 -0.698573 0.259843 6 6 0 1.843064 -1.414599 -0.112418 7 6 0 -0.674533 -1.308885 -0.586320 8 6 0 -0.673795 1.311118 -0.582163 9 1 0 1.851377 2.501965 -0.103008 10 1 0 3.887042 1.239136 0.565735 11 1 0 3.886190 -1.243014 0.562422 12 1 0 1.849761 -2.502648 -0.110024 13 1 0 -0.935729 -1.522722 -1.638736 14 1 0 -0.934970 1.528526 -1.633851 15 16 0 -1.659223 0.000241 0.136168 16 8 0 -3.005891 0.001435 -0.380595 17 8 0 -1.462584 -0.002111 1.568311 18 1 0 -0.776669 2.282829 -0.067200 19 1 0 -0.778025 -2.282203 -0.074531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426050 0.000000 3 C 2.442135 1.389394 0.000000 4 C 2.789265 2.406476 1.404240 0.000000 5 C 2.406473 2.789273 2.432455 1.394694 0.000000 6 C 1.389391 2.442142 2.828533 2.432450 1.404238 7 C 1.495315 2.443815 3.739647 4.264729 3.812312 8 C 2.443815 1.495319 2.564006 3.812302 4.264700 9 H 3.434519 2.158496 1.088072 2.167199 3.417115 10 H 3.878450 3.391568 2.158521 1.089546 2.156142 11 H 3.391566 3.878455 3.417613 2.156144 1.089546 12 H 2.158493 3.434522 3.916584 3.417112 2.167200 13 H 2.177759 3.015535 4.323476 4.895680 4.439909 14 H 3.015685 2.177774 3.172144 4.439911 4.895819 15 S 2.519055 2.519112 3.785595 4.705368 4.705292 16 O 3.763010 3.763036 5.058694 6.072758 6.072708 17 O 3.024110 3.024239 3.968629 4.695137 4.694958 18 H 3.354683 2.178106 2.761239 4.102933 4.816680 19 H 2.178126 3.354761 4.531824 4.816838 4.103000 6 7 8 9 10 6 C 0.000000 7 C 2.563991 0.000000 8 C 3.739622 2.620006 0.000000 9 H 3.916584 4.597433 2.832702 0.000000 10 H 3.417608 5.350477 4.703625 2.487144 0.000000 11 H 2.158521 4.703631 5.350433 4.313713 2.482152 12 H 1.088072 2.832665 4.597397 5.004618 4.313712 13 H 3.172227 1.105228 3.035721 5.130743 5.978852 14 H 4.323680 3.035794 1.105226 3.324875 5.307892 15 S 3.785442 1.790366 1.790381 4.317423 5.699161 16 O 5.058600 2.682255 2.682270 5.470170 7.066822 17 O 3.968283 2.640287 2.640322 4.477281 5.582504 18 H 4.531667 3.630471 1.104532 2.637409 4.820798 19 H 2.761209 1.104530 3.630497 5.459197 5.879848 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 H 5.307941 3.325082 0.000000 14 H 5.979015 5.130997 3.051251 0.000000 15 S 5.699033 4.317179 2.448089 2.448093 0.000000 16 O 7.066733 5.470009 2.862088 2.862057 1.442415 17 O 5.582207 4.476731 3.588173 3.588184 1.445582 18 H 5.879646 5.459006 4.120344 1.745975 2.455701 19 H 4.820843 2.637255 1.745973 4.120408 2.455698 16 17 18 19 16 O 0.000000 17 O 2.485970 0.000000 18 H 3.205059 2.892460 0.000000 19 H 3.205007 2.892468 4.565038 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4422161 0.7336875 0.6564652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2011901763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000401 -0.000001 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896374802775E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 0.000228160 -0.000002196 0.001505464 2 6 0.000227514 -0.000004212 0.001505909 3 6 0.000665395 -0.000049745 -0.000054531 4 6 0.001305590 0.000012698 -0.002048256 5 6 0.001307583 -0.000006730 -0.002051915 6 6 0.000668347 0.000049146 -0.000059389 7 6 0.000275986 -0.000207264 0.001860568 8 6 0.000275974 0.000199171 0.001857692 9 1 0.000054103 -0.000004251 -0.000000090 10 1 0.000138246 -0.000004996 -0.000313660 11 1 0.000138514 0.000006006 -0.000314301 12 1 0.000054570 0.000004188 -0.000000826 13 1 0.000064269 -0.000121906 0.000177263 14 1 0.000064433 0.000120779 0.000177178 15 16 -0.001728941 0.000000915 0.000092358 16 8 0.000416574 0.000006512 -0.003265788 17 8 -0.004213339 0.000002591 0.000452286 18 1 0.000028440 -0.000034808 0.000239649 19 1 0.000028580 0.000034102 0.000240391 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213339 RMS 0.000997906 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483071 at pt 71 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.54823 # 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 0.689454 -0.712483 -0.427527 2 6 0 0.689873 0.713439 -0.425411 3 6 0 1.847345 1.413791 -0.108815 4 6 0 2.999405 0.696121 0.251249 5 6 0 2.998947 -0.698544 0.249339 6 6 0 1.846451 -1.414461 -0.112807 7 6 0 -0.673060 -1.309909 -0.576714 8 6 0 -0.672323 1.312102 -0.572572 9 1 0 1.854675 2.501834 -0.103125 10 1 0 3.896448 1.239211 0.546996 11 1 0 3.895615 -1.243033 0.543646 12 1 0 1.853087 -2.502521 -0.110184 13 1 0 -0.931970 -1.530293 -1.628472 14 1 0 -0.931200 1.536031 -1.623587 15 16 0 -1.662476 0.000243 0.136365 16 8 0 -3.004308 0.001460 -0.393248 17 8 0 -1.478936 -0.002101 1.570198 18 1 0 -0.774892 2.281150 -0.052262 19 1 0 -0.776241 -2.280573 -0.059549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425924 0.000000 3 C 2.441993 1.389413 0.000000 4 C 2.789404 2.406679 1.404256 0.000000 5 C 2.406678 2.789410 2.432369 1.394666 0.000000 6 C 1.389411 2.441998 2.828255 2.432364 1.404255 7 C 1.495199 2.444262 3.740310 4.265757 3.813105 8 C 2.444263 1.495202 2.564008 3.813095 4.265730 9 H 3.434358 2.158469 1.088083 2.167160 3.417017 10 H 3.878610 3.391775 2.158562 1.089541 2.156154 11 H 3.391774 3.878613 3.417577 2.156156 1.089541 12 H 2.158467 3.434361 3.916316 3.417015 2.167161 13 H 2.177177 3.018620 4.324533 4.893463 4.435097 14 H 3.018757 2.177191 3.166985 4.435100 4.893591 15 S 2.521414 2.521465 3.791711 4.714931 4.714862 16 O 3.762283 3.762303 5.061040 6.078034 6.077992 17 O 3.032732 3.032851 3.985973 4.720452 4.720289 18 H 3.353651 2.177727 2.762542 4.104845 4.817821 19 H 2.177745 3.353722 4.531440 4.817966 4.104908 6 7 8 9 10 6 C 0.000000 7 C 2.563997 0.000000 8 C 3.740288 2.622015 0.000000 9 H 3.916316 4.598165 2.832236 0.000000 10 H 3.417572 5.351743 4.704510 2.487109 0.000000 11 H 2.158562 4.704517 5.351702 4.313674 2.482247 12 H 1.088083 2.832206 4.598134 5.004360 4.313672 13 H 3.167062 1.105350 3.043280 5.133237 5.976323 14 H 4.324720 3.043346 1.105348 3.317481 5.301483 15 S 3.791575 1.789951 1.789963 4.322692 5.710105 16 O 5.060963 2.681057 2.681063 5.472272 7.073650 17 O 3.985657 2.639891 2.639927 4.492512 5.610931 18 H 4.531296 3.630582 1.104670 2.639301 4.823502 19 H 2.762517 1.104668 3.630606 5.458483 5.881394 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301528 3.317675 0.000000 14 H 5.976474 5.133473 3.066328 0.000000 15 S 5.709991 4.322475 2.447617 2.447619 0.000000 16 O 7.073576 5.472141 2.857731 2.857695 1.442569 17 O 5.610661 4.492010 3.586925 3.586938 1.445535 18 H 5.881209 5.458309 4.127494 1.746051 2.454776 19 H 4.823543 2.639164 1.746050 4.127552 2.454774 16 17 18 19 16 O 0.000000 17 O 2.486341 0.000000 18 H 3.206799 2.888129 0.000000 19 H 3.206760 2.888129 4.561729 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4462231 0.7316115 0.6543774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0899160008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000394 -0.000001 0.000156 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901425408760E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.65D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.98D-09 Max=4.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232336 -0.000000890 0.001439551 2 6 0.000231774 -0.000005021 0.001439996 3 6 0.000647410 -0.000048769 -0.000076362 4 6 0.001239587 0.000013020 -0.001980705 5 6 0.001241303 -0.000007373 -0.001984027 6 6 0.000649934 0.000048291 -0.000080802 7 6 0.000273432 -0.000194518 0.001820289 8 6 0.000273416 0.000186892 0.001817739 9 1 0.000052968 -0.000004148 -0.000003287 10 1 0.000130046 -0.000004786 -0.000301673 11 1 0.000130273 0.000005737 -0.000302251 12 1 0.000053366 0.000004099 -0.000003960 13 1 0.000060702 -0.000117609 0.000174440 14 1 0.000060857 0.000116559 0.000174384 15 16 -0.001648604 0.000000792 0.000133850 16 8 0.000466765 0.000005848 -0.003172336 17 8 -0.004153303 0.000002558 0.000437084 18 1 0.000028803 -0.000035067 0.000233697 19 1 0.000028935 0.000034387 0.000234372 ------------------------------------------------------------------- Cartesian Forces: Max 0.004153303 RMS 0.000971335 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003510532 at pt 71 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.79260 # 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 0.690592 -0.712430 -0.419992 2 6 0 0.691007 0.713356 -0.417873 3 6 0 1.850715 1.413649 -0.109293 4 6 0 3.005941 0.696126 0.240816 5 6 0 3.005492 -0.698519 0.238889 6 6 0 1.849834 -1.414321 -0.113307 7 6 0 -0.671563 -1.310907 -0.567041 8 6 0 -0.670826 1.313059 -0.562912 9 1 0 1.857989 2.501702 -0.103426 10 1 0 3.905575 1.239286 0.528437 11 1 0 3.904759 -1.243054 0.525052 12 1 0 1.856424 -2.502392 -0.110527 13 1 0 -0.928319 -1.537846 -1.618066 14 1 0 -0.927538 1.543520 -1.613179 15 16 0 -1.665662 0.000244 0.136636 16 8 0 -3.002489 0.001482 -0.405896 17 8 0 -1.495481 -0.002091 1.572069 18 1 0 -0.773048 2.279402 -0.037244 19 1 0 -0.774389 -2.278872 -0.044489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425788 0.000000 3 C 2.441850 1.389444 0.000000 4 C 2.789541 2.406883 1.404266 0.000000 5 C 2.406882 2.789546 2.432282 1.394647 0.000000 6 C 1.389442 2.441854 2.827973 2.432278 1.404265 7 C 1.495080 2.444686 3.740939 4.266715 3.813827 8 C 2.444686 1.495082 2.563992 3.813817 4.266690 9 H 3.434192 2.158450 1.088093 2.167119 3.416923 10 H 3.878767 3.391984 2.158600 1.089537 2.156172 11 H 3.391982 3.878769 3.417537 2.156173 1.089537 12 H 2.158448 3.434194 3.916045 3.416921 2.167119 13 H 2.176595 3.021686 4.325592 4.891265 4.430306 14 H 3.021813 2.176607 3.161840 4.430308 4.891382 15 S 2.523820 2.523866 3.797775 4.724297 4.724235 16 O 3.761478 3.761492 5.063179 6.082927 6.082893 17 O 3.041677 3.041787 4.003539 4.745792 4.745644 18 H 3.352580 2.177346 2.763847 4.106682 4.818882 19 H 2.177363 3.352645 4.531013 4.819015 4.106740 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.740919 2.623969 0.000000 9 H 3.916045 4.598865 2.831766 0.000000 10 H 3.417534 5.352920 4.705309 2.487078 0.000000 11 H 2.158600 4.705317 5.352883 4.313636 2.482342 12 H 1.088094 2.831742 4.598838 5.004099 4.313635 13 H 3.161912 1.105476 3.050789 5.135717 5.973815 14 H 4.325765 3.050849 1.105475 3.310079 5.295098 15 S 3.797654 1.789556 1.789567 4.327936 5.720788 16 O 5.063117 2.679841 2.679840 5.474197 7.080006 17 O 4.003251 2.639627 2.639663 4.507996 5.639290 18 H 4.530881 3.630606 1.104805 2.641240 4.826111 19 H 2.763825 1.104804 3.630628 5.457726 5.882834 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295139 3.310259 0.000000 14 H 5.973954 5.135934 3.081370 0.000000 15 S 5.720686 4.327744 2.447116 2.447117 0.000000 16 O 7.079945 5.474091 2.853256 2.853215 1.442723 17 O 5.639045 4.507538 3.585691 3.585705 1.445488 18 H 5.882665 5.457568 4.134548 1.746128 2.453885 19 H 4.826150 2.641117 1.746127 4.134601 2.453884 16 17 18 19 16 O 0.000000 17 O 2.486651 0.000000 18 H 3.208619 2.883922 0.000000 19 H 3.208592 2.883915 4.558280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4500489 0.7295608 0.6523315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9792388304 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000388 -0.000001 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906335728578E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 0.000233485 0.000000028 0.001379376 2 6 0.000232989 -0.000005518 0.001379817 3 6 0.000627120 -0.000047812 -0.000093775 4 6 0.001175797 0.000013264 -0.001916689 5 6 0.001177279 -0.000007891 -0.001919703 6 6 0.000629280 0.000047434 -0.000097826 7 6 0.000269368 -0.000185370 0.001783170 8 6 0.000269350 0.000178148 0.001780934 9 1 0.000051545 -0.000004053 -0.000005839 10 1 0.000122239 -0.000004614 -0.000290516 11 1 0.000122432 0.000005514 -0.000291038 12 1 0.000051883 0.000004015 -0.000006454 13 1 0.000057440 -0.000114364 0.000172146 14 1 0.000057586 0.000113381 0.000172120 15 16 -0.001571341 0.000000686 0.000163339 16 8 0.000513193 0.000005290 -0.003081443 17 8 -0.004077856 0.000002520 0.000414471 18 1 0.000029044 -0.000035513 0.000228648 19 1 0.000029167 0.000034854 0.000229260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077856 RMS 0.000944777 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003560735 at pt 36 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.03698 # 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 0.691763 -0.712372 -0.412557 2 6 0 0.692176 0.713269 -0.410436 3 6 0 1.854069 1.413507 -0.109868 4 6 0 3.012320 0.696134 0.230425 5 6 0 3.011878 -0.698498 0.228482 6 6 0 1.853199 -1.414181 -0.113905 7 6 0 -0.670049 -1.311889 -0.557290 8 6 0 -0.669311 1.314003 -0.553173 9 1 0 1.861300 2.501570 -0.103885 10 1 0 3.914433 1.239359 0.510031 11 1 0 3.913632 -1.243074 0.506614 12 1 0 1.859757 -2.502261 -0.111025 13 1 0 -0.924766 -1.545431 -1.607500 14 1 0 -0.923976 1.551044 -1.602610 15 16 0 -1.668781 0.000246 0.136965 16 8 0 -3.000437 0.001503 -0.418539 17 8 0 -1.512169 -0.002081 1.573896 18 1 0 -0.771141 2.277579 -0.022097 19 1 0 -0.772475 -2.277097 -0.029304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425643 0.000000 3 C 2.441707 1.389484 0.000000 4 C 2.789678 2.407086 1.404269 0.000000 5 C 2.407085 2.789681 2.432194 1.394633 0.000000 6 C 1.389483 2.441710 2.827690 2.432191 1.404268 7 C 1.494958 2.445095 3.741542 4.267610 3.814482 8 C 2.445095 1.494959 2.563955 3.814472 4.267587 9 H 3.434023 2.158435 1.088104 2.167074 3.416831 10 H 3.878921 3.392192 2.158635 1.089532 2.156192 11 H 3.392191 3.878922 3.417495 2.156194 1.089532 12 H 2.158434 3.434025 3.915772 3.416829 2.167074 13 H 2.176015 3.024763 4.326677 4.889093 4.425528 14 H 3.024879 2.176027 3.156695 4.425530 4.889201 15 S 2.526255 2.526296 3.803775 4.733466 4.733412 16 O 3.760584 3.760594 5.065102 6.087439 6.087411 17 O 3.050872 3.050973 4.021257 4.771103 4.770968 18 H 3.351470 2.176963 2.765149 4.108444 4.819861 19 H 2.176979 3.351530 4.530538 4.819983 4.108498 6 7 8 9 10 6 C 0.000000 7 C 2.563949 0.000000 8 C 3.741524 2.625896 0.000000 9 H 3.915772 4.599540 2.831284 0.000000 10 H 3.417493 5.354019 4.706026 2.487051 0.000000 11 H 2.158635 4.706034 5.353986 4.313599 2.482436 12 H 1.088104 2.831264 4.599517 5.003837 4.313598 13 H 3.156762 1.105605 3.058304 5.138213 5.971335 14 H 4.326835 3.058359 1.105604 3.302641 5.288724 15 S 3.803667 1.789177 1.789187 4.333140 5.731218 16 O 5.065052 2.678612 2.678606 5.475932 7.085898 17 O 4.020995 2.639454 2.639491 4.523661 5.667538 18 H 4.530417 3.630556 1.104939 2.643219 4.828629 19 H 2.765130 1.104937 3.630576 5.456921 5.884169 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.288761 3.302807 0.000000 14 H 5.971463 5.138412 3.096479 0.000000 15 S 5.731127 4.332969 2.446596 2.446596 0.000000 16 O 7.085847 5.475846 2.848691 2.848648 1.442877 17 O 5.667316 4.523245 3.584446 3.584461 1.445442 18 H 5.884015 5.456776 4.141559 1.746205 2.453020 19 H 4.828665 2.643108 1.746205 4.141607 2.453018 16 17 18 19 16 O 0.000000 17 O 2.486916 0.000000 18 H 3.210522 2.879786 0.000000 19 H 3.210504 2.879773 4.554682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4537118 0.7275414 0.6503284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8696229326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000381 -0.000001 0.000167 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.911108295396E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 0.000232513 0.000000649 0.001323819 2 6 0.000232081 -0.000005778 0.001324247 3 6 0.000605368 -0.000046870 -0.000107511 4 6 0.001114377 0.000013451 -0.001855644 5 6 0.001115659 -0.000008316 -0.001858378 6 6 0.000607221 0.000046577 -0.000111202 7 6 0.000264257 -0.000178462 0.001747737 8 6 0.000264241 0.000171599 0.001745794 9 1 0.000049924 -0.000003964 -0.000007851 10 1 0.000114806 -0.000004472 -0.000280058 11 1 0.000114969 0.000005327 -0.000280527 12 1 0.000050212 0.000003936 -0.000008413 13 1 0.000054448 -0.000111743 0.000170145 14 1 0.000054586 0.000110821 0.000170149 15 16 -0.001497090 0.000000593 0.000184054 16 8 0.000555895 0.000004822 -0.002992094 17 8 -0.003991906 0.000002473 0.000386977 18 1 0.000029162 -0.000036076 0.000224102 19 1 0.000029277 0.000035433 0.000224656 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991906 RMS 0.000918321 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003633214 at pt 36 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.28136 # 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 0.692959 -0.712310 -0.405208 2 6 0 0.693371 0.713179 -0.403085 3 6 0 1.857396 1.413364 -0.110529 4 6 0 3.018544 0.696144 0.220069 5 6 0 3.018108 -0.698480 0.218112 6 6 0 1.856537 -1.414039 -0.114585 7 6 0 -0.668521 -1.312865 -0.547454 8 6 0 -0.667783 1.314941 -0.543347 9 1 0 1.864596 2.501437 -0.104478 10 1 0 3.923030 1.239432 0.491755 11 1 0 3.922243 -1.243095 0.488307 12 1 0 1.863072 -2.502130 -0.111653 13 1 0 -0.921306 -1.553080 -1.596763 14 1 0 -0.920505 1.558635 -1.591868 15 16 0 -1.671835 0.000247 0.137340 16 8 0 -2.998154 0.001523 -0.431177 17 8 0 -1.528963 -0.002071 1.575659 18 1 0 -0.769177 2.275678 -0.006796 19 1 0 -0.770504 -2.275243 -0.013967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425491 0.000000 3 C 2.441564 1.389533 0.000000 4 C 2.789813 2.407289 1.404265 0.000000 5 C 2.407288 2.789815 2.432106 1.394625 0.000000 6 C 1.389532 2.441566 2.827406 2.432103 1.404265 7 C 1.494834 2.445495 3.742123 4.268449 3.815074 8 C 2.445496 1.494835 2.563894 3.815065 4.268428 9 H 3.433852 2.158425 1.088114 2.167027 3.416741 10 H 3.879072 3.392401 2.158667 1.089528 2.156216 11 H 3.392400 3.879073 3.417450 2.156217 1.089528 12 H 2.158424 3.433853 3.915498 3.416740 2.167027 13 H 2.175442 3.027867 4.327802 4.886952 4.420757 14 H 3.027973 2.175453 3.151540 4.420759 4.887051 15 S 2.528704 2.528740 3.809699 4.742443 4.742395 16 O 3.759594 3.759601 5.066802 6.091574 6.091551 17 O 3.060263 3.060356 4.039074 4.796347 4.796225 18 H 3.350320 2.176578 2.766448 4.110136 4.820759 19 H 2.176592 3.350374 4.530011 4.820871 4.110185 6 7 8 9 10 6 C 0.000000 7 C 2.563890 0.000000 8 C 3.742107 2.627810 0.000000 9 H 3.915497 4.600197 2.830781 0.000000 10 H 3.417448 5.355046 4.706666 2.487027 0.000000 11 H 2.158667 4.706674 5.355016 4.313563 2.482529 12 H 1.088114 2.830766 4.600176 5.003572 4.313562 13 H 3.151602 1.105737 3.065862 5.140746 5.968888 14 H 4.327946 3.065911 1.105736 3.295147 5.282349 15 S 3.809604 1.788811 1.788819 4.338291 5.741403 16 O 5.066762 2.677374 2.677364 5.477467 7.091334 17 O 4.038836 2.639347 2.639382 4.539456 5.695649 18 H 4.529901 3.630438 1.105071 2.645235 4.831062 19 H 2.766431 1.105070 3.630457 5.456062 5.885402 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282383 3.295301 0.000000 14 H 5.969006 5.140929 3.111719 0.000000 15 S 5.741322 4.338140 2.446065 2.446064 0.000000 16 O 7.091292 5.477399 2.844061 2.844016 1.443030 17 O 5.695448 4.539077 3.583175 3.583190 1.445400 18 H 5.885262 5.455930 4.148558 1.746283 2.452173 19 H 4.831096 2.645136 1.746283 4.148601 2.452171 16 17 18 19 16 O 0.000000 17 O 2.487152 0.000000 18 H 3.212510 2.875687 0.000000 19 H 3.212499 2.875670 4.550926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4572259 0.7255570 0.6483685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7613881708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000374 -0.000001 0.000174 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915745363998E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.89D-09 Max=3.94D-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 0.000230057 0.000001046 0.001272015 2 6 0.000229675 -0.000005857 0.001272432 3 6 0.000582763 -0.000045941 -0.000118220 4 6 0.001055368 0.000013590 -0.001797108 5 6 0.001056474 -0.000008665 -0.001799582 6 6 0.000584354 0.000045721 -0.000121574 7 6 0.000258429 -0.000172912 0.001713079 8 6 0.000258419 0.000166365 0.001711401 9 1 0.000048172 -0.000003880 -0.000009417 10 1 0.000107727 -0.000004355 -0.000270185 11 1 0.000107866 0.000005171 -0.000270608 12 1 0.000048418 0.000003860 -0.000009929 13 1 0.000051691 -0.000109470 0.000168288 14 1 0.000051821 0.000108604 0.000168318 15 16 -0.001425754 0.000000509 0.000198320 16 8 0.000594967 0.000004428 -0.002903715 17 8 -0.003898884 0.000002415 0.000356377 18 1 0.000029165 -0.000036706 0.000219802 19 1 0.000029272 0.000036078 0.000220305 ------------------------------------------------------------------- Cartesian Forces: Max 0.003898884 RMS 0.000892043 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003722939 at pt 36 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.52574 # 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 0.694174 -0.712244 -0.397934 2 6 0 0.694584 0.713087 -0.395809 3 6 0 1.860691 1.413220 -0.111263 4 6 0 3.024613 0.696157 0.209742 5 6 0 3.024183 -0.698464 0.207771 6 6 0 1.859841 -1.413897 -0.115338 7 6 0 -0.666983 -1.313840 -0.537528 8 6 0 -0.666246 1.315879 -0.533431 9 1 0 1.867867 2.501304 -0.105183 10 1 0 3.931377 1.239504 0.473589 11 1 0 3.930601 -1.243115 0.470114 12 1 0 1.866360 -2.501998 -0.112393 13 1 0 -0.917929 -1.560814 -1.585849 14 1 0 -0.917119 1.566311 -1.580947 15 16 0 -1.674824 0.000248 0.137750 16 8 0 -2.995644 0.001542 -0.443806 17 8 0 -1.545837 -0.002061 1.577341 18 1 0 -0.767161 2.273694 0.008677 19 1 0 -0.768482 -2.273306 0.001539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425333 0.000000 3 C 2.441422 1.389589 0.000000 4 C 2.789948 2.407491 1.404257 0.000000 5 C 2.407490 2.789949 2.432017 1.394622 0.000000 6 C 1.389588 2.441424 2.827120 2.432015 1.404256 7 C 1.494708 2.445891 3.742686 4.269236 3.815608 8 C 2.445892 1.494709 2.563808 3.815599 4.269218 9 H 3.433679 2.158419 1.088124 2.166978 3.416654 10 H 3.879221 3.392609 2.158696 1.089524 2.156242 11 H 3.392608 3.879221 3.417403 2.156243 1.089524 12 H 2.158418 3.433679 3.915223 3.416653 2.166978 13 H 2.174877 3.031010 4.328974 4.884844 4.415990 14 H 3.031106 2.174887 3.146369 4.415992 4.884934 15 S 2.531157 2.531189 3.815543 4.751229 4.751186 16 O 3.758504 3.758508 5.068275 6.095335 6.095316 17 O 3.069808 3.069893 4.056950 4.821498 4.821388 18 H 3.349128 2.176189 2.767744 4.111763 4.821582 19 H 2.176202 3.349178 4.529432 4.821683 4.111808 6 7 8 9 10 6 C 0.000000 7 C 2.563805 0.000000 8 C 3.742672 2.629722 0.000000 9 H 3.915222 4.600838 2.830257 0.000000 10 H 3.417402 5.356010 4.707234 2.487004 0.000000 11 H 2.158696 4.707242 5.355983 4.313527 2.482622 12 H 1.088124 2.830245 4.600820 5.003307 4.313526 13 H 3.146426 1.105869 3.073481 5.143329 5.966476 14 H 4.329106 3.073526 1.105868 3.287588 5.275968 15 S 3.815458 1.788455 1.788462 4.343380 5.751350 16 O 5.068244 2.676130 2.676119 5.478797 7.096322 17 O 4.056734 2.639284 2.639319 4.555337 5.723602 18 H 4.529332 3.630258 1.105204 2.647290 4.833420 19 H 2.767730 1.105202 3.630275 5.455147 5.886539 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.275999 3.287730 0.000000 14 H 5.966584 5.143496 3.127129 0.000000 15 S 5.751279 4.343246 2.445526 2.445524 0.000000 16 O 7.096287 5.478743 2.839386 2.839341 1.443182 17 O 5.723421 4.554994 3.581864 3.581879 1.445360 18 H 5.886411 5.455027 4.155562 1.746363 2.451340 19 H 4.833450 2.647200 1.746363 4.155601 2.451338 16 17 18 19 16 O 0.000000 17 O 2.487366 0.000000 18 H 3.214584 2.871603 0.000000 19 H 3.214579 2.871583 4.547006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4606029 0.7236100 0.6464520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6547542638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000368 -0.000001 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920249038817E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.38D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 12 RMS=1.58D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 0.000226549 0.000001277 0.001223314 2 6 0.000226217 -0.000005809 0.001223711 3 6 0.000559749 -0.000045024 -0.000126445 4 6 0.000998728 0.000013704 -0.001740692 5 6 0.000999687 -0.000008967 -0.001742936 6 6 0.000561116 0.000044868 -0.000129490 7 6 0.000252113 -0.000168145 0.001678650 8 6 0.000252108 0.000161885 0.001677213 9 1 0.000046340 -0.000003799 -0.000010622 10 1 0.000100982 -0.000004258 -0.000260806 11 1 0.000101099 0.000005039 -0.000261188 12 1 0.000046551 0.000003786 -0.000011088 13 1 0.000049139 -0.000107371 0.000166479 14 1 0.000049263 0.000106554 0.000166534 15 16 -0.001357226 0.000000436 0.000207802 16 8 0.000630547 0.000004094 -0.002816021 17 8 -0.003801189 0.000002347 0.000323942 18 1 0.000029064 -0.000037371 0.000215593 19 1 0.000029163 0.000036755 0.000216051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003801189 RMS 0.000866003 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003828083 at pt 36 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.77012 # 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 0.695404 -0.712177 -0.390726 2 6 0 0.695812 0.712993 -0.388598 3 6 0 1.863948 1.413077 -0.112061 4 6 0 3.030530 0.696171 0.199438 5 6 0 3.030106 -0.698451 0.197454 6 6 0 1.863106 -1.413755 -0.116154 7 6 0 -0.665438 -1.314816 -0.527513 8 6 0 -0.664700 1.316818 -0.523423 9 1 0 1.871105 2.501171 -0.105985 10 1 0 3.939480 1.239575 0.455519 11 1 0 3.938715 -1.243135 0.452017 12 1 0 1.869612 -2.501866 -0.113226 13 1 0 -0.914631 -1.568642 -1.574755 14 1 0 -0.913811 1.574084 -1.569844 15 16 0 -1.677749 0.000249 0.138190 16 8 0 -2.992908 0.001560 -0.456424 17 8 0 -1.562771 -0.002051 1.578930 18 1 0 -0.765098 2.271624 0.024329 19 1 0 -0.766413 -2.271285 0.017222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425171 0.000000 3 C 2.441281 1.389652 0.000000 4 C 2.790081 2.407691 1.404243 0.000000 5 C 2.407691 2.790082 2.431928 1.394624 0.000000 6 C 1.389651 2.441282 2.826835 2.431926 1.404243 7 C 1.494582 2.446285 3.743233 4.269977 3.816087 8 C 2.446285 1.494582 2.563698 3.816079 4.269960 9 H 3.433504 2.158416 1.088134 2.166927 3.416568 10 H 3.879368 3.392816 2.158722 1.089520 2.156271 11 H 3.392816 3.879367 3.417353 2.156271 1.089520 12 H 2.158416 3.433504 3.914947 3.416567 2.166927 13 H 2.174321 3.034197 4.330199 4.882769 4.411225 14 H 3.034284 2.174329 3.141179 4.411227 4.882852 15 S 2.533606 2.533634 3.821299 4.759827 4.759789 16 O 3.757310 3.757312 5.069519 6.098725 6.098710 17 O 3.079476 3.079554 4.074855 4.846537 4.846438 18 H 3.347895 2.175798 2.769041 4.113333 4.822332 19 H 2.175810 3.347941 4.528801 4.822424 4.113373 6 7 8 9 10 6 C 0.000000 7 C 2.563696 0.000000 8 C 3.743221 2.631637 0.000000 9 H 3.914947 4.601466 2.829709 0.000000 10 H 3.417352 5.356914 4.707735 2.486983 0.000000 11 H 2.158722 4.707743 5.356891 4.313491 2.482713 12 H 1.088134 2.829699 4.601450 5.003042 4.313491 13 H 3.141231 1.106002 3.081175 5.145967 5.964100 14 H 4.330319 3.081215 1.106001 3.279959 5.269576 15 S 3.821224 1.788108 1.788114 4.348401 5.761067 16 O 5.069494 2.674886 2.674873 5.479916 7.100868 17 O 4.074659 2.639254 2.639287 4.571275 5.751387 18 H 4.528709 3.630016 1.105335 2.649384 4.835711 19 H 2.769028 1.105334 3.630031 5.454173 5.887586 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269604 3.280089 0.000000 14 H 5.964198 5.146120 3.142730 0.000000 15 S 5.761004 4.348282 2.444984 2.444982 0.000000 16 O 7.100840 5.479875 2.834684 2.834639 1.443333 17 O 5.751223 4.570965 3.580505 3.580520 1.445323 18 H 5.887470 5.454065 4.162580 1.746443 2.450518 19 H 4.835739 2.649304 1.746444 4.162615 2.450517 16 17 18 19 16 O 0.000000 17 O 2.487563 0.000000 18 H 3.216746 2.867518 0.000000 19 H 3.216744 2.867497 4.542914 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4638520 0.7217019 0.6445785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5498717223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000361 -0.000001 0.000189 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924621341561E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.87D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222343 0.000001313 0.001177203 2 6 0.000222046 -0.000005593 0.001177583 3 6 0.000536553 -0.000044118 -0.000132662 4 6 0.000944438 0.000013724 -0.001686093 5 6 0.000945266 -0.000009156 -0.001688123 6 6 0.000537725 0.000044015 -0.000135421 7 6 0.000245464 -0.000163802 0.001644147 8 6 0.000245464 0.000157801 0.001642920 9 1 0.000044465 -0.000003721 -0.000011531 10 1 0.000094548 -0.000004177 -0.000251845 11 1 0.000094647 0.000004926 -0.000252186 12 1 0.000044645 0.000003715 -0.000011954 13 1 0.000046767 -0.000105338 0.000164663 14 1 0.000046884 0.000104563 0.000164739 15 16 -0.001291378 0.000000373 0.000213737 16 8 0.000662794 0.000003810 -0.002728907 17 8 -0.003700505 0.000002270 0.000290550 18 1 0.000028871 -0.000038047 0.000211381 19 1 0.000028963 0.000037443 0.000211798 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700505 RMS 0.000840248 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003947019 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.01450 # 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 0.696644 -0.712107 -0.383576 2 6 0 0.697051 0.712898 -0.381446 3 6 0 1.867163 1.412934 -0.112915 4 6 0 3.036298 0.696188 0.189154 5 6 0 3.035878 -0.698439 0.187158 6 6 0 1.866328 -1.413612 -0.117025 7 6 0 -0.663887 -1.315795 -0.517406 8 6 0 -0.663149 1.317761 -0.513324 9 1 0 1.874303 2.501038 -0.106868 10 1 0 3.947347 1.239645 0.437530 11 1 0 3.946591 -1.243155 0.434005 12 1 0 1.872824 -2.501733 -0.114140 13 1 0 -0.911405 -1.576570 -1.563478 14 1 0 -0.910577 1.581959 -1.558557 15 16 0 -1.680612 0.000250 0.138653 16 8 0 -2.989949 0.001577 -0.469026 17 8 0 -1.579749 -0.002041 1.580416 18 1 0 -0.762992 2.269465 0.040163 19 1 0 -0.764301 -2.269175 0.033084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425006 0.000000 3 C 2.441141 1.389720 0.000000 4 C 2.790213 2.407891 1.404225 0.000000 5 C 2.407890 2.790214 2.431838 1.394629 0.000000 6 C 1.389719 2.441141 2.826549 2.431837 1.404225 7 C 1.494455 2.446678 3.743766 4.270675 3.816516 8 C 2.446678 1.494455 2.563565 3.816508 4.270660 9 H 3.433328 2.158416 1.088144 2.166874 3.416484 10 H 3.879512 3.393023 2.158746 1.089517 2.156301 11 H 3.393023 3.879512 3.417302 2.156301 1.089517 12 H 2.158415 3.433329 3.914672 3.416483 2.166874 13 H 2.173773 3.037432 4.331479 4.880728 4.406459 14 H 3.037512 2.173781 3.135966 4.406461 4.880803 15 S 2.536044 2.536070 3.826966 4.768240 4.768207 16 O 3.756011 3.756011 5.070530 6.101748 6.101736 17 O 3.089243 3.089314 4.092765 4.871449 4.871360 18 H 3.346620 2.175404 2.770342 4.114851 4.823015 19 H 2.175415 3.346661 4.528117 4.823099 4.114889 6 7 8 9 10 6 C 0.000000 7 C 2.563564 0.000000 8 C 3.743755 2.633559 0.000000 9 H 3.914671 4.602083 2.829137 0.000000 10 H 3.417301 5.357766 4.708174 2.486964 0.000000 11 H 2.158746 4.708181 5.357745 4.313455 2.482802 12 H 1.088144 2.829129 4.602069 5.002776 4.313455 13 H 3.136014 1.106135 3.088949 5.148667 5.961759 14 H 4.331588 3.088985 1.106134 3.272257 5.263171 15 S 3.826899 1.787769 1.787774 4.353348 5.770558 16 O 5.070512 2.673645 2.673630 5.480822 7.104979 17 O 4.092589 2.639245 2.639276 4.587244 5.778993 18 H 4.528034 3.629710 1.105467 2.651522 4.837946 19 H 2.770330 1.105466 3.629724 5.453141 5.888550 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263196 3.272375 0.000000 14 H 5.961849 5.148805 3.158532 0.000000 15 S 5.770503 4.353243 2.444440 2.444438 0.000000 16 O 7.104957 5.480790 2.829968 2.829925 1.443481 17 O 5.778846 4.586964 3.579092 3.579106 1.445289 18 H 5.888445 5.453042 4.169614 1.746526 2.449707 19 H 4.837971 2.651450 1.746526 4.169646 2.449706 16 17 18 19 16 O 0.000000 17 O 2.487748 0.000000 18 H 3.218995 2.863427 0.000000 19 H 3.218996 2.863405 4.538646 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4669810 0.7198337 0.6427477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4468436418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000354 -0.000001 0.000197 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928864248222E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.12D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217581 0.000001289 0.001133276 2 6 0.000217321 -0.000005345 0.001133636 3 6 0.000513512 -0.000043222 -0.000137220 4 6 0.000892340 0.000013769 -0.001633074 5 6 0.000893055 -0.000009356 -0.001634906 6 6 0.000514520 0.000043168 -0.000139711 7 6 0.000238597 -0.000159659 0.001609410 8 6 0.000238603 0.000153896 0.001608371 9 1 0.000042574 -0.000003646 -0.000012204 10 1 0.000088410 -0.000004109 -0.000243240 11 1 0.000088493 0.000004828 -0.000243545 12 1 0.000042727 0.000003644 -0.000012587 13 1 0.000044552 -0.000103304 0.000162806 14 1 0.000044662 0.000102569 0.000162902 15 16 -0.001228093 0.000000317 0.000216998 16 8 0.000691875 0.000003568 -0.002642367 17 8 -0.003598014 0.000002185 0.000256847 18 1 0.000028599 -0.000038719 0.000207114 19 1 0.000028685 0.000038126 0.000207495 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598014 RMS 0.000814811 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004079406 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.25888 # 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 0.697893 -0.712035 -0.376478 2 6 0 0.698298 0.712801 -0.374347 3 6 0 1.870331 1.412792 -0.113820 4 6 0 3.041917 0.696206 0.178885 5 6 0 3.041501 -0.698430 0.176878 6 6 0 1.869503 -1.413470 -0.117945 7 6 0 -0.662332 -1.316777 -0.507211 8 6 0 -0.661595 1.318707 -0.503135 9 1 0 1.877458 2.500905 -0.107823 10 1 0 3.954982 1.239714 0.419614 11 1 0 3.954235 -1.243173 0.416066 12 1 0 1.875990 -2.501601 -0.115123 13 1 0 -0.908248 -1.584600 -1.552020 14 1 0 -0.907410 1.589936 -1.547087 15 16 0 -1.683413 0.000251 0.139135 16 8 0 -2.986769 0.001594 -0.481608 17 8 0 -1.596760 -0.002031 1.581792 18 1 0 -0.760847 2.267216 0.056177 19 1 0 -0.762151 -2.266974 0.049126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424838 0.000000 3 C 2.441002 1.389792 0.000000 4 C 2.790344 2.408089 1.404203 0.000000 5 C 2.408089 2.790345 2.431748 1.394637 0.000000 6 C 1.389792 2.441002 2.826264 2.431747 1.404202 7 C 1.494328 2.447071 3.744287 4.271334 3.816898 8 C 2.447072 1.494328 2.563409 3.816891 4.271320 9 H 3.433152 2.158418 1.088154 2.166820 3.416401 10 H 3.879655 3.393229 2.158768 1.089513 2.156332 11 H 3.393229 3.879654 3.417248 2.156333 1.089513 12 H 2.158417 3.433153 3.914397 3.416401 2.166820 13 H 2.173236 3.040716 4.332814 4.878720 4.401693 14 H 3.040788 2.173243 3.130732 4.401695 4.878788 15 S 2.538469 2.538491 3.832539 4.776471 4.776441 16 O 3.754604 3.754603 5.071309 6.104408 6.104399 17 O 3.099090 3.099154 4.110662 4.896224 4.896144 18 H 3.345302 2.175008 2.771649 4.116327 4.823637 19 H 2.175017 3.345340 4.527382 4.823713 4.116360 6 7 8 9 10 6 C 0.000000 7 C 2.563409 0.000000 8 C 3.744278 2.635488 0.000000 9 H 3.914396 4.602689 2.828542 0.000000 10 H 3.417247 5.358567 4.708555 2.486946 0.000000 11 H 2.158768 4.708561 5.358549 4.313420 2.482890 12 H 1.088154 2.828536 4.602677 5.002512 4.313420 13 H 3.130775 1.106268 3.096803 5.151428 5.959454 14 H 4.332913 3.096836 1.106268 3.264481 5.256751 15 S 3.832480 1.787437 1.787442 4.358218 5.779830 16 O 5.071295 2.672408 2.672393 5.481512 7.108661 17 O 4.110504 2.639251 2.639281 4.603225 5.806413 18 H 4.527307 3.629341 1.105599 2.653707 4.840134 19 H 2.771639 1.105598 3.629354 5.452049 5.889437 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.256774 3.264589 0.000000 14 H 5.959537 5.151554 3.174541 0.000000 15 S 5.779781 4.358125 2.443898 2.443896 0.000000 16 O 7.108643 5.481489 2.825251 2.825210 1.443628 17 O 5.806281 4.602973 3.577618 3.577632 1.445259 18 H 5.889342 5.451960 4.176662 1.746610 2.448906 19 H 4.840156 2.653642 1.746610 4.176692 2.448904 16 17 18 19 16 O 0.000000 17 O 2.487923 0.000000 18 H 3.221332 2.859324 0.000000 19 H 3.221336 2.859301 4.534195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699959 0.7180056 0.6409592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3457409918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000348 -0.000001 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932979709982E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.91D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-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 0.000212439 0.000001200 0.001091220 2 6 0.000212211 -0.000005051 0.001091558 3 6 0.000490743 -0.000042337 -0.000140439 4 6 0.000842363 0.000013818 -0.001581432 5 6 0.000842979 -0.000009549 -0.001583086 6 6 0.000491606 0.000042326 -0.000142681 7 6 0.000231596 -0.000155590 0.001574380 8 6 0.000231606 0.000150047 0.001573505 9 1 0.000040685 -0.000003573 -0.000012688 10 1 0.000082548 -0.000004050 -0.000234941 11 1 0.000082619 0.000004742 -0.000235214 12 1 0.000040817 0.000003575 -0.000013033 13 1 0.000042472 -0.000101234 0.000160892 14 1 0.000042576 0.000100534 0.000161003 15 16 -0.001167251 0.000000266 0.000218238 16 8 0.000717947 0.000003360 -0.002556463 17 8 -0.003494557 0.000002097 0.000223299 18 1 0.000028260 -0.000039375 0.000202765 19 1 0.000028340 0.000038794 0.000203116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003494557 RMS 0.000789718 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004224296 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.50326 # 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 0.699146 -0.711962 -0.369429 2 6 0 0.699551 0.712704 -0.367295 3 6 0 1.873452 1.412649 -0.114770 4 6 0 3.047391 0.696225 0.168629 5 6 0 3.046979 -0.698422 0.166612 6 6 0 1.872629 -1.413328 -0.118910 7 6 0 -0.660774 -1.317763 -0.496927 8 6 0 -0.660037 1.319657 -0.492856 9 1 0 1.880565 2.500773 -0.108840 10 1 0 3.962393 1.239782 0.401761 11 1 0 3.961653 -1.243192 0.398192 12 1 0 1.879107 -2.501469 -0.116165 13 1 0 -0.905154 -1.592732 -1.540379 14 1 0 -0.904308 1.598017 -1.535434 15 16 0 -1.686152 0.000252 0.139633 16 8 0 -2.983370 0.001610 -0.494167 17 8 0 -1.613794 -0.002021 1.583052 18 1 0 -0.758667 2.264872 0.072371 19 1 0 -0.759965 -2.264679 0.065346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424668 0.000000 3 C 2.440864 1.389869 0.000000 4 C 2.790475 2.408286 1.404176 0.000000 5 C 2.408286 2.790475 2.431658 1.394648 0.000000 6 C 1.389869 2.440864 2.825980 2.431658 1.404176 7 C 1.494201 2.447465 3.744796 4.271956 3.817237 8 C 2.447466 1.494201 2.563233 3.817231 4.271944 9 H 3.432976 2.158422 1.088163 2.166764 3.416320 10 H 3.879796 3.393434 2.158787 1.089510 2.156365 11 H 3.393434 3.879795 3.417193 2.156366 1.089510 12 H 2.158422 3.432976 3.914122 3.416320 2.166764 13 H 2.172708 3.044050 4.334205 4.876745 4.396926 14 H 3.044115 2.172715 3.125475 4.396928 4.876808 15 S 2.540874 2.540894 3.838017 4.784522 4.784496 16 O 3.753088 3.753086 5.071853 6.106707 6.106699 17 O 3.109002 3.109059 4.128532 4.920852 4.920780 18 H 3.343942 2.174610 2.772968 4.117765 4.824202 19 H 2.174619 3.343976 4.526596 4.824270 4.117795 6 7 8 9 10 6 C 0.000000 7 C 2.563233 0.000000 8 C 3.744788 2.637423 0.000000 9 H 3.914122 4.603286 2.827925 0.000000 10 H 3.417192 5.359324 4.708882 2.486930 0.000000 11 H 2.158787 4.708888 5.359307 4.313384 2.482976 12 H 1.088164 2.827921 4.603276 5.002248 4.313384 13 H 3.125514 1.106401 3.104738 5.154253 5.957185 14 H 4.334295 3.104767 1.106400 3.256632 5.250317 15 S 3.837965 1.787113 1.787117 4.363006 5.788886 16 O 5.071843 2.671180 2.671165 5.481985 7.111918 17 O 4.128390 2.639268 2.639295 4.619202 5.833642 18 H 4.526528 3.628906 1.105731 2.655942 4.842283 19 H 2.772959 1.105730 3.628917 5.450897 5.890254 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250337 3.256731 0.000000 14 H 5.957260 5.154367 3.190753 0.000000 15 S 5.788843 4.362925 2.443358 2.443355 0.000000 16 O 7.111904 5.481968 2.820545 2.820506 1.443772 17 O 5.833524 4.618976 3.576081 3.576094 1.445233 18 H 5.890168 5.450816 4.183722 1.746695 2.448113 19 H 4.842303 2.655884 1.746695 4.183749 2.448112 16 17 18 19 16 O 0.000000 17 O 2.488089 0.000000 18 H 3.223759 2.855206 0.000000 19 H 3.223764 2.855185 4.529557 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4729022 0.7162179 0.6392126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2466121939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000342 -0.000001 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936969666205E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207009 0.000001085 0.001050781 2 6 0.000206807 -0.000004746 0.001051098 3 6 0.000468377 -0.000041463 -0.000142557 4 6 0.000794399 0.000013875 -0.001531025 5 6 0.000794930 -0.000009741 -0.001532509 6 6 0.000469114 0.000041488 -0.000144570 7 6 0.000224517 -0.000151524 0.001539049 8 6 0.000224534 0.000146185 0.001538318 9 1 0.000038815 -0.000003500 -0.000013019 10 1 0.000076950 -0.000004000 -0.000226909 11 1 0.000077008 0.000004666 -0.000227152 12 1 0.000038926 0.000003507 -0.000013329 13 1 0.000040512 -0.000099107 0.000158912 14 1 0.000040611 0.000098437 0.000159036 15 16 -0.001108741 0.000000220 0.000217942 16 8 0.000741168 0.000003180 -0.002471281 17 8 -0.003390739 0.000002005 0.000190240 18 1 0.000027865 -0.000040008 0.000198325 19 1 0.000027940 0.000039439 0.000198650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390739 RMS 0.000764988 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004381312 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.74764 # 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 0.700404 -0.711888 -0.362423 2 6 0 0.700807 0.712606 -0.360288 3 6 0 1.876522 1.412508 -0.115761 4 6 0 3.052720 0.696246 0.158384 5 6 0 3.052311 -0.698415 0.156358 6 6 0 1.875704 -1.413186 -0.119914 7 6 0 -0.659215 -1.318752 -0.486556 8 6 0 -0.658477 1.320610 -0.482490 9 1 0 1.883621 2.500642 -0.109910 10 1 0 3.969581 1.239849 0.383965 11 1 0 3.968848 -1.243209 0.380377 12 1 0 1.882172 -2.501337 -0.117260 13 1 0 -0.902121 -1.600964 -1.528557 14 1 0 -0.901266 1.606198 -1.523598 15 16 0 -1.688831 0.000252 0.140145 16 8 0 -2.979754 0.001627 -0.506698 17 8 0 -1.630845 -0.002011 1.584190 18 1 0 -0.756453 2.262432 0.088740 19 1 0 -0.757747 -2.262289 0.081739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424496 0.000000 3 C 2.440728 1.389950 0.000000 4 C 2.790604 2.408481 1.404147 0.000000 5 C 2.408481 2.790604 2.431568 1.394663 0.000000 6 C 1.389949 2.440728 2.825697 2.431568 1.404147 7 C 1.494074 2.447860 3.745294 4.272543 3.817536 8 C 2.447860 1.494074 2.563036 3.817530 4.272533 9 H 3.432800 2.158428 1.088173 2.166707 3.416241 10 H 3.879934 3.393638 2.158804 1.089507 2.156399 11 H 3.393638 3.879934 3.417136 2.156400 1.089507 12 H 2.158427 3.432800 3.913849 3.416240 2.166707 13 H 2.172190 3.047432 4.335650 4.874804 4.392159 14 H 3.047490 2.172196 3.120196 4.392161 4.874860 15 S 2.543259 2.543276 3.843397 4.792395 4.792372 16 O 3.751464 3.751461 5.072162 6.108647 6.108642 17 O 3.118966 3.119018 4.146362 4.945327 4.945263 18 H 3.342538 2.174211 2.774301 4.119173 4.824714 19 H 2.174219 3.342569 4.525761 4.824776 4.119200 6 7 8 9 10 6 C 0.000000 7 C 2.563037 0.000000 8 C 3.745287 2.639364 0.000000 9 H 3.913849 4.603873 2.827288 0.000000 10 H 3.417135 5.360037 4.709160 2.486914 0.000000 11 H 2.158804 4.709166 5.360023 4.313348 2.483061 12 H 1.088173 2.827284 4.603864 5.001985 4.313348 13 H 3.120232 1.106533 3.112750 5.157140 5.954951 14 H 4.335732 3.112777 1.106532 3.248713 5.243869 15 S 3.843351 1.786795 1.786798 4.367711 5.797731 16 O 5.072156 2.669963 2.669949 5.482238 7.114754 17 O 4.146235 2.639291 2.639316 4.635161 5.860676 18 H 4.525699 3.628401 1.105863 2.658232 4.844402 19 H 2.774293 1.105862 3.628412 5.449685 5.891005 11 12 13 14 15 11 H 0.000000 12 H 2.486914 0.000000 13 H 5.243887 3.248803 0.000000 14 H 5.955019 5.157244 3.207167 0.000000 15 S 5.797693 4.367639 2.442821 2.442819 0.000000 16 O 7.114744 5.482227 2.815857 2.815821 1.443914 17 O 5.860571 4.634959 3.574477 3.574488 1.445210 18 H 5.890929 5.449612 4.190788 1.746782 2.447331 19 H 4.844420 2.658179 1.746782 4.190811 2.447330 16 17 18 19 16 O 0.000000 17 O 2.488248 0.000000 18 H 3.226275 2.851075 0.000000 19 H 3.226281 2.851054 4.524726 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4757042 0.7144707 0.6375074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1494908468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000335 -0.000001 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940836051352E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.02D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201434 0.000000826 0.001011787 2 6 0.000201259 -0.000004313 0.001012078 3 6 0.000446339 -0.000040597 -0.000143812 4 6 0.000748436 0.000013823 -0.001481701 5 6 0.000748894 -0.000009816 -0.001483037 6 6 0.000446971 0.000040656 -0.000145613 7 6 0.000217400 -0.000147409 0.001503436 8 6 0.000217420 0.000142262 0.001502829 9 1 0.000036972 -0.000003430 -0.000013229 10 1 0.000071600 -0.000003955 -0.000219113 11 1 0.000071649 0.000004598 -0.000219330 12 1 0.000037067 0.000003439 -0.000013507 13 1 0.000038658 -0.000096917 0.000156866 14 1 0.000038750 0.000096276 0.000157003 15 16 -0.001052459 0.000000178 0.000216458 16 8 0.000761691 0.000003023 -0.002386913 17 8 -0.003286997 0.000001914 0.000157910 18 1 0.000027424 -0.000040615 0.000193794 19 1 0.000027493 0.000040058 0.000194095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286997 RMS 0.000740632 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004550474 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.99202 # 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 0.701664 -0.711813 -0.355459 2 6 0 0.702067 0.712508 -0.353321 3 6 0 1.879540 1.412368 -0.116790 4 6 0 3.057905 0.696269 0.148150 5 6 0 3.057499 -0.698409 0.146115 6 6 0 1.878726 -1.413045 -0.120955 7 6 0 -0.657654 -1.319742 -0.476099 8 6 0 -0.656917 1.321565 -0.472037 9 1 0 1.886625 2.500512 -0.111029 10 1 0 3.976552 1.239915 0.366222 11 1 0 3.975824 -1.243226 0.362616 12 1 0 1.885184 -2.501206 -0.118401 13 1 0 -0.899145 -1.609294 -1.516554 14 1 0 -0.898283 1.614478 -1.511580 15 16 0 -1.691450 0.000253 0.140668 16 8 0 -2.975921 0.001642 -0.519197 17 8 0 -1.647905 -0.002002 1.585201 18 1 0 -0.754209 2.259892 0.105282 19 1 0 -0.755498 -2.259800 0.098304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424322 0.000000 3 C 2.440594 1.390034 0.000000 4 C 2.790732 2.408675 1.404114 0.000000 5 C 2.408675 2.790732 2.431478 1.394679 0.000000 6 C 1.390034 2.440594 2.825416 2.431478 1.404114 7 C 1.493947 2.448255 3.745782 4.273098 3.817797 8 C 2.448256 1.493947 2.562822 3.817791 4.273089 9 H 3.432624 2.158435 1.088182 2.166649 3.416163 10 H 3.880072 3.393841 2.158819 1.089504 2.156434 11 H 3.393841 3.880071 3.417077 2.156434 1.089504 12 H 2.158435 3.432624 3.913578 3.416162 2.166649 13 H 2.171683 3.050861 4.337150 4.872895 4.387393 14 H 3.050914 2.171688 3.114897 4.387395 4.872947 15 S 2.545619 2.545635 3.848678 4.800091 4.800071 16 O 3.749728 3.749725 5.072236 6.110231 6.110227 17 O 3.128973 3.129019 4.164142 4.969643 4.969586 18 H 3.341090 2.173811 2.775653 4.120555 4.825178 19 H 2.173818 3.341119 4.524876 4.825233 4.120579 6 7 8 9 10 6 C 0.000000 7 C 2.562823 0.000000 8 C 3.745775 2.641310 0.000000 9 H 3.913577 4.604451 2.826632 0.000000 10 H 3.417077 5.360711 4.709392 2.486899 0.000000 11 H 2.158819 4.709397 5.360698 4.313313 2.483144 12 H 1.088183 2.826629 4.604444 5.001723 4.313313 13 H 3.114929 1.106664 3.120837 5.160089 5.952753 14 H 4.337224 3.120861 1.106664 3.240726 5.237408 15 S 3.848638 1.786483 1.786486 4.372330 5.806366 16 O 5.072232 2.668759 2.668745 5.482271 7.117174 17 O 4.164029 2.639317 2.639340 4.651094 5.887511 18 H 4.524821 3.627824 1.105994 2.660581 4.846498 19 H 2.775645 1.105993 3.627834 5.448413 5.891696 11 12 13 14 15 11 H 0.000000 12 H 2.486899 0.000000 13 H 5.237425 3.240807 0.000000 14 H 5.952815 5.160183 3.223777 0.000000 15 S 5.806333 4.372267 2.442289 2.442286 0.000000 16 O 7.117166 5.482265 2.811198 2.811164 1.444053 17 O 5.887417 4.650913 3.572802 3.572813 1.445191 18 H 5.891628 5.448347 4.197852 1.746871 2.446558 19 H 4.846514 2.660533 1.746871 4.197874 2.446557 16 17 18 19 16 O 0.000000 17 O 2.488400 0.000000 18 H 3.228881 2.846931 0.000000 19 H 3.228886 2.846912 4.519698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4784058 0.7127638 0.6358432 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0544008706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000329 -0.000001 0.000228 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944580799875E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.19D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.25D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=3.46D-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 0.000195703 0.000000559 0.000974062 2 6 0.000195550 -0.000003884 0.000974329 3 6 0.000424825 -0.000039742 -0.000144328 4 6 0.000704323 0.000013792 -0.001433397 5 6 0.000704717 -0.000009907 -0.001434598 6 6 0.000425365 0.000039830 -0.000145936 7 6 0.000210279 -0.000143240 0.001467585 8 6 0.000210303 0.000138271 0.001467088 9 1 0.000035163 -0.000003361 -0.000013340 10 1 0.000066487 -0.000003915 -0.000211527 11 1 0.000066528 0.000004535 -0.000211719 12 1 0.000035244 0.000003372 -0.000013589 13 1 0.000036896 -0.000094659 0.000154757 14 1 0.000036984 0.000094044 0.000154902 15 16 -0.000998312 0.000000142 0.000214044 16 8 0.000779648 0.000002884 -0.002303457 17 8 -0.003183654 0.000001824 0.000126497 18 1 0.000026943 -0.000041193 0.000189174 19 1 0.000027008 0.000040647 0.000189454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003183654 RMS 0.000716662 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004732318 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.23640 # 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 0.702925 -0.711738 -0.348533 2 6 0 0.703327 0.712409 -0.346394 3 6 0 1.882504 1.412228 -0.117853 4 6 0 3.062949 0.696292 0.137924 5 6 0 3.062545 -0.698405 0.135881 6 6 0 1.881694 -1.412905 -0.122029 7 6 0 -0.656093 -1.320734 -0.465559 8 6 0 -0.655356 1.322521 -0.461501 9 1 0 1.889573 2.500382 -0.112191 10 1 0 3.983308 1.239981 0.348527 11 1 0 3.982585 -1.243242 0.344905 12 1 0 1.888139 -2.501075 -0.119583 13 1 0 -0.896226 -1.617719 -1.504371 14 1 0 -0.895355 1.622854 -1.499380 15 16 0 -1.694009 0.000253 0.141201 16 8 0 -2.971874 0.001658 -0.531662 17 8 0 -1.664970 -0.001993 1.586083 18 1 0 -0.751937 2.257252 0.121992 19 1 0 -0.753221 -2.257210 0.115035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424148 0.000000 3 C 2.440461 1.390121 0.000000 4 C 2.790860 2.408867 1.404079 0.000000 5 C 2.408867 2.790859 2.431388 1.394698 0.000000 6 C 1.390121 2.440461 2.825136 2.431388 1.404078 7 C 1.493822 2.448651 3.746259 4.273624 3.818022 8 C 2.448652 1.493822 2.562591 3.818018 4.273616 9 H 3.432449 2.158444 1.088192 2.166590 3.416086 10 H 3.880207 3.394042 2.158832 1.089501 2.156470 11 H 3.394042 3.880206 3.417017 2.156470 1.089501 12 H 2.158444 3.432449 3.913308 3.416086 2.166590 13 H 2.171186 3.054337 4.338704 4.871021 4.382628 14 H 3.054385 2.171191 3.109579 4.382630 4.871067 15 S 2.547953 2.547967 3.853859 4.807612 4.807594 16 O 3.747882 3.747878 5.072073 6.111460 6.111457 17 O 3.139013 3.139055 4.181864 4.993794 4.993743 18 H 3.339598 2.173411 2.777025 4.121917 4.825596 19 H 2.173418 3.339624 4.523943 4.825645 4.121939 6 7 8 9 10 6 C 0.000000 7 C 2.562591 0.000000 8 C 3.746254 2.643258 0.000000 9 H 3.913308 4.605021 2.825958 0.000000 10 H 3.417017 5.361347 4.709581 2.486885 0.000000 11 H 2.158832 4.709586 5.361336 4.313277 2.483225 12 H 1.088192 2.825956 4.605014 5.001463 4.313277 13 H 3.109607 1.106794 3.128994 5.163100 5.950591 14 H 4.338770 3.129016 1.106794 3.232673 5.230937 15 S 3.853824 1.786178 1.786181 4.376861 5.814795 16 O 5.072071 2.667569 2.667556 5.482084 7.119180 17 O 4.181763 2.639345 2.639366 4.666989 5.914142 18 H 4.523893 3.627173 1.106125 2.662993 4.848577 19 H 2.777018 1.106125 3.627181 5.447080 5.892331 11 12 13 14 15 11 H 0.000000 12 H 2.486885 0.000000 13 H 5.230952 3.232746 0.000000 14 H 5.950646 5.163184 3.240577 0.000000 15 S 5.814766 4.376807 2.441761 2.441759 0.000000 16 O 7.119174 5.482080 2.806574 2.806543 1.444190 17 O 5.914059 4.666829 3.571056 3.571066 1.445175 18 H 5.892270 5.447021 4.204910 1.746962 2.445795 19 H 4.848591 2.662950 1.746962 4.204930 2.445794 16 17 18 19 16 O 0.000000 17 O 2.488545 0.000000 18 H 3.231576 2.842776 0.000000 19 H 3.231582 2.842758 4.514467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4810100 0.7110973 0.6342197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9613593700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000322 -0.000001 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948205848587E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189892 0.000000239 0.000937497 2 6 0.000189758 -0.000003413 0.000937740 3 6 0.000403799 -0.000038894 -0.000144252 4 6 0.000662024 0.000013717 -0.001386028 5 6 0.000662361 -0.000009949 -0.001387107 6 6 0.000404260 0.000039008 -0.000145684 7 6 0.000203174 -0.000139012 0.001431533 8 6 0.000203201 0.000134213 0.001431132 9 1 0.000033395 -0.000003292 -0.000013372 10 1 0.000061603 -0.000003879 -0.000204133 11 1 0.000061637 0.000004477 -0.000204305 12 1 0.000033464 0.000003306 -0.000013596 13 1 0.000035223 -0.000092338 0.000152583 14 1 0.000035305 0.000091747 0.000152736 15 16 -0.000946226 0.000000109 0.000210954 16 8 0.000795160 0.000002758 -0.002221010 17 8 -0.003080955 0.000001734 0.000096106 18 1 0.000026431 -0.000041738 0.000184472 19 1 0.000026492 0.000041204 0.000184734 ------------------------------------------------------------------- Cartesian Forces: Max 0.003080955 RMS 0.000693085 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004926900 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.48078 # 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 0.704186 -0.711662 -0.341644 2 6 0 0.704587 0.712311 -0.339504 3 6 0 1.885413 1.412090 -0.118948 4 6 0 3.067850 0.696316 0.127707 5 6 0 3.067449 -0.698401 0.125656 6 6 0 1.884607 -1.412766 -0.123135 7 6 0 -0.654533 -1.321726 -0.454936 8 6 0 -0.653795 1.323477 -0.450881 9 1 0 1.892465 2.500254 -0.113391 10 1 0 3.989852 1.240045 0.330879 11 1 0 3.989134 -1.243257 0.327242 12 1 0 1.891037 -2.500945 -0.120803 13 1 0 -0.893361 -1.626235 -1.492007 14 1 0 -0.892482 1.631321 -1.486998 15 16 0 -1.696509 0.000253 0.141743 16 8 0 -2.967612 0.001674 -0.544089 17 8 0 -1.682033 -0.001984 1.586831 18 1 0 -0.749639 2.254507 0.138865 19 1 0 -0.750918 -2.254517 0.131930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423974 0.000000 3 C 2.440330 1.390211 0.000000 4 C 2.790986 2.409057 1.404040 0.000000 5 C 2.409057 2.790985 2.431299 1.394719 0.000000 6 C 1.390210 2.440330 2.824859 2.431299 1.404040 7 C 1.493697 2.449048 3.746727 4.274120 3.818216 8 C 2.449048 1.493697 2.562344 3.818211 4.274113 9 H 3.432274 2.158454 1.088201 2.166530 3.416011 10 H 3.880341 3.394242 2.158844 1.089498 2.156506 11 H 3.394242 3.880340 3.416957 2.156506 1.089498 12 H 2.158453 3.432274 3.913040 3.416010 2.166530 13 H 2.170699 3.057858 4.340310 4.869180 4.377867 14 H 3.057900 2.170703 3.104243 4.377869 4.869221 15 S 2.550259 2.550271 3.858938 4.814958 4.814943 16 O 3.745922 3.745919 5.071673 6.112336 6.112334 17 O 3.149080 3.149117 4.199519 5.017775 5.017730 18 H 3.338061 2.173011 2.778422 4.123264 4.825971 19 H 2.173017 3.338085 4.522962 4.826016 4.123283 6 7 8 9 10 6 C 0.000000 7 C 2.562345 0.000000 8 C 3.746722 2.645206 0.000000 9 H 3.913040 4.605581 2.825268 0.000000 10 H 3.416956 5.361948 4.709730 2.486872 0.000000 11 H 2.158844 4.709734 5.361938 4.313241 2.483305 12 H 1.088201 2.825266 4.605576 5.001205 4.313241 13 H 3.104268 1.106924 3.137219 5.166170 5.948465 14 H 4.340370 3.137237 1.106923 3.224557 5.224457 15 S 3.858908 1.785880 1.785883 4.381304 5.823019 16 O 5.071673 2.666396 2.666384 5.481674 7.120775 17 O 4.199430 2.639374 2.639392 4.682840 5.940567 18 H 4.522917 3.626443 1.106256 2.665471 4.850646 19 H 2.778416 1.106256 3.626451 5.445686 5.892915 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.224470 3.224622 0.000000 14 H 5.948515 5.166246 3.257560 0.000000 15 S 5.822994 4.381257 2.441239 2.441237 0.000000 16 O 7.120771 5.481673 2.801991 2.801963 1.444324 17 O 5.940493 4.682698 3.569236 3.569245 1.445163 18 H 5.892860 5.445633 4.211954 1.747054 2.445042 19 H 4.850658 2.665432 1.747054 4.211972 2.445041 16 17 18 19 16 O 0.000000 17 O 2.488684 0.000000 18 H 3.234361 2.838612 0.000000 19 H 3.234367 2.838595 4.509029 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4835199 0.7094709 0.6326365 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8703788830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000316 -0.000001 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951713137604E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 0.000184003 -0.000000091 0.000901984 2 6 0.000183886 -0.000002939 0.000902208 3 6 0.000383341 -0.000038056 -0.000143672 4 6 0.000621447 0.000013652 -0.001339559 5 6 0.000621735 -0.000010001 -0.001340526 6 6 0.000383735 0.000038194 -0.000144941 7 6 0.000196100 -0.000134713 0.001395336 8 6 0.000196131 0.000130078 0.001395020 9 1 0.000031670 -0.000003225 -0.000013339 10 1 0.000056937 -0.000003846 -0.000196912 11 1 0.000056964 0.000004424 -0.000197063 12 1 0.000031728 0.000003241 -0.000013537 13 1 0.000033627 -0.000089957 0.000150353 14 1 0.000033704 0.000089388 0.000150512 15 16 -0.000896113 0.000000080 0.000207288 16 8 0.000808352 0.000002643 -0.002139642 17 8 -0.002979090 0.000001649 0.000066852 18 1 0.000025893 -0.000042249 0.000179695 19 1 0.000025951 0.000041729 0.000179941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979090 RMS 0.000669906 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005135736 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.72516 # 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 0.705446 -0.711586 -0.334791 2 6 0 0.705846 0.712212 -0.332649 3 6 0 1.888265 1.411953 -0.120074 4 6 0 3.072612 0.696341 0.117498 5 6 0 3.072212 -0.698399 0.115440 6 6 0 1.887462 -1.412627 -0.124271 7 6 0 -0.652973 -1.322717 -0.444233 8 6 0 -0.652235 1.324433 -0.440179 9 1 0 1.895298 2.500127 -0.114627 10 1 0 3.996185 1.240109 0.313274 11 1 0 3.995471 -1.243271 0.309623 12 1 0 1.893876 -2.500817 -0.122056 13 1 0 -0.890548 -1.634840 -1.479463 14 1 0 -0.889661 1.639878 -1.474436 15 16 0 -1.698949 0.000254 0.142291 16 8 0 -2.963138 0.001689 -0.556475 17 8 0 -1.699092 -0.001975 1.587444 18 1 0 -0.747315 2.251656 0.155899 19 1 0 -0.748590 -2.251718 0.148983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423799 0.000000 3 C 2.440201 1.390303 0.000000 4 C 2.791110 2.409245 1.404000 0.000000 5 C 2.409246 2.791110 2.431210 1.394742 0.000000 6 C 1.390302 2.440201 2.824583 2.431210 1.404000 7 C 1.493573 2.449444 3.747184 4.274590 3.818378 8 C 2.449444 1.493573 2.562083 3.818374 4.274584 9 H 3.432101 2.158465 1.088210 2.166469 3.415937 10 H 3.880473 3.394440 2.158853 1.089495 2.156543 11 H 3.394440 3.880472 3.416895 2.156543 1.089495 12 H 2.158464 3.432101 3.912774 3.415937 2.166469 13 H 2.170223 3.061422 4.341968 4.867373 4.373111 14 H 3.061460 2.170227 3.098890 4.373113 4.867410 15 S 2.552536 2.552546 3.863915 4.822130 4.822117 16 O 3.743849 3.743846 5.071035 6.112859 6.112858 17 O 3.159167 3.159200 4.217102 5.041581 5.041542 18 H 3.336479 2.172612 2.779847 4.124599 4.826308 19 H 2.172617 3.336500 4.521933 4.826347 4.124616 6 7 8 9 10 6 C 0.000000 7 C 2.562084 0.000000 8 C 3.747180 2.647153 0.000000 9 H 3.912774 4.606133 2.824564 0.000000 10 H 3.416895 5.362515 4.709842 2.486860 0.000000 11 H 2.158853 4.709846 5.362507 4.313206 2.483383 12 H 1.088210 2.824563 4.606128 5.000949 4.313205 13 H 3.098913 1.107052 3.145505 5.169300 5.946377 14 H 4.342021 3.145522 1.107052 3.216381 5.217971 15 S 3.863889 1.785589 1.785591 4.385657 5.831040 16 O 5.071036 2.665241 2.665230 5.481042 7.121961 17 O 4.217023 2.639401 2.639418 4.698638 5.966780 18 H 4.521893 3.625631 1.106386 2.668019 4.852710 19 H 2.779841 1.106386 3.625638 5.444232 5.893449 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.217982 3.216439 0.000000 14 H 5.946422 5.169367 3.274722 0.000000 15 S 5.831018 4.385615 2.440723 2.440721 0.000000 16 O 7.121958 5.481043 2.797457 2.797431 1.444454 17 O 5.966716 4.698513 3.567340 3.567347 1.445154 18 H 5.893400 5.444184 4.218978 1.747148 2.444300 19 H 4.852720 2.667984 1.747148 4.218993 2.444300 16 17 18 19 16 O 0.000000 17 O 2.488817 0.000000 18 H 3.237236 2.834441 0.000000 19 H 3.237241 2.834425 4.503379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4859379 0.7078846 0.6310932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7814697108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000310 -0.000001 0.000251 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.955104611188E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.24D-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 0.000178041 -0.000000382 0.000867452 2 6 0.000177938 -0.000002513 0.000867659 3 6 0.000363511 -0.000037231 -0.000142664 4 6 0.000582512 0.000013636 -0.001293950 5 6 0.000582758 -0.000010094 -0.001294805 6 6 0.000363843 0.000037385 -0.000143781 7 6 0.000189085 -0.000130376 0.001359033 8 6 0.000189116 0.000125897 0.001358788 9 1 0.000029992 -0.000003158 -0.000013255 10 1 0.000052483 -0.000003815 -0.000189858 11 1 0.000052505 0.000004373 -0.000189989 12 1 0.000030041 0.000003176 -0.000013429 13 1 0.000032102 -0.000087516 0.000148069 14 1 0.000032175 0.000086967 0.000148232 15 16 -0.000847925 0.000000053 0.000203187 16 8 0.000819308 0.000002539 -0.002059441 17 8 -0.002878204 0.000001567 0.000038815 18 1 0.000025333 -0.000042725 0.000174853 19 1 0.000025388 0.000042217 0.000175084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002878204 RMS 0.000647129 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005358294 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.96954 # 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 0.706703 -0.711510 -0.327972 2 6 0 0.707102 0.712113 -0.325829 3 6 0 1.891061 1.411817 -0.121229 4 6 0 3.077232 0.696368 0.107296 5 6 0 3.076835 -0.698397 0.105233 6 6 0 1.890260 -1.412490 -0.125435 7 6 0 -0.651415 -1.323707 -0.433449 8 6 0 -0.650676 1.325388 -0.429398 9 1 0 1.898072 2.500001 -0.115896 10 1 0 4.002311 1.240172 0.295711 11 1 0 4.001601 -1.243284 0.292048 12 1 0 1.896655 -2.500689 -0.123341 13 1 0 -0.887786 -1.643530 -1.466738 14 1 0 -0.886892 1.648520 -1.461692 15 16 0 -1.701330 0.000254 0.142847 16 8 0 -2.958451 0.001704 -0.568816 17 8 0 -1.716142 -0.001966 1.587918 18 1 0 -0.744968 2.248696 0.173088 19 1 0 -0.746239 -2.248810 0.166192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423625 0.000000 3 C 2.440074 1.390397 0.000000 4 C 2.791234 2.409432 1.403957 0.000000 5 C 2.409432 2.791234 2.431121 1.394767 0.000000 6 C 1.390397 2.440074 2.824311 2.431121 1.403957 7 C 1.493451 2.449840 3.747633 4.275034 3.818512 8 C 2.449840 1.493451 2.561809 3.818509 4.275029 9 H 3.431929 2.158477 1.088219 2.166409 3.415864 10 H 3.880603 3.394637 2.158861 1.089493 2.156581 11 H 3.394637 3.880602 3.416832 2.156581 1.089493 12 H 2.158476 3.431929 3.912511 3.415864 2.166409 13 H 2.169757 3.065028 4.343677 4.865601 4.368362 14 H 3.065062 2.169760 3.093524 4.368363 4.865635 15 S 2.554780 2.554789 3.868787 4.829130 4.829118 16 O 3.741662 3.741658 5.070159 6.113032 6.113031 17 O 3.169269 3.169298 4.234605 5.065209 5.065175 18 H 3.334850 2.172214 2.781301 4.125926 4.826607 19 H 2.172218 3.334869 4.520857 4.826642 4.125941 6 7 8 9 10 6 C 0.000000 7 C 2.561809 0.000000 8 C 3.747629 2.649097 0.000000 9 H 3.912510 4.606676 2.823848 0.000000 10 H 3.416832 5.363051 4.709919 2.486848 0.000000 11 H 2.158861 4.709922 5.363044 4.313170 2.483459 12 H 1.088219 2.823847 4.606672 5.000695 4.313170 13 H 3.093544 1.107179 3.153850 5.172487 5.944326 14 H 4.343724 3.153865 1.107179 3.208148 5.211480 15 S 3.868765 1.785304 1.785305 4.389917 5.838860 16 O 5.070161 2.664104 2.664094 5.480185 7.122739 17 O 4.234536 2.639425 2.639441 4.714378 5.992780 18 H 4.520822 3.624734 1.106516 2.670641 4.854773 19 H 2.781296 1.106516 3.624741 5.442716 5.893938 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211490 3.208200 0.000000 14 H 5.944367 5.172547 3.292054 0.000000 15 S 5.838841 4.389882 2.440214 2.440212 0.000000 16 O 7.122738 5.480188 2.792976 2.792953 1.444582 17 O 5.992723 4.714268 3.565366 3.565373 1.445149 18 H 5.893895 5.442674 4.225973 1.747243 2.443570 19 H 4.854782 2.670610 1.747244 4.225987 2.443569 16 17 18 19 16 O 0.000000 17 O 2.488945 0.000000 18 H 3.240200 2.830266 0.000000 19 H 3.240205 2.830252 4.497512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4882664 0.7063382 0.6295896 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6946390152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000303 -0.000001 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958382216321E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.17D-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 0.000172111 -0.000000787 0.000833866 2 6 0.000172025 -0.000001978 0.000834049 3 6 0.000344141 -0.000036411 -0.000141327 4 6 0.000545259 0.000013509 -0.001249146 5 6 0.000545467 -0.000010077 -0.001249907 6 6 0.000344424 0.000036584 -0.000142307 7 6 0.000182128 -0.000125990 0.001322666 8 6 0.000182162 0.000121661 0.001322485 9 1 0.000028362 -0.000003093 -0.000013129 10 1 0.000048231 -0.000003786 -0.000182960 11 1 0.000048249 0.000004324 -0.000183076 12 1 0.000028403 0.000003112 -0.000013283 13 1 0.000030643 -0.000085024 0.000145735 14 1 0.000030712 0.000084494 0.000145901 15 16 -0.000801597 0.000000031 0.000198740 16 8 0.000828134 0.000002439 -0.001980458 17 8 -0.002778419 0.000001489 0.000012028 18 1 0.000024756 -0.000043165 0.000169950 19 1 0.000024808 0.000042670 0.000170171 ------------------------------------------------------------------- Cartesian Forces: Max 0.002778419 RMS 0.000624758 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005596055 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.21392 # 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 0.707957 -0.711434 -0.321187 2 6 0 0.708356 0.712015 -0.319042 3 6 0 1.893797 1.411683 -0.122412 4 6 0 3.081714 0.696395 0.097103 5 6 0 3.081317 -0.698396 0.095034 6 6 0 1.892999 -1.412355 -0.126626 7 6 0 -0.649859 -1.324693 -0.422587 8 6 0 -0.649120 1.326339 -0.418537 9 1 0 1.900785 2.499876 -0.117195 10 1 0 4.008231 1.240234 0.278191 11 1 0 4.007524 -1.243297 0.274516 12 1 0 1.899372 -2.500562 -0.124655 13 1 0 -0.885074 -1.652302 -1.453834 14 1 0 -0.884173 1.657244 -1.448768 15 16 0 -1.703652 0.000254 0.143407 16 8 0 -2.953552 0.001720 -0.581110 17 8 0 -1.733178 -0.001957 1.588251 18 1 0 -0.742598 2.245625 0.190428 19 1 0 -0.743866 -2.245792 0.183551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423451 0.000000 3 C 2.439949 1.390492 0.000000 4 C 2.791356 2.409616 1.403912 0.000000 5 C 2.409616 2.791356 2.431033 1.394793 0.000000 6 C 1.390492 2.439949 2.824041 2.431033 1.403912 7 C 1.493329 2.450235 3.748072 4.275454 3.818619 8 C 2.450235 1.493329 2.561523 3.818617 4.275450 9 H 3.431758 2.158489 1.088228 2.166347 3.415793 10 H 3.880731 3.394832 2.158868 1.089490 2.156618 11 H 3.394832 3.880730 3.416769 2.156618 1.089490 12 H 2.158489 3.431758 3.912250 3.415793 2.166347 13 H 2.169302 3.068675 4.345436 4.863865 4.363621 14 H 3.068705 2.169305 3.088144 4.363623 4.863895 15 S 2.556991 2.556999 3.873555 4.835957 4.835947 16 O 3.739358 3.739354 5.069043 6.112853 6.112854 17 O 3.179379 3.179405 4.252023 5.088654 5.088624 18 H 3.333175 2.171816 2.782788 4.127249 4.826872 19 H 2.171820 3.333192 4.519734 4.826903 4.127262 6 7 8 9 10 6 C 0.000000 7 C 2.561523 0.000000 8 C 3.748069 2.651036 0.000000 9 H 3.912250 4.607209 2.823121 0.000000 10 H 3.416769 5.363557 4.709964 2.486837 0.000000 11 H 2.158868 4.709967 5.363551 4.313135 2.483533 12 H 1.088228 2.823120 4.607206 5.000444 4.313134 13 H 3.088162 1.107304 3.162248 5.175731 5.942315 14 H 4.345478 3.162261 1.107304 3.199860 5.204988 15 S 3.873536 1.785025 1.785027 4.394086 5.846480 16 O 5.069045 2.662988 2.662978 5.479105 7.123113 17 O 4.251963 2.639448 2.639461 4.730054 6.018561 18 H 4.519703 3.623750 1.106645 2.673341 4.856840 19 H 2.782783 1.106645 3.623755 5.441139 5.894383 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.204997 3.199907 0.000000 14 H 5.942351 5.175785 3.309549 0.000000 15 S 5.846463 4.394055 2.439711 2.439709 0.000000 16 O 7.123113 5.479109 2.788554 2.788533 1.444707 17 O 6.018512 4.729957 3.563313 3.563319 1.445147 18 H 5.894345 5.441101 4.232934 1.747340 2.442852 19 H 4.856848 2.673313 1.747341 4.232946 2.442851 16 17 18 19 16 O 0.000000 17 O 2.489067 0.000000 18 H 3.243254 2.826090 0.000000 19 H 3.243259 2.826077 4.491422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4905074 0.7048315 0.6281254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6098930704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000297 -0.000001 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961547902393E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 0.000166161 -0.000001172 0.000801160 2 6 0.000166084 -0.000001472 0.000801326 3 6 0.000325392 -0.000035603 -0.000139682 4 6 0.000509562 0.000013409 -0.001205152 5 6 0.000509739 -0.000010084 -0.001205829 6 6 0.000325628 0.000035791 -0.000140535 7 6 0.000175246 -0.000121575 0.001286277 8 6 0.000175282 0.000117391 0.001286150 9 1 0.000026782 -0.000003028 -0.000012967 10 1 0.000044177 -0.000003759 -0.000176211 11 1 0.000044192 0.000004277 -0.000176312 12 1 0.000026816 0.000003048 -0.000013102 13 1 0.000029248 -0.000082484 0.000143354 14 1 0.000029313 0.000081972 0.000143521 15 16 -0.000757081 0.000000009 0.000194020 16 8 0.000834910 0.000002346 -0.001902753 17 8 -0.002679828 0.000001417 -0.000013467 18 1 0.000024164 -0.000043568 0.000164997 19 1 0.000024213 0.000043085 0.000165207 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679828 RMS 0.000602793 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005849873 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.45830 # 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 0.709207 -0.711358 -0.314434 2 6 0 0.709605 0.711918 -0.312288 3 6 0 1.896474 1.411550 -0.123621 4 6 0 3.086056 0.696423 0.086918 5 6 0 3.085661 -0.698396 0.084844 6 6 0 1.895678 -1.412220 -0.127842 7 6 0 -0.648305 -1.325676 -0.411648 8 6 0 -0.647565 1.327287 -0.407599 9 1 0 1.903437 2.499753 -0.118523 10 1 0 4.013947 1.240295 0.260711 11 1 0 4.013242 -1.243308 0.257026 12 1 0 1.902027 -2.500437 -0.125997 13 1 0 -0.882412 -1.661152 -1.440749 14 1 0 -0.881504 1.666046 -1.435662 15 16 0 -1.705914 0.000254 0.143973 16 8 0 -2.948442 0.001735 -0.593355 17 8 0 -1.750198 -0.001949 1.588442 18 1 0 -0.740208 2.242440 0.207916 19 1 0 -0.741471 -2.242660 0.201057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423277 0.000000 3 C 2.439826 1.390590 0.000000 4 C 2.791477 2.409798 1.403866 0.000000 5 C 2.409798 2.791476 2.430946 1.394820 0.000000 6 C 1.390590 2.439826 2.823774 2.430946 1.403866 7 C 1.493209 2.450628 3.748502 4.275851 3.818702 8 C 2.450629 1.493209 2.561226 3.818699 4.275847 9 H 3.431588 2.158503 1.088237 2.166286 3.415724 10 H 3.880857 3.395024 2.158873 1.089487 2.156656 11 H 3.395024 3.880856 3.416705 2.156657 1.089488 12 H 2.158503 3.431588 3.911992 3.415724 2.166286 13 H 2.168857 3.072360 4.347244 4.862166 4.358891 14 H 3.072386 2.168860 3.082755 4.358893 4.862192 15 S 2.559167 2.559174 3.878217 4.842611 4.842603 16 O 3.736936 3.736932 5.067686 6.112326 6.112326 17 O 3.189493 3.189516 4.269351 5.111912 5.111886 18 H 3.331452 2.171421 2.784311 4.128572 4.827104 19 H 2.171425 3.331467 4.518564 4.827131 4.128583 6 7 8 9 10 6 C 0.000000 7 C 2.561227 0.000000 8 C 3.748500 2.652966 0.000000 9 H 3.911992 4.607734 2.822384 0.000000 10 H 3.416705 5.364034 4.709979 2.486827 0.000000 11 H 2.158873 4.709981 5.364029 4.313099 2.483606 12 H 1.088237 2.822384 4.607732 5.000196 4.313099 13 H 3.082770 1.107429 3.170696 5.179031 5.940344 14 H 4.347281 3.170708 1.107428 3.191522 5.198498 15 S 3.878200 1.784753 1.784755 4.398160 5.853900 16 O 5.067689 2.661892 2.661884 5.477799 7.123084 17 O 4.269298 2.639466 2.639478 4.745660 6.044121 18 H 4.518536 3.622673 1.106774 2.676122 4.858917 19 H 2.784306 1.106773 3.622679 5.439499 5.894789 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198505 3.191563 0.000000 14 H 5.940376 5.179078 3.327202 0.000000 15 S 5.853886 4.398134 2.439215 2.439213 0.000000 16 O 7.123084 5.477804 2.784196 2.784178 1.444828 17 O 6.044078 4.745576 3.561180 3.561185 1.445149 18 H 5.894755 5.439466 4.239852 1.747439 2.442146 19 H 4.858923 2.676097 1.747439 4.239863 2.442145 16 17 18 19 16 O 0.000000 17 O 2.489184 0.000000 18 H 3.246397 2.821917 0.000000 19 H 3.246401 2.821905 4.485106 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4926629 0.7033644 0.6267003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5272371258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000291 -0.000001 0.000273 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964603619421E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.19D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.57D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000160220 -0.000001564 0.000769307 2 6 0.000160155 -0.000000963 0.000769452 3 6 0.000307227 -0.000034806 -0.000137775 4 6 0.000475398 0.000013301 -0.001161951 5 6 0.000475547 -0.000010081 -0.001162550 6 6 0.000307428 0.000035005 -0.000138516 7 6 0.000168444 -0.000117136 0.001249897 8 6 0.000168482 0.000113094 0.001249819 9 1 0.000025251 -0.000002964 -0.000012776 10 1 0.000040315 -0.000003732 -0.000169607 11 1 0.000040326 0.000004232 -0.000169694 12 1 0.000025280 0.000002986 -0.000012894 13 1 0.000027913 -0.000079901 0.000140928 14 1 0.000027973 0.000079404 0.000141097 15 16 -0.000714327 -0.000000009 0.000189085 16 8 0.000839716 0.000002255 -0.001826374 17 8 -0.002582516 0.000001349 -0.000037647 18 1 0.000023561 -0.000043931 0.000159999 19 1 0.000023608 0.000043462 0.000160200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002582516 RMS 0.000581236 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006120717 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.70268 # 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 0.710451 -0.711282 -0.307714 2 6 0 0.710849 0.711820 -0.305567 3 6 0 1.899090 1.411419 -0.124856 4 6 0 3.090259 0.696451 0.076742 5 6 0 3.089865 -0.698396 0.074662 6 6 0 1.898296 -1.412088 -0.129084 7 6 0 -0.646753 -1.326655 -0.400633 8 6 0 -0.646014 1.328229 -0.396585 9 1 0 1.906025 2.499632 -0.119878 10 1 0 4.019459 1.240355 0.243273 11 1 0 4.018757 -1.243319 0.239578 12 1 0 1.904619 -2.500314 -0.127364 13 1 0 -0.879798 -1.670076 -1.427483 14 1 0 -0.878883 1.674923 -1.422375 15 16 0 -1.708118 0.000254 0.144543 16 8 0 -2.943122 0.001750 -0.605546 17 8 0 -1.767198 -0.001941 1.588487 18 1 0 -0.737797 2.239139 0.225548 19 1 0 -0.739057 -2.239413 0.218707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423104 0.000000 3 C 2.439706 1.390688 0.000000 4 C 2.791596 2.409977 1.403818 0.000000 5 C 2.409977 2.791596 2.430859 1.394849 0.000000 6 C 1.390688 2.439706 2.823510 2.430859 1.403818 7 C 1.493091 2.451020 3.748923 4.276226 3.818761 8 C 2.451021 1.493091 2.560920 3.818759 4.276222 9 H 3.431421 2.158517 1.088246 2.166224 3.415656 10 H 3.880981 3.395214 2.158876 1.089485 2.156695 11 H 3.395214 3.880981 3.416641 2.156695 1.089485 12 H 2.158517 3.431421 3.911738 3.415656 2.166224 13 H 2.168424 3.076083 4.349100 4.860504 4.354174 14 H 3.076106 2.168426 3.077357 4.354176 4.860527 15 S 2.561307 2.561313 3.882772 4.849094 4.849086 16 O 3.734396 3.734392 5.066088 6.111449 6.111450 17 O 3.199607 3.199626 4.286584 5.134979 5.134956 18 H 3.329681 2.171028 2.785871 4.129897 4.827306 19 H 2.171031 3.329695 4.517348 4.827330 4.129906 6 7 8 9 10 6 C 0.000000 7 C 2.560921 0.000000 8 C 3.748921 2.654887 0.000000 9 H 3.911738 4.608250 2.821640 0.000000 10 H 3.416641 5.364485 4.709966 2.486817 0.000000 11 H 2.158876 4.709968 5.364480 4.313064 2.483677 12 H 1.088246 2.821640 4.608248 4.999951 4.313064 13 H 3.077370 1.107551 3.179189 5.182384 5.938414 14 H 4.349133 3.179199 1.107551 3.183136 5.192012 15 S 3.882757 1.784488 1.784489 4.402140 5.861121 16 O 5.066091 2.660819 2.660811 5.476268 7.122652 17 O 4.286538 2.639481 2.639492 4.761191 6.069456 18 H 4.517323 3.621502 1.106901 2.678987 4.861006 19 H 2.785867 1.106901 3.621507 5.437798 5.895156 11 12 13 14 15 11 H 0.000000 12 H 2.486817 0.000000 13 H 5.192018 3.183172 0.000000 14 H 5.938442 5.182426 3.345003 0.000000 15 S 5.861109 4.402118 2.438726 2.438725 0.000000 16 O 7.122653 5.476273 2.779908 2.779892 1.444947 17 O 6.069419 4.761118 3.558965 3.558969 1.445154 18 H 5.895127 5.437768 4.246721 1.747539 2.441453 19 H 4.861011 2.678966 1.747539 4.246731 2.441452 16 17 18 19 16 O 0.000000 17 O 2.489296 0.000000 18 H 3.249628 2.817749 0.000000 19 H 3.249632 2.817739 4.478558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4947349 0.7019369 0.6253141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4466755980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000284 -0.000001 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967551316243E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 0.000154308 -0.000001971 0.000738276 2 6 0.000154254 -0.000000444 0.000738408 3 6 0.000289643 -0.000034019 -0.000135643 4 6 0.000442730 0.000013179 -0.001119534 5 6 0.000442856 -0.000010066 -0.001120062 6 6 0.000289811 0.000034230 -0.000136280 7 6 0.000161733 -0.000112687 0.001213563 8 6 0.000161770 0.000108782 0.001213525 9 1 0.000023772 -0.000002902 -0.000012560 10 1 0.000036637 -0.000003706 -0.000163144 11 1 0.000036646 0.000004188 -0.000163219 12 1 0.000023796 0.000002924 -0.000012663 13 1 0.000026634 -0.000077278 0.000138462 14 1 0.000026691 0.000076798 0.000138631 15 16 -0.000673295 -0.000000024 0.000183981 16 8 0.000842627 0.000002168 -0.001751359 17 8 -0.002486550 0.000001285 -0.000060500 18 1 0.000022948 -0.000044254 0.000154963 19 1 0.000022992 0.000043798 0.000155155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486550 RMS 0.000560088 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006409989 at pt 48 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.94706 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711689 -0.711207 -0.301025 2 6 0 0.712086 0.711724 -0.298878 3 6 0 1.901645 1.411290 -0.126116 4 6 0 3.094324 0.696480 0.066575 5 6 0 3.093931 -0.698397 0.064491 6 6 0 1.900852 -1.411957 -0.130349 7 6 0 -0.645206 -1.327627 -0.389544 8 6 0 -0.644466 1.329166 -0.385496 9 1 0 1.908550 2.499512 -0.121258 10 1 0 4.024770 1.240414 0.225876 11 1 0 4.024070 -1.243329 0.222171 12 1 0 1.907147 -2.500191 -0.128755 13 1 0 -0.877233 -1.679072 -1.414038 14 1 0 -0.876310 1.683871 -1.408907 15 16 0 -1.710263 0.000254 0.145117 16 8 0 -2.937592 0.001765 -0.617683 17 8 0 -1.784173 -0.001933 1.588386 18 1 0 -0.735368 2.235720 0.243318 19 1 0 -0.736624 -2.236048 0.236494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422933 0.000000 3 C 2.439587 1.390787 0.000000 4 C 2.791713 2.410154 1.403768 0.000000 5 C 2.410154 2.791713 2.430773 1.394879 0.000000 6 C 1.390787 2.439587 2.823250 2.430773 1.403768 7 C 1.492974 2.451410 3.749335 4.276579 3.818798 8 C 2.451411 1.492974 2.560606 3.818796 4.276577 9 H 3.431255 2.158532 1.088254 2.166163 3.415590 10 H 3.881103 3.395402 2.158879 1.089483 2.156733 11 H 3.395402 3.881103 3.416576 2.156733 1.089483 12 H 2.158532 3.431255 3.911487 3.415590 2.166163 13 H 2.168001 3.079841 4.351005 4.858880 4.349472 14 H 3.079861 2.168003 3.071952 4.349473 4.858901 15 S 2.563410 2.563415 3.887218 4.855404 4.855398 16 O 3.731736 3.731732 5.064248 6.110224 6.110225 17 O 3.209715 3.209732 4.303716 5.157850 5.157831 18 H 3.327862 2.170637 2.787472 4.131227 4.827479 19 H 2.170639 3.327873 4.516085 4.827499 4.131235 6 7 8 9 10 6 C 0.000000 7 C 2.560606 0.000000 8 C 3.749333 2.656796 0.000000 9 H 3.911486 4.608756 2.820890 0.000000 10 H 3.416576 5.364909 4.709928 2.486808 0.000000 11 H 2.158879 4.709929 5.364906 4.313030 2.483746 12 H 1.088254 2.820890 4.608755 4.999709 4.313030 13 H 3.071964 1.107672 3.187722 5.185791 5.936526 14 H 4.351033 3.187731 1.107672 3.174706 5.185534 15 S 3.887206 1.784230 1.784231 4.406025 5.868145 16 O 5.064251 2.659768 2.659761 5.474511 7.121820 17 O 4.303676 2.639492 2.639501 4.776643 6.094562 18 H 4.516063 3.620233 1.107028 2.681941 4.863111 19 H 2.787469 1.107027 3.620237 5.436033 5.895488 11 12 13 14 15 11 H 0.000000 12 H 2.486808 0.000000 13 H 5.185539 3.174737 0.000000 14 H 5.936551 5.185827 3.362947 0.000000 15 S 5.868135 4.406005 2.438245 2.438244 0.000000 16 O 7.121822 5.474516 2.775693 2.775679 1.445061 17 O 6.094530 4.776580 3.556667 3.556671 1.445162 18 H 5.895462 5.436008 4.253534 1.747640 2.440773 19 H 4.863116 2.681921 1.747641 4.253542 2.440772 16 17 18 19 16 O 0.000000 17 O 2.489403 0.000000 18 H 3.252947 2.813590 0.000000 19 H 3.252950 2.813582 4.471773 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4967251 0.7005487 0.6239665 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3682123712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000278 -0.000001 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970392938577E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148433 -0.000002383 0.000708048 2 6 0.000148385 0.000000075 0.000708167 3 6 0.000272646 -0.000033244 -0.000133309 4 6 0.000411515 0.000013051 -0.001077892 5 6 0.000411620 -0.000010042 -0.001078358 6 6 0.000272788 0.000033464 -0.000133854 7 6 0.000155114 -0.000108236 0.001177301 8 6 0.000155155 0.000104465 0.001177298 9 1 0.000022344 -0.000002840 -0.000012324 10 1 0.000033140 -0.000003681 -0.000156820 11 1 0.000033146 0.000004145 -0.000156883 12 1 0.000022364 0.000002862 -0.000012412 13 1 0.000025411 -0.000074620 0.000135956 14 1 0.000025463 0.000074155 0.000136124 15 16 -0.000633945 -0.000000037 0.000178742 16 8 0.000843715 0.000002081 -0.001677742 17 8 -0.002391988 0.000001227 -0.000082018 18 1 0.000022326 -0.000044537 0.000149896 19 1 0.000022369 0.000044094 0.000150080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391988 RMS 0.000539347 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006718810 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.19144 # 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 0.712920 -0.711133 -0.294368 2 6 0 0.713317 0.711628 -0.292220 3 6 0 1.904137 1.411163 -0.127399 4 6 0 3.098250 0.696510 0.056417 5 6 0 3.097858 -0.698399 0.054329 6 6 0 1.903346 -1.411827 -0.131638 7 6 0 -0.643661 -1.328592 -0.378381 8 6 0 -0.642921 1.330096 -0.374333 9 1 0 1.911011 2.499394 -0.122663 10 1 0 4.029881 1.240473 0.208519 11 1 0 4.029182 -1.243338 0.204807 12 1 0 1.909610 -2.500071 -0.130170 13 1 0 -0.874714 -1.688135 -1.400411 14 1 0 -0.873785 1.692887 -1.395257 15 16 0 -1.712348 0.000254 0.145694 16 8 0 -2.931852 0.001780 -0.629762 17 8 0 -1.801122 -0.001925 1.588136 18 1 0 -0.732920 2.232180 0.261223 19 1 0 -0.734173 -2.232563 0.254416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422763 0.000000 3 C 2.439471 1.390887 0.000000 4 C 2.791829 2.410328 1.403717 0.000000 5 C 2.410328 2.791829 2.430688 1.394910 0.000000 6 C 1.390887 2.439471 2.822994 2.430688 1.403717 7 C 1.492859 2.451798 3.749737 4.276913 3.818815 8 C 2.451798 1.492859 2.560284 3.818814 4.276911 9 H 3.431091 2.158547 1.088263 2.166102 3.415525 10 H 3.881223 3.395587 2.158880 1.089480 2.156772 11 H 3.395587 3.881223 3.416512 2.156772 1.089480 12 H 2.158547 3.431091 3.911239 3.415525 2.166102 13 H 2.167590 3.083633 4.352956 4.857296 4.344787 14 H 3.083651 2.167592 3.066543 4.344788 4.857314 15 S 2.565473 2.565477 3.891556 4.861543 4.861537 16 O 3.728954 3.728951 5.062166 6.108651 6.108652 17 O 3.219814 3.219829 4.320743 5.180523 5.180506 18 H 3.325993 2.170248 2.789116 4.132565 4.827624 19 H 2.170251 3.326003 4.514776 4.827642 4.132572 6 7 8 9 10 6 C 0.000000 7 C 2.560285 0.000000 8 C 3.749736 2.658691 0.000000 9 H 3.911239 4.609254 2.820136 0.000000 10 H 3.416512 5.365309 4.709865 2.486800 0.000000 11 H 2.158880 4.709867 5.365306 4.312995 2.483813 12 H 1.088263 2.820136 4.609252 4.999471 4.312995 13 H 3.066553 1.107791 3.196291 5.189248 5.934682 14 H 4.352981 3.196299 1.107791 3.166234 5.179065 15 S 3.891546 1.783978 1.783979 4.409813 5.874971 16 O 5.062169 2.658740 2.658734 5.472526 7.120590 17 O 4.320709 2.639498 2.639506 4.792010 6.119435 18 H 4.514757 3.618862 1.107153 2.684985 4.865237 19 H 2.789112 1.107153 3.618865 5.434206 5.895785 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 5.179070 3.166261 0.000000 14 H 5.934704 5.189280 3.381026 0.000000 15 S 5.874963 4.409796 2.437771 2.437770 0.000000 16 O 7.120591 5.472532 2.771557 2.771545 1.445172 17 O 6.119408 4.791956 3.554286 3.554289 1.445173 18 H 5.895763 5.434184 4.260282 1.747743 2.440107 19 H 4.865241 2.684968 1.747743 4.260289 2.440106 16 17 18 19 16 O 0.000000 17 O 2.489505 0.000000 18 H 3.256353 2.809444 0.000000 19 H 3.256356 2.809437 4.464748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4986353 0.6991998 0.6226575 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2918511072 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000272 -0.000001 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973130427024E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142619 -0.000002821 0.000678605 2 6 0.000142579 0.000000618 0.000678711 3 6 0.000256205 -0.000032478 -0.000130801 4 6 0.000381735 0.000012886 -0.001037028 5 6 0.000381819 -0.000009980 -0.001037433 6 6 0.000256323 0.000032704 -0.000131263 7 6 0.000148601 -0.000103794 0.001141142 8 6 0.000148640 0.000100154 0.001141169 9 1 0.000020964 -0.000002780 -0.000012068 10 1 0.000029822 -0.000003656 -0.000150630 11 1 0.000029828 0.000004102 -0.000150683 12 1 0.000020981 0.000002803 -0.000012144 13 1 0.000024241 -0.000071932 0.000133414 14 1 0.000024291 0.000071481 0.000133580 15 16 -0.000596268 -0.000000051 0.000173390 16 8 0.000843062 0.000001998 -0.001605540 17 8 -0.002298879 0.000001173 -0.000102198 18 1 0.000021699 -0.000044776 0.000144800 19 1 0.000021738 0.000044348 0.000144978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002298879 RMS 0.000519013 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007048491 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.43582 # 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 0.714143 -0.711059 -0.287742 2 6 0 0.714540 0.711533 -0.285593 3 6 0 1.906566 1.411038 -0.128705 4 6 0 3.102038 0.696540 0.046268 5 6 0 3.101647 -0.698400 0.044177 6 6 0 1.905776 -1.411700 -0.132949 7 6 0 -0.642121 -1.329549 -0.367147 8 6 0 -0.641381 1.331017 -0.363099 9 1 0 1.913406 2.499278 -0.124092 10 1 0 4.034793 1.240530 0.191204 11 1 0 4.034095 -1.243346 0.187485 12 1 0 1.912007 -2.499952 -0.131607 13 1 0 -0.872242 -1.697261 -1.386604 14 1 0 -0.871307 1.701966 -1.381427 15 16 0 -1.714375 0.000254 0.146274 16 8 0 -2.925904 0.001795 -0.641780 17 8 0 -1.818040 -0.001917 1.587737 18 1 0 -0.730455 2.228517 0.279258 19 1 0 -0.731704 -2.228955 0.272468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422594 0.000000 3 C 2.439357 1.390988 0.000000 4 C 2.791942 2.410499 1.403666 0.000000 5 C 2.410499 2.791942 2.430605 1.394942 0.000000 6 C 1.390988 2.439357 2.822742 2.430605 1.403666 7 C 1.492745 2.452182 3.750131 4.277228 3.818814 8 C 2.452183 1.492745 2.559956 3.818812 4.277226 9 H 3.430930 2.158563 1.088271 2.166041 3.415462 10 H 3.881340 3.395770 2.158880 1.089478 2.156810 11 H 3.395770 3.881340 3.416447 2.156810 1.089478 12 H 2.158563 3.430930 3.910996 3.415462 2.166041 13 H 2.167190 3.087458 4.354953 4.855751 4.340122 14 H 3.087473 2.167191 3.061132 4.340123 4.855766 15 S 2.567496 2.567499 3.895785 4.867510 4.867505 16 O 3.726050 3.726047 5.059839 6.106731 6.106732 17 O 3.229900 3.229912 4.337661 5.202993 5.202978 18 H 3.324073 2.169863 2.790804 4.133914 4.827745 19 H 2.169866 3.324082 4.513420 4.827760 4.133920 6 7 8 9 10 6 C 0.000000 7 C 2.559957 0.000000 8 C 3.750130 2.660569 0.000000 9 H 3.910995 4.609741 2.819378 0.000000 10 H 3.416447 5.365686 4.709781 2.486793 0.000000 11 H 2.158880 4.709782 5.365684 4.312961 2.483879 12 H 1.088271 2.819378 4.609740 4.999236 4.312961 13 H 3.061141 1.107908 3.204891 5.192756 5.932882 14 H 4.354974 3.204898 1.107908 3.157725 5.172611 15 S 3.895776 1.783733 1.783734 4.413503 5.881601 16 O 5.059843 2.657737 2.657732 5.470314 7.118962 17 O 4.337632 2.639500 2.639507 4.807288 6.144072 18 H 4.513404 3.617386 1.107277 2.688123 4.867387 19 H 2.790801 1.107277 3.617389 5.432316 5.896051 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172615 3.157748 0.000000 14 H 5.932901 5.192783 3.399231 0.000000 15 S 5.881594 4.413490 2.437306 2.437305 0.000000 16 O 7.118964 5.470320 2.767504 2.767494 1.445280 17 O 6.144049 4.807242 3.551820 3.551823 1.445187 18 H 5.896032 5.432296 4.266959 1.747847 2.439455 19 H 4.867391 2.688108 1.747847 4.266965 2.439454 16 17 18 19 16 O 0.000000 17 O 2.489603 0.000000 18 H 3.259846 2.805315 0.000000 19 H 3.259848 2.805309 4.457478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004673 0.6978899 0.6213867 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2175941738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000265 -0.000001 0.000302 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975765713944E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000136850 -0.000003240 0.000649933 2 6 0.000136818 0.000001137 0.000650026 3 6 0.000240379 -0.000031730 -0.000128128 4 6 0.000353315 0.000012744 -0.000996933 5 6 0.000353386 -0.000009939 -0.000997290 6 6 0.000240477 0.000031961 -0.000128514 7 6 0.000142188 -0.000099369 0.001105106 8 6 0.000142228 0.000095856 0.001105159 9 1 0.000019638 -0.000002720 -0.000011798 10 1 0.000026668 -0.000003631 -0.000144577 11 1 0.000026672 0.000004061 -0.000144621 12 1 0.000019652 0.000002743 -0.000011862 13 1 0.000023122 -0.000069217 0.000130835 14 1 0.000023169 0.000068779 0.000130999 15 16 -0.000560158 -0.000000059 0.000167969 16 8 0.000840695 0.000001915 -0.001534797 17 8 -0.002207271 0.000001124 -0.000121049 18 1 0.000021065 -0.000044972 0.000139685 19 1 0.000021104 0.000044557 0.000139857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207271 RMS 0.000499083 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007401203 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.68020 # 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 0.715358 -0.710986 -0.281146 2 6 0 0.715754 0.711439 -0.278996 3 6 0 1.908931 1.410916 -0.130034 4 6 0 3.105689 0.696571 0.036130 5 6 0 3.105298 -0.698403 0.034036 6 6 0 1.908142 -1.411575 -0.134282 7 6 0 -0.640586 -1.330497 -0.355842 8 6 0 -0.639845 1.331929 -0.351794 9 1 0 1.915735 2.499164 -0.125542 10 1 0 4.039506 1.240587 0.173930 11 1 0 4.038810 -1.243353 0.170205 12 1 0 1.914338 -2.499835 -0.133066 13 1 0 -0.869817 -1.706447 -1.372617 14 1 0 -0.868875 1.711104 -1.367415 15 16 0 -1.716342 0.000254 0.146856 16 8 0 -2.919747 0.001811 -0.653736 17 8 0 -1.834924 -0.001909 1.587186 18 1 0 -0.727974 2.224729 0.297418 19 1 0 -0.729220 -2.225223 0.290645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422427 0.000000 3 C 2.439246 1.391089 0.000000 4 C 2.792054 2.410667 1.403613 0.000000 5 C 2.410667 2.792054 2.430522 1.394975 0.000000 6 C 1.391089 2.439246 2.822494 2.430522 1.403613 7 C 1.492634 2.452563 3.750516 4.277525 3.818795 8 C 2.452564 1.492634 2.559624 3.818794 4.277524 9 H 3.430770 2.158579 1.088279 2.165980 3.415400 10 H 3.881456 3.395949 2.158879 1.089476 2.156848 11 H 3.395949 3.881456 3.416383 2.156848 1.089476 12 H 2.158579 3.430770 3.910756 3.415400 2.165980 13 H 2.166801 3.091313 4.356994 4.854246 4.335477 14 H 3.091326 2.166803 3.055721 4.335479 4.854260 15 S 2.569477 2.569480 3.899902 4.873305 4.873301 16 O 3.723022 3.723019 5.057269 6.104465 6.104466 17 O 3.239968 3.239978 4.354465 5.225256 5.225244 18 H 3.322103 2.169482 2.792539 4.135277 4.827841 19 H 2.169484 3.322111 4.512018 4.827854 4.135282 6 7 8 9 10 6 C 0.000000 7 C 2.559624 0.000000 8 C 3.750515 2.662429 0.000000 9 H 3.910756 4.610219 2.818620 0.000000 10 H 3.416383 5.366041 4.709677 2.486786 0.000000 11 H 2.158879 4.709678 5.366039 4.312928 2.483942 12 H 1.088279 2.818620 4.610218 4.999005 4.312928 13 H 3.055728 1.108023 3.213518 5.196312 5.931127 14 H 4.357013 3.213523 1.108023 3.149181 5.166172 15 S 3.899895 1.783495 1.783496 4.417096 5.888035 16 O 5.057272 2.656758 2.656754 5.467875 7.116938 17 O 4.354440 2.639498 2.639503 4.822473 6.168470 18 H 4.512004 3.615802 1.107400 2.691358 4.869564 19 H 2.792537 1.107400 3.615805 5.430362 5.896288 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166176 3.149201 0.000000 14 H 5.931143 5.196336 3.417555 0.000000 15 S 5.888029 4.417085 2.436849 2.436848 0.000000 16 O 7.116940 5.467880 2.763539 2.763530 1.445384 17 O 6.168450 4.822434 3.549269 3.549272 1.445204 18 H 5.896271 5.430345 4.273556 1.747951 2.438818 19 H 4.869567 2.691345 1.747951 4.273562 2.438817 16 17 18 19 16 O 0.000000 17 O 2.489696 0.000000 18 H 3.263423 2.801206 0.000000 19 H 3.263425 2.801201 4.449957 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5022227 0.6966191 0.6201540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1454444197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000259 -0.000001 0.000309 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978300721553E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 0.000131152 -0.000003663 0.000622016 2 6 0.000131126 0.000001655 0.000622099 3 6 0.000225131 -0.000030996 -0.000125308 4 6 0.000326244 0.000012596 -0.000957612 5 6 0.000326301 -0.000009892 -0.000957921 6 6 0.000225213 0.000031231 -0.000125629 7 6 0.000135888 -0.000094968 0.001069220 8 6 0.000135925 0.000091580 0.001069295 9 1 0.000018363 -0.000002662 -0.000011515 10 1 0.000023678 -0.000003608 -0.000138656 11 1 0.000023681 0.000004020 -0.000138693 12 1 0.000018374 0.000002685 -0.000011569 13 1 0.000022052 -0.000066478 0.000128221 14 1 0.000022096 0.000066053 0.000128382 15 16 -0.000525614 -0.000000066 0.000162493 16 8 0.000836697 0.000001833 -0.001465523 17 8 -0.002117197 0.000001078 -0.000138576 18 1 0.000020428 -0.000045121 0.000134555 19 1 0.000020464 0.000044721 0.000134721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117197 RMS 0.000479556 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007778289 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 13.92458 # 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 0.716562 -0.710915 -0.274581 2 6 0 0.716959 0.711347 -0.272430 3 6 0 1.911231 1.410795 -0.131385 4 6 0 3.109202 0.696602 0.026003 5 6 0 3.108812 -0.698405 0.023906 6 6 0 1.910442 -1.411452 -0.135637 7 6 0 -0.639055 -1.331435 -0.344468 8 6 0 -0.638314 1.332831 -0.340419 9 1 0 1.917998 2.499052 -0.127014 10 1 0 4.044024 1.240642 0.156698 11 1 0 4.043329 -1.243359 0.152967 12 1 0 1.916602 -2.499721 -0.134544 13 1 0 -0.867437 -1.715688 -1.358449 14 1 0 -0.866488 1.720298 -1.353223 15 16 0 -1.718250 0.000253 0.147441 16 8 0 -2.913383 0.001826 -0.665626 17 8 0 -1.851771 -0.001901 1.586482 18 1 0 -0.725478 2.220815 0.315699 19 1 0 -0.726720 -2.221364 0.308942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422263 0.000000 3 C 2.439137 1.391189 0.000000 4 C 2.792164 2.410832 1.403560 0.000000 5 C 2.410832 2.792164 2.430441 1.395008 0.000000 6 C 1.391189 2.439137 2.822250 2.430441 1.403560 7 C 1.492524 2.452941 3.750891 4.277805 3.818761 8 C 2.452941 1.492524 2.559287 3.818760 4.277803 9 H 3.430614 2.158595 1.088287 2.165920 3.415340 10 H 3.881569 3.396125 2.158877 1.089474 2.156886 11 H 3.396125 3.881568 3.416319 2.156886 1.089474 12 H 2.158595 3.430614 3.910521 3.415340 2.165920 13 H 2.166424 3.095197 4.359080 4.852783 4.330857 14 H 3.095208 2.166425 3.050312 4.330858 4.852795 15 S 2.571415 2.571417 3.903909 4.878929 4.878926 16 O 3.719869 3.719866 5.054454 6.101852 6.101854 17 O 3.250014 3.250023 4.371150 5.247309 5.247299 18 H 3.320082 2.169104 2.794324 4.136656 4.827915 19 H 2.169106 3.320089 4.510571 4.827927 4.136660 6 7 8 9 10 6 C 0.000000 7 C 2.559287 0.000000 8 C 3.750891 2.664268 0.000000 9 H 3.910521 4.610687 2.817861 0.000000 10 H 3.416318 5.366374 4.709555 2.486780 0.000000 11 H 2.158877 4.709556 5.366373 4.312895 2.484004 12 H 1.088287 2.817861 4.610686 4.998779 4.312895 13 H 3.050318 1.108136 3.222165 5.199915 5.929418 14 H 4.359096 3.222170 1.108136 3.140607 5.159754 15 S 3.903903 1.783264 1.783264 4.420591 5.894273 16 O 5.054457 2.655804 2.655800 5.465207 7.114520 17 O 4.371130 2.639490 2.639495 4.837560 6.192624 18 H 4.510559 3.614106 1.107522 2.694694 4.871772 19 H 2.794322 1.107522 3.614109 5.428344 5.896496 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.159756 3.140624 0.000000 14 H 5.929432 5.199935 3.435990 0.000000 15 S 5.894268 4.420581 2.436400 2.436399 0.000000 16 O 7.114522 5.465212 2.759666 2.759658 1.445484 17 O 6.192607 4.837527 3.546632 3.546634 1.445224 18 H 5.896482 5.428329 4.280068 1.748056 2.438196 19 H 4.871774 2.694683 1.748057 4.280072 2.438196 16 17 18 19 16 O 0.000000 17 O 2.489785 0.000000 18 H 3.267085 2.797122 0.000000 19 H 3.267086 2.797117 4.442184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5039033 0.6953871 0.6189592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0754041098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000253 -0.000001 0.000316 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980737358819E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125534 -0.000004088 0.000594840 2 6 0.000125510 0.000002173 0.000594915 3 6 0.000210457 -0.000030277 -0.000122356 4 6 0.000300484 0.000012440 -0.000919059 5 6 0.000300529 -0.000009834 -0.000919328 6 6 0.000210525 0.000030515 -0.000122618 7 6 0.000129698 -0.000090602 0.001033504 8 6 0.000129737 0.000087339 0.001033595 9 1 0.000017137 -0.000002604 -0.000011219 10 1 0.000020846 -0.000003585 -0.000132867 11 1 0.000020848 0.000003980 -0.000132897 12 1 0.000017146 0.000002628 -0.000011265 13 1 0.000021029 -0.000063720 0.000125574 14 1 0.000021071 0.000063307 0.000125732 15 16 -0.000492600 -0.000000075 0.000156980 16 8 0.000831128 0.000001753 -0.001397731 17 8 -0.002028689 0.000001036 -0.000154791 18 1 0.000019787 -0.000045225 0.000129414 19 1 0.000019822 0.000044838 0.000129576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002028689 RMS 0.000460428 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008181848 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 14.16896 # 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 0.717757 -0.710844 -0.268045 2 6 0 0.718153 0.711255 -0.265894 3 6 0 1.913464 1.410677 -0.132756 4 6 0 3.112578 0.696633 0.015887 5 6 0 3.112189 -0.698408 0.013787 6 6 0 1.912677 -1.411331 -0.137011 7 6 0 -0.637530 -1.332361 -0.333027 8 6 0 -0.636788 1.333720 -0.328976 9 1 0 1.920193 2.498943 -0.128506 10 1 0 4.048346 1.240697 0.139507 11 1 0 4.047651 -1.243364 0.135771 12 1 0 1.918798 -2.499608 -0.136043 13 1 0 -0.865101 -1.724980 -1.344101 14 1 0 -0.864147 1.729542 -1.338850 15 16 0 -1.720100 0.000253 0.148027 16 8 0 -2.906813 0.001841 -0.677449 17 8 0 -1.868577 -0.001893 1.585625 18 1 0 -0.722967 2.216771 0.334096 19 1 0 -0.724206 -2.217376 0.327355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422100 0.000000 3 C 2.439031 1.391290 0.000000 4 C 2.792271 2.410993 1.403506 0.000000 5 C 2.410993 2.792271 2.430361 1.395042 0.000000 6 C 1.391290 2.439031 2.822012 2.430361 1.403506 7 C 1.492417 2.453313 3.751258 4.278068 3.818712 8 C 2.453313 1.492417 2.558947 3.818711 4.278067 9 H 3.430459 2.158612 1.088295 2.165861 3.415282 10 H 3.881679 3.396298 2.158874 1.089471 2.156924 11 H 3.396298 3.881679 3.416255 2.156924 1.089471 12 H 2.158612 3.430459 3.910290 3.415282 2.165861 13 H 2.166059 3.099107 4.361208 4.851362 4.326262 14 H 3.099117 2.166060 3.044907 4.326263 4.851372 15 S 2.573309 2.573311 3.907803 4.884381 4.884379 16 O 3.716589 3.716588 5.051394 6.098895 6.098896 17 O 3.260035 3.260042 4.387713 5.269148 5.269140 18 H 3.318009 2.168731 2.796160 4.138053 4.827969 19 H 2.168732 3.318015 4.509078 4.827979 4.138057 6 7 8 9 10 6 C 0.000000 7 C 2.558948 0.000000 8 C 3.751257 2.666084 0.000000 9 H 3.910290 4.611145 2.817105 0.000000 10 H 3.416255 5.366688 4.709417 2.486774 0.000000 11 H 2.158874 4.709417 5.366687 4.312862 2.484064 12 H 1.088295 2.817105 4.611144 4.998557 4.312862 13 H 3.044913 1.108247 3.230829 5.203562 5.927756 14 H 4.361221 3.230833 1.108247 3.132005 5.153357 15 S 3.907798 1.783039 1.783040 4.423986 5.900316 16 O 5.051397 2.654876 2.654873 5.462311 7.111709 17 O 4.387696 2.639478 2.639482 4.852546 6.216531 18 H 4.509067 3.612296 1.107642 2.698132 4.874014 19 H 2.796158 1.107642 3.612299 5.426262 5.896678 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.153359 3.132020 0.000000 14 H 5.927768 5.203579 3.454527 0.000000 15 S 5.900312 4.423978 2.435960 2.435959 0.000000 16 O 7.111711 5.462316 2.755889 2.755883 1.445580 17 O 6.216517 4.852518 3.543909 3.543910 1.445246 18 H 5.896666 5.426250 4.286485 1.748162 2.437590 19 H 4.874016 2.698122 1.748162 4.286489 2.437590 16 17 18 19 16 O 0.000000 17 O 2.489869 0.000000 18 H 3.270829 2.793066 0.000000 19 H 3.270830 2.793062 4.434152 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5055108 0.6941939 0.6178022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0074751812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000246 -0.000001 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.983077518829E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 0.000119998 -0.000004511 0.000568394 2 6 0.000119981 0.000002686 0.000568461 3 6 0.000196358 -0.000029574 -0.000119283 4 6 0.000275996 0.000012282 -0.000881270 5 6 0.000276033 -0.000009775 -0.000881505 6 6 0.000196414 0.000029813 -0.000119494 7 6 0.000123625 -0.000086279 0.000997978 8 6 0.000123663 0.000083137 0.000998082 9 1 0.000015962 -0.000002548 -0.000010914 10 1 0.000018167 -0.000003561 -0.000127209 11 1 0.000018169 0.000003941 -0.000127232 12 1 0.000015969 0.000002572 -0.000010951 13 1 0.000020054 -0.000060945 0.000122895 14 1 0.000020093 0.000060546 0.000123049 15 16 -0.000461074 -0.000000080 0.000151442 16 8 0.000824045 0.000001674 -0.001331432 17 8 -0.001941773 0.000000998 -0.000169705 18 1 0.000019144 -0.000045280 0.000124269 19 1 0.000019178 0.000044907 0.000124426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941773 RMS 0.000441694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008611094 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 14.41334 # 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 0.718940 -0.710774 -0.261539 2 6 0 0.719336 0.711165 -0.259387 3 6 0 1.915632 1.410562 -0.134148 4 6 0 3.115817 0.696665 0.005783 5 6 0 3.115428 -0.698410 0.003681 6 6 0 1.914845 -1.411213 -0.138406 7 6 0 -0.636010 -1.333274 -0.321519 8 6 0 -0.635268 1.334597 -0.317468 9 1 0 1.922320 2.498836 -0.130018 10 1 0 4.052473 1.240751 0.122358 11 1 0 4.051779 -1.243368 0.118618 12 1 0 1.920926 -2.499498 -0.137560 13 1 0 -0.862810 -1.734320 -1.329574 14 1 0 -0.861850 1.738834 -1.324297 15 16 0 -1.721890 0.000253 0.148615 16 8 0 -2.900037 0.001856 -0.689201 17 8 0 -1.885340 -0.001885 1.584612 18 1 0 -0.720443 2.212596 0.352604 19 1 0 -0.721679 -2.213258 0.345879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421940 0.000000 3 C 2.438927 1.391390 0.000000 4 C 2.792376 2.411151 1.403451 0.000000 5 C 2.411151 2.792376 2.430282 1.395077 0.000000 6 C 1.391390 2.438927 2.821778 2.430282 1.403451 7 C 1.492311 2.453681 3.751615 4.278315 3.818651 8 C 2.453681 1.492311 2.558606 3.818650 4.278315 9 H 3.430308 2.158628 1.088302 2.165802 3.415225 10 H 3.881787 3.396468 2.158870 1.089469 2.156962 11 H 3.396468 3.881787 3.416191 2.156962 1.089469 12 H 2.158628 3.430308 3.910065 3.415225 2.165802 13 H 2.165705 3.103043 4.363377 4.849983 4.321696 14 H 3.103051 2.165706 3.039509 4.321697 4.849992 15 S 2.575157 2.575159 3.911584 4.889662 4.889660 16 O 3.713183 3.713181 5.048089 6.095594 6.095595 17 O 3.270026 3.270032 4.404149 5.290770 5.290763 18 H 3.315884 2.168362 2.798049 4.139472 4.828003 19 H 2.168363 3.315889 4.507539 4.828011 4.139475 6 7 8 9 10 6 C 0.000000 7 C 2.558606 0.000000 8 C 3.751615 2.667874 0.000000 9 H 3.910065 4.611592 2.816353 0.000000 10 H 3.416191 5.366982 4.709264 2.486770 0.000000 11 H 2.158871 4.709264 5.366981 4.312831 2.484122 12 H 1.088302 2.816353 4.611592 4.998339 4.312831 13 H 3.039514 1.108355 3.239504 5.207253 5.926142 14 H 4.363389 3.239508 1.108355 3.123380 5.146986 15 S 3.911580 1.782822 1.782822 4.427281 5.906165 16 O 5.048091 2.653974 2.653971 5.459186 7.108508 17 O 4.404135 2.639461 2.639465 4.867426 6.240189 18 H 4.507530 3.610369 1.107760 2.701676 4.876292 19 H 2.798047 1.107760 3.610371 5.424116 5.896835 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.146988 3.123393 0.000000 14 H 5.926152 5.207268 3.473158 0.000000 15 S 5.906162 4.427274 2.435529 2.435529 0.000000 16 O 7.108509 5.459191 2.752213 2.752207 1.445672 17 O 6.240177 4.867403 3.541098 3.541100 1.445272 18 H 5.896825 5.424105 4.292800 1.748268 2.437000 19 H 4.876294 2.701668 1.748269 4.292804 2.437000 16 17 18 19 16 O 0.000000 17 O 2.489950 0.000000 18 H 3.274654 2.789042 0.000000 19 H 3.274655 2.789039 4.425859 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5070470 0.6930394 0.6166827 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9416617456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000240 -0.000001 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985323076107E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 0.000114557 -0.000004923 0.000542673 2 6 0.000114542 0.000003185 0.000542732 3 6 0.000182820 -0.000028887 -0.000116105 4 6 0.000252750 0.000012112 -0.000844250 5 6 0.000252778 -0.000009702 -0.000844453 6 6 0.000182866 0.000029127 -0.000116271 7 6 0.000117694 -0.000082052 0.000962656 8 6 0.000117731 0.000079029 0.000962772 9 1 0.000014839 -0.000002491 -0.000010597 10 1 0.000015639 -0.000003539 -0.000121678 11 1 0.000015640 0.000003903 -0.000121695 12 1 0.000014845 0.000002514 -0.000010628 13 1 0.000019122 -0.000058149 0.000120158 14 1 0.000019159 0.000057760 0.000120308 15 16 -0.000431007 -0.000000084 0.000145880 16 8 0.000815488 0.000001594 -0.001266652 17 8 -0.001856486 0.000000962 -0.000183274 18 1 0.000018496 -0.000045285 0.000119135 19 1 0.000018529 0.000044927 0.000119289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856486 RMS 0.000423354 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009065328 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 14.65772 # 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 0.720111 -0.710705 -0.255061 2 6 0 0.720507 0.711076 -0.252910 3 6 0 1.917732 1.410449 -0.135560 4 6 0 3.118920 0.696696 -0.004310 5 6 0 3.118531 -0.698413 -0.006413 6 6 0 1.916946 -1.411097 -0.139820 7 6 0 -0.634496 -1.334173 -0.309946 8 6 0 -0.633753 1.335460 -0.305894 9 1 0 1.924378 2.498731 -0.131548 10 1 0 4.056407 1.240804 0.105251 11 1 0 4.055714 -1.243371 0.101507 12 1 0 1.922986 -2.499390 -0.139095 13 1 0 -0.860562 -1.743701 -1.314868 14 1 0 -0.859596 1.748167 -1.309564 15 16 0 -1.723620 0.000253 0.149203 16 8 0 -2.893055 0.001871 -0.700881 17 8 0 -1.902056 -0.001878 1.583444 18 1 0 -0.717907 2.208289 0.371217 19 1 0 -0.719139 -2.209008 0.364509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421783 0.000000 3 C 2.438826 1.391489 0.000000 4 C 2.792479 2.411305 1.403397 0.000000 5 C 2.411305 2.792479 2.430205 1.395111 0.000000 6 C 1.391489 2.438826 2.821549 2.430205 1.403397 7 C 1.492208 2.454043 3.751963 4.278548 3.818577 8 C 2.454043 1.492208 2.558264 3.818577 4.278547 9 H 3.430160 2.158645 1.088310 2.165744 3.415171 10 H 3.881892 3.396634 2.158866 1.089467 2.156999 11 H 3.396634 3.881892 3.416128 2.156999 1.089467 12 H 2.158645 3.430160 3.909844 3.415171 2.165744 13 H 2.165364 3.107002 4.365587 4.848647 4.317159 14 H 3.107009 2.165364 3.034121 4.317160 4.848654 15 S 2.576958 2.576960 3.915251 4.894772 4.894771 16 O 3.709648 3.709647 5.044537 6.091949 6.091950 17 O 3.279984 3.279989 4.420454 5.312171 5.312165 18 H 3.313706 2.167998 2.799993 4.140914 4.828020 19 H 2.167999 3.313710 4.505955 4.828027 4.140917 6 7 8 9 10 6 C 0.000000 7 C 2.558264 0.000000 8 C 3.751963 2.669637 0.000000 9 H 3.909844 4.612030 2.815605 0.000000 10 H 3.416128 5.367259 4.709098 2.486766 0.000000 11 H 2.158866 4.709099 5.367258 4.312800 2.484178 12 H 1.088310 2.815605 4.612029 4.998127 4.312799 13 H 3.034125 1.108461 3.248185 5.210985 5.924576 14 H 4.365596 3.248188 1.108461 3.114736 5.140643 15 S 3.915248 1.782611 1.782611 4.430475 5.911820 16 O 5.044539 2.653099 2.653097 5.455833 7.104916 17 O 4.420442 2.639441 2.639443 4.882196 6.263593 18 H 4.505947 3.608320 1.107877 2.705328 4.878611 19 H 2.799992 1.107877 3.608322 5.421906 5.896971 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140644 3.114747 0.000000 14 H 5.924584 5.210998 3.491872 0.000000 15 S 5.911817 4.430470 2.435107 2.435107 0.000000 16 O 7.104918 5.455837 2.748641 2.748636 1.445761 17 O 6.263583 4.882177 3.538201 3.538202 1.445299 18 H 5.896962 5.421897 4.299006 1.748375 2.436426 19 H 4.878612 2.705321 1.748375 4.299010 2.436426 16 17 18 19 16 O 0.000000 17 O 2.490027 0.000000 18 H 3.278558 2.785056 0.000000 19 H 3.278559 2.785053 4.417302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5085133 0.6919233 0.6156006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8779601953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000234 -0.000001 0.000336 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987475882624E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000109221 -0.000005351 0.000517648 2 6 0.000109210 0.000003696 0.000517702 3 6 0.000169846 -0.000028219 -0.000112821 4 6 0.000230711 0.000011945 -0.000807984 5 6 0.000230733 -0.000009631 -0.000808157 6 6 0.000169885 0.000028458 -0.000112947 7 6 0.000111850 -0.000077835 0.000927559 8 6 0.000111886 0.000074928 0.000927683 9 1 0.000013762 -0.000002439 -0.000010275 10 1 0.000013253 -0.000003516 -0.000116276 11 1 0.000013253 0.000003865 -0.000116289 12 1 0.000013767 0.000002462 -0.000010299 13 1 0.000018235 -0.000055355 0.000117415 14 1 0.000018268 0.000054978 0.000117560 15 16 -0.000402351 -0.000000087 0.000140343 16 8 0.000805551 0.000001516 -0.001203361 17 8 -0.001772811 0.000000930 -0.000195640 18 1 0.000017850 -0.000045239 0.000113994 19 1 0.000017882 0.000044895 0.000114144 ------------------------------------------------------------------- Cartesian Forces: Max 0.001772811 RMS 0.000405398 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009560780 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 14.90210 # 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 0.721270 -0.710638 -0.248612 2 6 0 0.721665 0.710988 -0.246460 3 6 0 1.919764 1.410339 -0.136990 4 6 0 3.121886 0.696728 -0.014389 5 6 0 3.121497 -0.698416 -0.016495 6 6 0 1.918978 -1.410984 -0.141253 7 6 0 -0.632988 -1.335057 -0.298311 8 6 0 -0.632246 1.336308 -0.294257 9 1 0 1.926367 2.498629 -0.133096 10 1 0 4.060149 1.240856 0.088186 11 1 0 4.059457 -1.243374 0.084439 12 1 0 1.924975 -2.499284 -0.140647 13 1 0 -0.858357 -1.753120 -1.299983 14 1 0 -0.857385 1.757538 -1.294654 15 16 0 -1.725292 0.000252 0.149792 16 8 0 -2.885870 0.001885 -0.712487 17 8 0 -1.918722 -0.001870 1.582118 18 1 0 -0.715360 2.203847 0.389931 19 1 0 -0.716589 -2.204624 0.383238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421628 0.000000 3 C 2.438727 1.391587 0.000000 4 C 2.792579 2.411456 1.403342 0.000000 5 C 2.411456 2.792579 2.430130 1.395146 0.000000 6 C 1.391587 2.438727 2.821326 2.430130 1.403342 7 C 1.492107 2.454400 3.752302 4.278767 3.818493 8 C 2.454400 1.492107 2.557922 3.818493 4.278766 9 H 3.430015 2.158661 1.088317 2.165687 3.415118 10 H 3.881994 3.396796 2.158861 1.089466 2.157036 11 H 3.396796 3.881994 3.416066 2.157036 1.089466 12 H 2.158661 3.430015 3.909628 3.415118 2.165687 13 H 2.165034 3.110982 4.367835 4.847354 4.312654 14 H 3.110988 2.165035 3.028743 4.312654 4.847360 15 S 2.578712 2.578713 3.918803 4.899711 4.899710 16 O 3.705985 3.705984 5.040739 6.087961 6.087962 17 O 3.289906 3.289910 4.436625 5.333348 5.333343 18 H 3.311475 2.167640 2.801995 4.142383 4.828021 19 H 2.167640 3.311478 4.504326 4.828027 4.142385 6 7 8 9 10 6 C 0.000000 7 C 2.557922 0.000000 8 C 3.752301 2.671369 0.000000 9 H 3.909628 4.612456 2.814864 0.000000 10 H 3.416066 5.367518 4.708922 2.486762 0.000000 11 H 2.158861 4.708922 5.367517 4.312769 2.484232 12 H 1.088317 2.814864 4.612455 4.997919 4.312769 13 H 3.028746 1.108564 3.256867 5.214757 5.923058 14 H 4.367843 3.256869 1.108564 3.106076 5.134331 15 S 3.918801 1.782407 1.782408 4.433568 5.917282 16 O 5.040741 2.652250 2.652248 5.452251 7.100937 17 O 4.436615 2.639415 2.639418 4.896852 6.286740 18 H 4.504319 3.606149 1.107991 2.709091 4.880972 19 H 2.801994 1.107991 3.606150 5.419632 5.897085 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134332 3.106085 0.000000 14 H 5.923065 5.214767 3.510662 0.000000 15 S 5.917280 4.433564 2.434695 2.434695 0.000000 16 O 7.100938 5.452255 2.745178 2.745174 1.445845 17 O 6.286732 4.896836 3.535217 3.535218 1.445329 18 H 5.897078 5.419624 4.305096 1.748482 2.435870 19 H 4.880973 2.709085 1.748482 4.305098 2.435869 16 17 18 19 16 O 0.000000 17 O 2.490100 0.000000 18 H 3.282541 2.781111 0.000000 19 H 3.282541 2.781109 4.408477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5099117 0.6908456 0.6145558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8163741226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000228 -0.000001 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989537758151E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 0.000103990 -0.000005769 0.000493311 2 6 0.000103982 0.000004195 0.000493359 3 6 0.000157425 -0.000027569 -0.000109445 4 6 0.000209842 0.000011773 -0.000772467 5 6 0.000209858 -0.000009554 -0.000772618 6 6 0.000157457 0.000027806 -0.000109536 7 6 0.000106138 -0.000073690 0.000892699 8 6 0.000106171 0.000070899 0.000892829 9 1 0.000012733 -0.000002387 -0.000009945 10 1 0.000011005 -0.000003495 -0.000110999 11 1 0.000011006 0.000003828 -0.000111008 12 1 0.000012737 0.000002410 -0.000009964 13 1 0.000017389 -0.000052555 0.000114644 14 1 0.000017421 0.000052189 0.000114783 15 16 -0.000375070 -0.000000090 0.000134825 16 8 0.000794259 0.000001439 -0.001141576 17 8 -0.001690780 0.000000899 -0.000206758 18 1 0.000017203 -0.000045142 0.000108861 19 1 0.000017233 0.000044813 0.000109009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690780 RMS 0.000387822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010093278 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 15.14648 # 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 0.722414 -0.710573 -0.242190 2 6 0 0.722810 0.710902 -0.240038 3 6 0 1.921727 1.410232 -0.138439 4 6 0 3.124715 0.696760 -0.024457 5 6 0 3.124327 -0.698420 -0.026564 6 6 0 1.920941 -1.410873 -0.142703 7 6 0 -0.631488 -1.335926 -0.286614 8 6 0 -0.630744 1.337140 -0.282559 9 1 0 1.928287 2.498529 -0.134661 10 1 0 4.063700 1.240907 0.071163 11 1 0 4.063008 -1.243375 0.067413 12 1 0 1.926895 -2.499181 -0.142215 13 1 0 -0.856195 -1.762572 -1.284921 14 1 0 -0.855216 1.766941 -1.279565 15 16 0 -1.726905 0.000252 0.150382 16 8 0 -2.878481 0.001900 -0.724015 17 8 0 -1.935334 -0.001862 1.580634 18 1 0 -0.712802 2.199270 0.408739 19 1 0 -0.714028 -2.200105 0.402062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421477 0.000000 3 C 2.438632 1.391685 0.000000 4 C 2.792677 2.411602 1.403287 0.000000 5 C 2.411602 2.792677 2.430056 1.395181 0.000000 6 C 1.391684 2.438632 2.821108 2.430056 1.403287 7 C 1.492009 2.454749 3.752631 4.278972 3.818401 8 C 2.454749 1.492009 2.557581 3.818400 4.278971 9 H 3.429873 2.158678 1.088324 2.165631 3.415067 10 H 3.882094 3.396955 2.158855 1.089464 2.157072 11 H 3.396955 3.882094 3.416005 2.157072 1.089464 12 H 2.158678 3.429873 3.909418 3.415067 2.165631 13 H 2.164717 3.114982 4.370120 4.846105 4.308183 14 H 3.114986 2.164717 3.023379 4.308183 4.846110 15 S 2.580416 2.580417 3.922241 4.904479 4.904478 16 O 3.702191 3.702190 5.036694 6.083632 6.083633 17 O 3.299786 3.299790 4.452656 5.354297 5.354293 18 H 3.309190 2.167287 2.804055 4.143879 4.828007 19 H 2.167287 3.309193 4.502652 4.828012 4.143881 6 7 8 9 10 6 C 0.000000 7 C 2.557581 0.000000 8 C 3.752631 2.673069 0.000000 9 H 3.909418 4.612871 2.814132 0.000000 10 H 3.416005 5.367761 4.708736 2.486759 0.000000 11 H 2.158855 4.708736 5.367761 4.312739 2.484285 12 H 1.088324 2.814132 4.612871 4.997716 4.312739 13 H 3.023382 1.108665 3.265543 5.218565 5.921589 14 H 4.370127 3.265545 1.108665 3.097405 5.128052 15 S 3.922239 1.782211 1.782211 4.436560 5.922551 16 O 5.036696 2.651429 2.651427 5.448441 7.096571 17 O 4.452648 2.639386 2.639388 4.911391 6.309627 18 H 4.502647 3.603850 1.108104 2.712967 4.883379 19 H 2.804054 1.108104 3.603851 5.417293 5.897181 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128054 3.097412 0.000000 14 H 5.921595 5.218573 3.529517 0.000000 15 S 5.922549 4.436557 2.434292 2.434292 0.000000 16 O 7.096573 5.448444 2.741828 2.741825 1.445925 17 O 6.309621 4.911378 3.532146 3.532147 1.445362 18 H 5.897175 5.417287 4.311060 1.748588 2.435330 19 H 4.883380 2.712962 1.748588 4.311062 2.435330 16 17 18 19 16 O 0.000000 17 O 2.490170 0.000000 18 H 3.286598 2.777212 0.000000 19 H 3.286599 2.777210 4.399380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5112437 0.6898062 0.6135481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7569041372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000221 -0.000001 0.000349 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991510511627E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 0.000098876 -0.000006183 0.000469649 2 6 0.000098869 0.000004688 0.000469691 3 6 0.000145546 -0.000026936 -0.000105986 4 6 0.000190112 0.000011596 -0.000737697 5 6 0.000190124 -0.000009471 -0.000737824 6 6 0.000145574 0.000027172 -0.000106049 7 6 0.000100549 -0.000069621 0.000858088 8 6 0.000100582 0.000066943 0.000858221 9 1 0.000011751 -0.000002337 -0.000009609 10 1 0.000008892 -0.000003474 -0.000105846 11 1 0.000008893 0.000003792 -0.000105852 12 1 0.000011754 0.000002359 -0.000009624 13 1 0.000016585 -0.000049754 0.000111843 14 1 0.000016615 0.000049398 0.000111977 15 16 -0.000349141 -0.000000090 0.000129342 16 8 0.000781676 0.000001362 -0.001081292 17 8 -0.001610396 0.000000871 -0.000216660 18 1 0.000016555 -0.000044993 0.000103741 19 1 0.000016584 0.000044679 0.000103886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001610396 RMS 0.000370620 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010666652 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 15.39086 # 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 0.723545 -0.710509 -0.235796 2 6 0 0.723940 0.710818 -0.233644 3 6 0 1.923620 1.410127 -0.139905 4 6 0 3.127409 0.696792 -0.034511 5 6 0 3.127021 -0.698423 -0.036619 6 6 0 1.922836 -1.410766 -0.144171 7 6 0 -0.629994 -1.336776 -0.274858 8 6 0 -0.629250 1.337954 -0.270801 9 1 0 1.930136 2.498433 -0.136242 10 1 0 4.067061 1.240957 0.054182 11 1 0 4.066370 -1.243376 0.050429 12 1 0 1.928745 -2.499081 -0.143799 13 1 0 -0.854073 -1.772052 -1.269683 14 1 0 -0.853089 1.776372 -1.264300 15 16 0 -1.728458 0.000251 0.150971 16 8 0 -2.870890 0.001915 -0.735464 17 8 0 -1.951891 -0.001854 1.578992 18 1 0 -0.710235 2.194556 0.427636 19 1 0 -0.711458 -2.195449 0.420975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421328 0.000000 3 C 2.438539 1.391780 0.000000 4 C 2.792772 2.411745 1.403233 0.000000 5 C 2.411745 2.792772 2.429984 1.395216 0.000000 6 C 1.391780 2.438539 2.820897 2.429984 1.403233 7 C 1.491913 2.455092 3.752950 4.279164 3.818300 8 C 2.455092 1.491913 2.557243 3.818300 4.279164 9 H 3.429734 2.158694 1.088331 2.165577 3.415017 10 H 3.882191 3.397109 2.158849 1.089462 2.157107 11 H 3.397109 3.882191 3.415945 2.157107 1.089462 12 H 2.158694 3.429734 3.909213 3.415017 2.165577 13 H 2.164412 3.118998 4.372442 4.844899 4.303747 14 H 3.119002 2.164412 3.018032 4.303748 4.844903 15 S 2.582071 2.582071 3.925562 4.909075 4.909075 16 O 3.698267 3.698266 5.032403 6.078962 6.078963 17 O 3.309623 3.309626 4.468544 5.375015 5.375012 18 H 3.306852 2.166940 2.806177 4.145406 4.827980 19 H 2.166941 3.306854 4.500934 4.827984 4.145408 6 7 8 9 10 6 C 0.000000 7 C 2.557243 0.000000 8 C 3.752950 2.674733 0.000000 9 H 3.909213 4.613275 2.813409 0.000000 10 H 3.415945 5.367989 4.708542 2.486757 0.000000 11 H 2.158849 4.708542 5.367988 4.312711 2.484335 12 H 1.088331 2.813409 4.613275 4.997519 4.312710 13 H 3.018034 1.108762 3.274210 5.222408 5.920170 14 H 4.372447 3.274211 1.108762 3.088726 5.121811 15 S 3.925560 1.782021 1.782021 4.439449 5.927627 16 O 5.032405 2.650635 2.650634 5.444402 7.091821 17 O 4.468538 2.639354 2.639356 4.925808 6.332251 18 H 4.500930 3.601422 1.108215 2.716958 4.885835 19 H 2.806176 1.108215 3.601423 5.414890 5.897260 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.121812 3.088732 0.000000 14 H 5.920174 5.222415 3.548429 0.000000 15 S 5.927626 4.439447 2.433900 2.433900 0.000000 16 O 7.091822 5.444404 2.738594 2.738592 1.446001 17 O 6.332246 4.925798 3.528988 3.528989 1.445396 18 H 5.897255 5.414885 4.316893 1.748694 2.434809 19 H 4.885836 2.716953 1.748694 4.316894 2.434809 16 17 18 19 16 O 0.000000 17 O 2.490237 0.000000 18 H 3.290730 2.773364 0.000000 19 H 3.290730 2.773362 4.390011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5125110 0.6888050 0.6125774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6995503969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000215 -0.000001 0.000355 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993395912450E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.29D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093878 -0.000006590 0.000446641 2 6 0.000093875 0.000005169 0.000446682 3 6 0.000134211 -0.000026324 -0.000102451 4 6 0.000171485 0.000011421 -0.000703659 5 6 0.000171493 -0.000009386 -0.000703768 6 6 0.000134235 0.000026556 -0.000102489 7 6 0.000095082 -0.000065633 0.000823740 8 6 0.000095114 0.000063066 0.000823873 9 1 0.000010816 -0.000002288 -0.000009268 10 1 0.000006907 -0.000003453 -0.000100814 11 1 0.000006908 0.000003757 -0.000100817 12 1 0.000010818 0.000002310 -0.000009279 13 1 0.000015820 -0.000046954 0.000109013 14 1 0.000015847 0.000046609 0.000109141 15 16 -0.000324534 -0.000000091 0.000123903 16 8 0.000767860 0.000001287 -0.001022496 17 8 -0.001531659 0.000000845 -0.000225370 18 1 0.000015908 -0.000044791 0.000098639 19 1 0.000015936 0.000044491 0.000098781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531659 RMS 0.000353786 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011285403 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 15.63524 # 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 0.724661 -0.710446 -0.229428 2 6 0 0.725056 0.710736 -0.227276 3 6 0 1.925444 1.410026 -0.141388 4 6 0 3.129968 0.696824 -0.044552 5 6 0 3.129580 -0.698425 -0.046661 6 6 0 1.924659 -1.410661 -0.145655 7 6 0 -0.628507 -1.337608 -0.263043 8 6 0 -0.627763 1.338749 -0.258985 9 1 0 1.931914 2.498339 -0.137839 10 1 0 4.070234 1.241006 0.037242 11 1 0 4.069542 -1.243375 0.033487 12 1 0 1.930524 -2.498983 -0.145398 13 1 0 -0.851992 -1.781556 -1.254270 14 1 0 -0.851003 1.785826 -1.248859 15 16 0 -1.729952 0.000251 0.151561 16 8 0 -2.863097 0.001929 -0.746831 17 8 0 -1.968388 -0.001846 1.577190 18 1 0 -0.707661 2.189704 0.446616 19 1 0 -0.708881 -2.190656 0.439972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421184 0.000000 3 C 2.438449 1.391875 0.000000 4 C 2.792864 2.411883 1.403179 0.000000 5 C 2.411883 2.792864 2.429914 1.395251 0.000000 6 C 1.391875 2.438449 2.820691 2.429914 1.403179 7 C 1.491820 2.455428 3.753260 4.279344 3.818192 8 C 2.455428 1.491820 2.556908 3.818192 4.279344 9 H 3.429599 2.158710 1.088338 2.165523 3.414970 10 H 3.882285 3.397259 2.158842 1.089460 2.157142 11 H 3.397259 3.882285 3.415886 2.157142 1.089460 12 H 2.158710 3.429599 3.909015 3.414970 2.165523 13 H 2.164119 3.123030 4.374797 4.843737 4.299349 14 H 3.123033 2.164120 3.012702 4.299350 4.843740 15 S 2.583674 2.583674 3.928767 4.913502 4.913501 16 O 3.694211 3.694210 5.027865 6.073953 6.073954 17 O 3.319411 3.319414 4.484286 5.395499 5.395497 18 H 3.304459 2.166600 2.808360 4.146966 4.827942 19 H 2.166600 3.304461 4.499173 4.827946 4.146967 6 7 8 9 10 6 C 0.000000 7 C 2.556908 0.000000 8 C 3.753260 2.676361 0.000000 9 H 3.909015 4.613667 2.812698 0.000000 10 H 3.415886 5.368201 4.708341 2.486755 0.000000 11 H 2.158842 4.708341 5.368201 4.312682 2.484384 12 H 1.088338 2.812698 4.613667 4.997328 4.312682 13 H 3.012704 1.108857 3.282860 5.226284 5.918799 14 H 4.374802 3.282862 1.108857 3.080043 5.115609 15 S 3.928765 1.781838 1.781838 4.442236 5.932512 16 O 5.027866 2.649869 2.649868 5.440135 7.086689 17 O 4.484280 2.639318 2.639319 4.940101 6.354610 18 H 4.499169 3.598863 1.108323 2.721066 4.888342 19 H 2.808360 1.108323 3.598864 5.412424 5.897323 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115609 3.080048 0.000000 14 H 5.918803 5.226290 3.567386 0.000000 15 S 5.932511 4.442234 2.433518 2.433517 0.000000 16 O 7.086690 5.440137 2.735481 2.735479 1.446073 17 O 6.354605 4.940093 3.525744 3.525744 1.445432 18 H 5.897319 5.412419 4.322585 1.748799 2.434305 19 H 4.888343 2.721062 1.748799 4.322587 2.434305 16 17 18 19 16 O 0.000000 17 O 2.490300 0.000000 18 H 3.294932 2.769570 0.000000 19 H 3.294933 2.769569 4.380365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5137153 0.6878417 0.6116435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6443131364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000209 -0.000001 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995195696280E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089015 -0.000007004 0.000424271 2 6 0.000089011 0.000005659 0.000424310 3 6 0.000123393 -0.000025733 -0.000098853 4 6 0.000153935 0.000011233 -0.000670345 5 6 0.000153938 -0.000009290 -0.000670433 6 6 0.000123413 0.000025960 -0.000098864 7 6 0.000089733 -0.000061723 0.000789667 8 6 0.000089765 0.000059265 0.000789802 9 1 0.000009927 -0.000002241 -0.000008923 10 1 0.000005048 -0.000003433 -0.000095903 11 1 0.000005048 0.000003722 -0.000095902 12 1 0.000009928 0.000002262 -0.000008928 13 1 0.000015094 -0.000044158 0.000106154 14 1 0.000015118 0.000043828 0.000106277 15 16 -0.000301227 -0.000000091 0.000118478 16 8 0.000752883 0.000001215 -0.000965156 17 8 -0.001454573 0.000000816 -0.000232906 18 1 0.000015262 -0.000044535 0.000093559 19 1 0.000015289 0.000044247 0.000093696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454573 RMS 0.000337311 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011954767 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 15.87962 # 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 0.725761 -0.710386 -0.223085 2 6 0 0.726156 0.710655 -0.220933 3 6 0 1.927197 1.409928 -0.142887 4 6 0 3.132391 0.696856 -0.054579 5 6 0 3.132003 -0.698428 -0.056689 6 6 0 1.926413 -1.410560 -0.147155 7 6 0 -0.627028 -1.338421 -0.251173 8 6 0 -0.626284 1.339525 -0.247113 9 1 0 1.933621 2.498248 -0.139449 10 1 0 4.073218 1.241054 0.020343 11 1 0 4.072527 -1.243374 0.016586 12 1 0 1.932231 -2.498888 -0.147011 13 1 0 -0.849951 -1.791077 -1.238682 14 1 0 -0.848956 1.795299 -1.233244 15 16 0 -1.731387 0.000251 0.152149 16 8 0 -2.855105 0.001944 -0.758114 17 8 0 -1.984822 -0.001838 1.575227 18 1 0 -0.705080 2.184712 0.465673 19 1 0 -0.706296 -2.185723 0.459045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421043 0.000000 3 C 2.438362 1.391967 0.000000 4 C 2.792954 2.412018 1.403126 0.000000 5 C 2.412018 2.792954 2.429846 1.395286 0.000000 6 C 1.391967 2.438362 2.820491 2.429846 1.403126 7 C 1.491729 2.455756 3.753560 4.279513 3.818079 8 C 2.455756 1.491729 2.556577 3.818079 4.279513 9 H 3.429468 2.158726 1.088344 2.165471 3.414924 10 H 3.882375 3.397405 2.158835 1.089459 2.157176 11 H 3.397405 3.882375 3.415828 2.157176 1.089459 12 H 2.158726 3.429468 3.908822 3.414924 2.165471 13 H 2.163839 3.127074 4.377186 4.842619 4.294991 14 H 3.127077 2.163840 3.007393 4.294991 4.842622 15 S 2.585224 2.585225 3.931854 4.917757 4.917757 16 O 3.690023 3.690023 5.023080 6.068605 6.068606 17 O 3.329149 3.329150 4.499877 5.415746 5.415744 18 H 3.302013 2.166266 2.810608 4.148561 4.827894 19 H 2.166267 3.302014 4.497368 4.827897 4.148562 6 7 8 9 10 6 C 0.000000 7 C 2.556577 0.000000 8 C 3.753560 2.677949 0.000000 9 H 3.908822 4.614048 2.812000 0.000000 10 H 3.415828 5.368400 4.708136 2.486754 0.000000 11 H 2.158835 4.708136 5.368400 4.312655 2.484430 12 H 1.088344 2.812000 4.614047 4.997142 4.312655 13 H 3.007395 1.108949 3.291490 5.230191 5.917479 14 H 4.377190 3.291491 1.108949 3.071361 5.109448 15 S 3.931853 1.781662 1.781662 4.444919 5.937205 16 O 5.023081 2.649131 2.649130 5.435640 7.081175 17 O 4.499873 2.639279 2.639280 4.954265 6.376699 18 H 4.497365 3.596169 1.108429 2.725293 4.890903 19 H 2.810607 1.108429 3.596169 5.409893 5.897373 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109449 3.071365 0.000000 14 H 5.917482 5.230196 3.586380 0.000000 15 S 5.937204 4.444918 2.433145 2.433145 0.000000 16 O 7.081176 5.435641 2.732492 2.732490 1.446141 17 O 6.376695 4.954258 3.522414 3.522414 1.445471 18 H 5.897370 5.409890 4.328131 1.748903 2.433820 19 H 4.890904 2.725290 1.748903 4.328132 2.433820 16 17 18 19 16 O 0.000000 17 O 2.490360 0.000000 18 H 3.299203 2.765837 0.000000 19 H 3.299204 2.765836 4.370441 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148582 0.6869164 0.6107464 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5911935154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000202 -0.000001 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996911562425E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 0.000084243 -0.000007351 0.000402510 2 6 0.000084244 0.000006075 0.000402544 3 6 0.000113148 -0.000025162 -0.000095180 4 6 0.000137388 0.000011100 -0.000637740 5 6 0.000137391 -0.000009246 -0.000637826 6 6 0.000113165 0.000025385 -0.000095178 7 6 0.000084524 -0.000057936 0.000755873 8 6 0.000084552 0.000055590 0.000756008 9 1 0.000009082 -0.000002195 -0.000008573 10 1 0.000003308 -0.000003413 -0.000091105 11 1 0.000003310 0.000003689 -0.000091104 12 1 0.000009084 0.000002216 -0.000008579 13 1 0.000014423 -0.000041371 0.000103266 14 1 0.000014448 0.000041042 0.000103382 15 16 -0.000279170 -0.000000090 0.000113090 16 8 0.000736734 0.000001141 -0.000909317 17 8 -0.001379133 0.000000796 -0.000239215 18 1 0.000014616 -0.000044220 0.000088503 19 1 0.000014644 0.000043950 0.000088643 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379133 RMS 0.000321188 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012675195 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 16.12400 # 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 0.726845 -0.710327 -0.216768 2 6 0 0.727240 0.710577 -0.214616 3 6 0 1.928879 1.409833 -0.144401 4 6 0 3.134679 0.696887 -0.064592 5 6 0 3.134291 -0.698431 -0.066703 6 6 0 1.928094 -1.410461 -0.148670 7 6 0 -0.625557 -1.339212 -0.239248 8 6 0 -0.624813 1.340279 -0.235186 9 1 0 1.935257 2.498160 -0.141074 10 1 0 4.076015 1.241101 0.003485 11 1 0 4.075324 -1.243371 -0.000273 12 1 0 1.933867 -2.498796 -0.148637 13 1 0 -0.847949 -1.800612 -1.222922 14 1 0 -0.846948 1.804784 -1.217456 15 16 0 -1.732763 0.000250 0.152737 16 8 0 -2.846913 0.001958 -0.769312 17 8 0 -2.001191 -0.001829 1.573104 18 1 0 -0.702493 2.179581 0.484802 19 1 0 -0.703706 -2.180651 0.478191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420905 0.000000 3 C 2.438278 1.392058 0.000000 4 C 2.793040 2.412147 1.403074 0.000000 5 C 2.412147 2.793040 2.429780 1.395320 0.000000 6 C 1.392058 2.438278 2.820298 2.429780 1.403074 7 C 1.491642 2.456075 3.753850 4.279671 3.817962 8 C 2.456075 1.491642 2.556251 3.817961 4.279671 9 H 3.429341 2.158742 1.088350 2.165420 3.414880 10 H 3.882463 3.397546 2.158827 1.089457 2.157210 11 H 3.397546 3.882463 3.415771 2.157210 1.089457 12 H 2.158742 3.429341 3.908635 3.414880 2.165420 13 H 2.163572 3.131129 4.379605 4.841545 4.290674 14 H 3.131131 2.163572 3.002107 4.290674 4.841547 15 S 2.586722 2.586722 3.934824 4.921842 4.921842 16 O 3.685703 3.685702 5.018049 6.062920 6.062921 17 O 3.338831 3.338832 4.515314 5.435753 5.435751 18 H 3.299512 2.165940 2.812921 4.150193 4.827838 19 H 2.165940 3.299513 4.495520 4.827840 4.150194 6 7 8 9 10 6 C 0.000000 7 C 2.556251 0.000000 8 C 3.753850 2.679495 0.000000 9 H 3.908635 4.614416 2.811316 0.000000 10 H 3.415771 5.368586 4.707927 2.486753 0.000000 11 H 2.158827 4.707927 5.368586 4.312629 2.484475 12 H 1.088350 2.811316 4.614416 4.996962 4.312629 13 H 3.002108 1.109037 3.300093 5.234126 5.916208 14 H 4.379608 3.300093 1.109037 3.062684 5.103332 15 S 3.934823 1.781493 1.781493 4.447499 5.941708 16 O 5.018050 2.648420 2.648420 5.430917 7.075283 17 O 4.515311 2.639238 2.639239 4.968296 6.398516 18 H 4.495518 3.593338 1.108533 2.729640 4.893521 19 H 2.812921 1.108532 3.593338 5.407299 5.897412 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103333 3.062687 0.000000 14 H 5.916210 5.234129 3.605400 0.000000 15 S 5.941707 4.447498 2.432784 2.432784 0.000000 16 O 7.075283 5.430918 2.729630 2.729629 1.446204 17 O 6.398513 4.968291 3.518998 3.518999 1.445510 18 H 5.897409 5.407297 4.333523 1.749006 2.433353 19 H 4.893521 2.729638 1.749006 4.333524 2.433353 16 17 18 19 16 O 0.000000 17 O 2.490416 0.000000 18 H 3.303541 2.762167 0.000000 19 H 3.303541 2.762167 4.360237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5159414 0.6860288 0.6098858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5401900902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000196 -0.000001 0.000373 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998545170449E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 0.000079641 -0.000007754 0.000381388 2 6 0.000079650 0.000006550 0.000381367 3 6 0.000103356 -0.000024610 -0.000091454 4 6 0.000121881 0.000010908 -0.000605828 5 6 0.000121883 -0.000009142 -0.000605895 6 6 0.000103376 0.000024831 -0.000091449 7 6 0.000079422 -0.000054226 0.000722362 8 6 0.000079452 0.000051979 0.000722500 9 1 0.000008282 -0.000002153 -0.000008222 10 1 0.000001685 -0.000003393 -0.000086427 11 1 0.000001686 0.000003656 -0.000086429 12 1 0.000008283 0.000002172 -0.000008226 13 1 0.000013767 -0.000038597 0.000100350 14 1 0.000013790 0.000038283 0.000100459 15 16 -0.000258300 -0.000000088 0.000107763 16 8 0.000719499 0.000001069 -0.000854916 17 8 -0.001305329 0.000000772 -0.000244433 18 1 0.000013974 -0.000043851 0.000083476 19 1 0.000014002 0.000043596 0.000083613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001305329 RMS 0.000305407 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013459177 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 16.36838 # 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 0.727912 -0.710270 -0.210475 2 6 0 0.728307 0.710500 -0.208323 3 6 0 1.930488 1.409742 -0.145930 4 6 0 3.136832 0.696919 -0.074592 5 6 0 3.136444 -0.698433 -0.076704 6 6 0 1.929704 -1.410366 -0.150199 7 6 0 -0.624095 -1.339982 -0.227270 8 6 0 -0.623349 1.341011 -0.223206 9 1 0 1.936820 2.498075 -0.142711 10 1 0 4.078626 1.241147 -0.013333 11 1 0 4.077935 -1.243368 -0.017092 12 1 0 1.935431 -2.498707 -0.150275 13 1 0 -0.845985 -1.810155 -1.206992 14 1 0 -0.844978 1.814277 -1.201497 15 16 0 -1.734080 0.000250 0.153324 16 8 0 -2.838524 0.001973 -0.780421 17 8 0 -2.017491 -0.001821 1.570819 18 1 0 -0.699902 2.174309 0.503996 19 1 0 -0.701112 -2.175438 0.497402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420772 0.000000 3 C 2.438198 1.392146 0.000000 4 C 2.793124 2.412273 1.403022 0.000000 5 C 2.412273 2.793124 2.429717 1.395354 0.000000 6 C 1.392146 2.438198 2.820111 2.429717 1.403022 7 C 1.491557 2.456385 3.754130 4.279818 3.817841 8 C 2.456385 1.491557 2.555931 3.817840 4.279818 9 H 3.429217 2.158757 1.088356 2.165371 3.414838 10 H 3.882548 3.397682 2.158820 1.089455 2.157242 11 H 3.397682 3.882548 3.415716 2.157242 1.089455 12 H 2.158757 3.429217 3.908455 3.414838 2.165371 13 H 2.163318 3.135193 4.382053 4.840514 4.286399 14 H 3.135195 2.163318 2.996846 4.286399 4.840516 15 S 2.588165 2.588165 3.937675 4.925757 4.925757 16 O 3.681249 3.681249 5.012771 6.056899 6.056899 17 O 3.348455 3.348456 4.530593 5.455516 5.455515 18 H 3.296956 2.165622 2.815301 4.151864 4.827775 19 H 2.165622 3.296957 4.493630 4.827777 4.151864 6 7 8 9 10 6 C 0.000000 7 C 2.555931 0.000000 8 C 3.754130 2.680997 0.000000 9 H 3.908455 4.614772 2.810648 0.000000 10 H 3.415716 5.368759 4.707716 2.486753 0.000000 11 H 2.158820 4.707716 5.368759 4.312604 2.484518 12 H 1.088356 2.810648 4.614772 4.996789 4.312604 13 H 2.996847 1.109123 3.308663 5.238086 5.914986 14 H 4.382056 3.308664 1.109123 3.054016 5.097263 15 S 3.937675 1.781331 1.781331 4.449975 5.946020 16 O 5.012772 2.647738 2.647737 5.425967 7.069013 17 O 4.530591 2.639196 2.639196 4.982192 6.420058 18 H 4.493628 3.590367 1.108633 2.734110 4.896198 19 H 2.815301 1.108633 3.590368 5.404642 5.897440 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097264 3.054018 0.000000 14 H 5.914988 5.238089 3.624436 0.000000 15 S 5.946020 4.449974 2.432434 2.432434 0.000000 16 O 7.069014 5.425968 2.726900 2.726899 1.446264 17 O 6.420056 4.982188 3.515499 3.515499 1.445552 18 H 5.897438 5.404640 4.338752 1.749108 2.432906 19 H 4.896198 2.734108 1.749108 4.338753 2.432906 16 17 18 19 16 O 0.000000 17 O 2.490470 0.000000 18 H 3.307942 2.758567 0.000000 19 H 3.307942 2.758567 4.349752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169664 0.6851789 0.6090616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4913039818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000190 -0.000001 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100009813737 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=3.10D-03 Max=4.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.61D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.61D-05 Max=3.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075161 -0.000008124 0.000360825 2 6 0.000075169 0.000006987 0.000360804 3 6 0.000094097 -0.000024081 -0.000087688 4 6 0.000107339 0.000010739 -0.000574601 5 6 0.000107340 -0.000009060 -0.000574664 6 6 0.000094115 0.000024296 -0.000087672 7 6 0.000074454 -0.000050629 0.000689144 8 6 0.000074483 0.000048487 0.000689278 9 1 0.000007525 -0.000002111 -0.000007866 10 1 0.000000172 -0.000003376 -0.000081854 11 1 0.000000173 0.000003625 -0.000081854 12 1 0.000007526 0.000002129 -0.000007869 13 1 0.000013141 -0.000035838 0.000097405 14 1 0.000013162 0.000035533 0.000097508 15 16 -0.000238566 -0.000000087 0.000102492 16 8 0.000701169 0.000000999 -0.000801985 17 8 -0.001233152 0.000000749 -0.000248502 18 1 0.000013333 -0.000043425 0.000078482 19 1 0.000013361 0.000043184 0.000078616 ------------------------------------------------------------------- Cartesian Forces: Max 0.001233152 RMS 0.000289960 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014305235 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 16.61276 # 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 0.728962 -0.710216 -0.204206 2 6 0 0.729357 0.710426 -0.202054 3 6 0 1.932026 1.409654 -0.147472 4 6 0 3.138851 0.696950 -0.084577 5 6 0 3.138463 -0.698435 -0.086689 6 6 0 1.931242 -1.410274 -0.151741 7 6 0 -0.622641 -1.340728 -0.215241 8 6 0 -0.621895 1.341720 -0.211176 9 1 0 1.938311 2.497994 -0.144359 10 1 0 4.081052 1.241192 -0.030110 11 1 0 4.080361 -1.243364 -0.033871 12 1 0 1.936922 -2.498622 -0.151925 13 1 0 -0.844058 -1.819701 -1.190892 14 1 0 -0.843046 1.823772 -1.185369 15 16 0 -1.735338 0.000249 0.153909 16 8 0 -2.829938 0.001987 -0.791440 17 8 0 -2.033719 -0.001812 1.568373 18 1 0 -0.697308 2.168896 0.523249 19 1 0 -0.698515 -2.170084 0.516672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420643 0.000000 3 C 2.438120 1.392232 0.000000 4 C 2.793204 2.412393 1.402971 0.000000 5 C 2.412393 2.793204 2.429655 1.395387 0.000000 6 C 1.392232 2.438120 2.819931 2.429655 1.402971 7 C 1.491475 2.456686 3.754399 4.279956 3.817717 8 C 2.456686 1.491475 2.555618 3.817717 4.279956 9 H 3.429098 2.158772 1.088362 2.165324 3.414798 10 H 3.882629 3.397814 2.158812 1.089454 2.157274 11 H 3.397814 3.882629 3.415663 2.157274 1.089454 12 H 2.158772 3.429098 3.908281 3.414798 2.165324 13 H 2.163076 3.139264 4.384529 4.839527 4.282169 14 H 3.139265 2.163076 2.991613 4.282169 4.839528 15 S 2.589552 2.589553 3.940407 4.929501 4.929501 16 O 3.676663 3.676662 5.007247 6.050543 6.050543 17 O 3.358017 3.358018 4.545712 5.475034 5.475033 18 H 3.294347 2.165311 2.817750 4.153576 4.827707 19 H 2.165311 3.294348 4.491699 4.827708 4.153576 6 7 8 9 10 6 C 0.000000 7 C 2.555618 0.000000 8 C 3.754399 2.682452 0.000000 9 H 3.908281 4.615115 2.809998 0.000000 10 H 3.415663 5.368921 4.707505 2.486753 0.000000 11 H 2.158812 4.707505 5.368921 4.312579 2.484559 12 H 1.088362 2.809998 4.615115 4.996621 4.312579 13 H 2.991614 1.109204 3.317195 5.242069 5.913813 14 H 4.384531 3.317196 1.109204 3.045361 5.091244 15 S 3.940407 1.781176 1.781176 4.452347 5.950143 16 O 5.007248 2.647084 2.647083 5.420790 7.062368 17 O 4.545710 2.639151 2.639152 4.995949 6.441323 18 H 4.491697 3.587256 1.108732 2.738704 4.898936 19 H 2.817749 1.108732 3.587256 5.401923 5.897461 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091244 3.045363 0.000000 14 H 5.913815 5.242072 3.643477 0.000000 15 S 5.950143 4.452346 2.432095 2.432095 0.000000 16 O 7.062368 5.420792 2.724303 2.724302 1.446318 17 O 6.441321 4.995946 3.511916 3.511916 1.445594 18 H 5.897459 5.401921 4.343814 1.749207 2.432477 19 H 4.898936 2.738702 1.749207 4.343814 2.432477 16 17 18 19 16 O 0.000000 17 O 2.490521 0.000000 18 H 3.312403 2.755041 0.000000 19 H 3.312403 2.755040 4.338985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5179347 0.6843666 0.6082738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4445332784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000184 -0.000001 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100157203451 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.02D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 0.000070821 -0.000008482 0.000340794 2 6 0.000070823 0.000007404 0.000340830 3 6 0.000085342 -0.000023575 -0.000083881 4 6 0.000093734 0.000010578 -0.000544034 5 6 0.000093733 -0.000008983 -0.000544089 6 6 0.000085356 0.000023782 -0.000083847 7 6 0.000069606 -0.000047143 0.000656223 8 6 0.000069630 0.000045111 0.000656341 9 1 0.000006810 -0.000002070 -0.000007512 10 1 -0.000001233 -0.000003357 -0.000077397 11 1 -0.000001233 0.000003594 -0.000077390 12 1 0.000006811 0.000002089 -0.000007511 13 1 0.000012547 -0.000033096 0.000094432 14 1 0.000012566 0.000032802 0.000094527 15 16 -0.000219987 -0.000000086 0.000097303 16 8 0.000681832 0.000000931 -0.000750467 17 8 -0.001162578 0.000000728 -0.000251499 18 1 0.000012697 -0.000042942 0.000073524 19 1 0.000012722 0.000042715 0.000073655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162578 RMS 0.000274838 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 = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015227274 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 16.85714 # 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 0.729994 -0.710163 -0.197959 2 6 0 0.730389 0.710354 -0.195807 3 6 0 1.933490 1.409569 -0.149026 4 6 0 3.140735 0.696981 -0.094548 5 6 0 3.140347 -0.698437 -0.096661 6 6 0 1.932706 -1.410186 -0.153296 7 6 0 -0.621195 -1.341450 -0.203164 8 6 0 -0.620449 1.342405 -0.199097 9 1 0 1.939730 2.497915 -0.146019 10 1 0 4.083294 1.241236 -0.046849 11 1 0 4.082603 -1.243358 -0.050611 12 1 0 1.938341 -2.498539 -0.153586 13 1 0 -0.842167 -1.829244 -1.174625 14 1 0 -0.841149 1.833264 -1.169074 15 16 0 -1.736537 0.000249 0.154493 16 8 0 -2.821157 0.002000 -0.802367 17 8 0 -2.049873 -0.001803 1.565764 18 1 0 -0.694713 2.163341 0.542555 19 1 0 -0.695917 -2.164589 0.535995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420519 0.000000 3 C 2.438045 1.392316 0.000000 4 C 2.793281 2.412509 1.402922 0.000000 5 C 2.412509 2.793281 2.429596 1.395419 0.000000 6 C 1.392316 2.438045 2.819758 2.429596 1.402922 7 C 1.491396 2.456977 3.754658 4.280084 3.817592 8 C 2.456977 1.491396 2.555313 3.817592 4.280084 9 H 3.428983 2.158787 1.088368 2.165278 3.414760 10 H 3.882707 3.397940 2.158803 1.089453 2.157304 11 H 3.397940 3.882707 3.415611 2.157304 1.089453 12 H 2.158787 3.428983 3.908114 3.414760 2.165278 13 H 2.162847 3.143338 4.387031 4.838583 4.277984 14 H 3.143339 2.162847 2.986409 4.277984 4.838584 15 S 2.590884 2.590884 3.943020 4.933076 4.933076 16 O 3.671942 3.671942 5.001477 6.043853 6.043853 17 O 3.367514 3.367515 4.560665 5.494302 5.494301 18 H 3.291683 2.165009 2.820267 4.155331 4.827634 19 H 2.165009 3.291683 4.489726 4.827635 4.155331 6 7 8 9 10 6 C 0.000000 7 C 2.555313 0.000000 8 C 3.754658 2.683859 0.000000 9 H 3.908114 4.615445 2.809366 0.000000 10 H 3.415611 5.369071 4.707294 2.486754 0.000000 11 H 2.158803 4.707294 5.369071 4.312556 2.484597 12 H 1.088368 2.809366 4.615445 4.996460 4.312556 13 H 2.986410 1.109283 3.325684 5.246074 5.912689 14 H 4.387032 3.325684 1.109283 3.036724 5.085276 15 S 3.943020 1.781028 1.781028 4.454614 5.954076 16 O 5.001478 2.646457 2.646457 5.415388 7.055350 17 O 4.560663 2.639106 2.639107 5.009564 6.462307 18 H 4.489725 3.584001 1.108827 2.743422 4.901737 19 H 2.820267 1.108827 3.584001 5.399141 5.897475 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085276 3.036725 0.000000 14 H 5.912690 5.246075 3.662513 0.000000 15 S 5.954076 4.454613 2.431768 2.431768 0.000000 16 O 7.055350 5.415389 2.721844 2.721844 1.446369 17 O 6.462306 5.009561 3.508251 3.508252 1.445638 18 H 5.897474 5.399139 4.348699 1.749305 2.432068 19 H 4.901737 2.743421 1.749305 4.348700 2.432068 16 17 18 19 16 O 0.000000 17 O 2.490569 0.000000 18 H 3.316922 2.751593 0.000000 19 H 3.316922 2.751593 4.327935 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188480 0.6835917 0.6075223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3998784703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000177 -0.000001 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100296838635 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 0.000066618 -0.000008829 0.000321335 2 6 0.000066620 0.000007815 0.000321374 3 6 0.000077066 -0.000023090 -0.000080042 4 6 0.000081047 0.000010414 -0.000514120 5 6 0.000081045 -0.000008902 -0.000514168 6 6 0.000077079 0.000023289 -0.000079998 7 6 0.000064882 -0.000043779 0.000623591 8 6 0.000064904 0.000041850 0.000623704 9 1 0.000006136 -0.000002032 -0.000007154 10 1 -0.000002537 -0.000003341 -0.000073036 11 1 -0.000002536 0.000003565 -0.000073027 12 1 0.000006137 0.000002050 -0.000007152 13 1 0.000011982 -0.000030376 0.000091429 14 1 0.000011999 0.000030091 0.000091517 15 16 -0.000202481 -0.000000084 0.000092180 16 8 0.000661483 0.000000865 -0.000700372 17 8 -0.001093596 0.000000706 -0.000253400 18 1 0.000012063 -0.000042400 0.000068604 19 1 0.000012087 0.000042188 0.000068734 ------------------------------------------------------------------- Cartesian Forces: Max 0.001093596 RMS 0.000260029 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016231395 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 17.10152 # 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 0.731007 -0.710113 -0.191733 2 6 0 0.731402 0.710284 -0.189582 3 6 0 1.934881 1.409488 -0.150592 4 6 0 3.142485 0.697011 -0.104505 5 6 0 3.142097 -0.698438 -0.106618 6 6 0 1.934098 -1.410101 -0.154863 7 6 0 -0.619759 -1.342147 -0.191040 8 6 0 -0.619013 1.343064 -0.186971 9 1 0 1.941075 2.497840 -0.147689 10 1 0 4.085353 1.241280 -0.063550 11 1 0 4.084662 -1.243352 -0.067312 12 1 0 1.939687 -2.498460 -0.155256 13 1 0 -0.840311 -1.838780 -1.158194 14 1 0 -0.839289 1.842749 -1.152615 15 16 0 -1.737677 0.000248 0.155074 16 8 0 -2.812182 0.002014 -0.813199 17 8 0 -2.065950 -0.001795 1.562992 18 1 0 -0.692117 2.157644 0.561907 19 1 0 -0.693318 -2.158952 0.555366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420399 0.000000 3 C 2.437974 1.392397 0.000000 4 C 2.793356 2.412621 1.402874 0.000000 5 C 2.412621 2.793356 2.429539 1.395451 0.000000 6 C 1.392397 2.437974 2.819592 2.429539 1.402874 7 C 1.491320 2.457257 3.754906 4.280203 3.817467 8 C 2.457257 1.491320 2.555017 3.817467 4.280203 9 H 3.428873 2.158801 1.088373 2.165233 3.414723 10 H 3.882782 3.398062 2.158795 1.089451 2.157334 11 H 3.398062 3.882782 3.415561 2.157334 1.089451 12 H 2.158801 3.428873 3.907954 3.414723 2.165233 13 H 2.162632 3.147415 4.389556 4.837682 4.273847 14 H 3.147416 2.162632 2.981238 4.273848 4.837683 15 S 2.592159 2.592159 3.945513 4.936481 4.936481 16 O 3.667088 3.667087 4.995462 6.036831 6.036831 17 O 3.376943 3.376944 4.575450 5.513318 5.513317 18 H 3.288964 2.164715 2.822856 4.157130 4.827560 19 H 2.164715 3.288965 4.487714 4.827560 4.157130 6 7 8 9 10 6 C 0.000000 7 C 2.555017 0.000000 8 C 3.754906 2.685215 0.000000 9 H 3.907954 4.615762 2.808754 0.000000 10 H 3.415561 5.369211 4.707085 2.486755 0.000000 11 H 2.158795 4.707085 5.369211 4.312533 2.484635 12 H 1.088373 2.808754 4.615762 4.996306 4.312533 13 H 2.981239 1.109357 3.334124 5.250096 5.911614 14 H 4.389557 3.334124 1.109357 3.028109 5.079362 15 S 3.945513 1.780887 1.780887 4.456776 5.957821 16 O 4.995462 2.645859 2.645859 5.409760 7.047960 17 O 4.575449 2.639061 2.639061 5.023032 6.483008 18 H 4.487713 3.580601 1.108919 2.748266 4.904604 19 H 2.822856 1.108919 3.580601 5.396297 5.897484 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079362 3.028110 0.000000 14 H 5.911615 5.250097 3.681533 0.000000 15 S 5.957820 4.456775 2.431453 2.431453 0.000000 16 O 7.047960 5.409761 2.719525 2.719525 1.446415 17 O 6.483007 5.023031 3.504506 3.504506 1.445683 18 H 5.897483 5.396296 4.353402 1.749401 2.431679 19 H 4.904604 2.748265 1.749401 4.353403 2.431679 16 17 18 19 16 O 0.000000 17 O 2.490615 0.000000 18 H 3.321495 2.748229 0.000000 19 H 3.321495 2.748228 4.316601 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5197076 0.6828541 0.6068069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3573381276 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000171 -0.000001 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100428866632 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000062559 -0.000009169 0.000302398 2 6 0.000062562 0.000008215 0.000302437 3 6 0.000069262 -0.000022627 -0.000076174 4 6 0.000069246 0.000010248 -0.000484831 5 6 0.000069242 -0.000008818 -0.000484875 6 6 0.000069274 0.000022819 -0.000076125 7 6 0.000060276 -0.000040539 0.000591252 8 6 0.000060297 0.000038712 0.000591359 9 1 0.000005503 -0.000001995 -0.000006794 10 1 -0.000003741 -0.000003325 -0.000068774 11 1 -0.000003740 0.000003537 -0.000068764 12 1 0.000005504 0.000002012 -0.000006791 13 1 0.000011446 -0.000027679 0.000088398 14 1 0.000011461 0.000027404 0.000088478 15 16 -0.000186036 -0.000000081 0.000087131 16 8 0.000640177 0.000000800 -0.000651661 17 8 -0.001026180 0.000000684 -0.000254245 18 1 0.000011432 -0.000041800 0.000063727 19 1 0.000011455 0.000041602 0.000063854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026180 RMS 0.000245525 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 = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017331280 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 17.34590 # 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 0.732001 -0.710065 -0.185529 2 6 0 0.732396 0.710217 -0.183377 3 6 0 1.936199 1.409411 -0.152170 4 6 0 3.144102 0.697041 -0.114447 5 6 0 3.143714 -0.698439 -0.116561 6 6 0 1.935415 -1.410019 -0.156440 7 6 0 -0.618332 -1.342818 -0.178871 8 6 0 -0.617586 1.343697 -0.174800 9 1 0 1.942348 2.497768 -0.149368 10 1 0 4.087229 1.241322 -0.080212 11 1 0 4.086538 -1.243345 -0.083975 12 1 0 1.940959 -2.498384 -0.156935 13 1 0 -0.838490 -1.848303 -1.141600 14 1 0 -0.837462 1.852220 -1.135992 15 16 0 -1.738758 0.000247 0.155654 16 8 0 -2.803014 0.002028 -0.823935 17 8 0 -2.081946 -0.001785 1.560058 18 1 0 -0.689523 2.151805 0.581300 19 1 0 -0.690720 -2.153173 0.574776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420284 0.000000 3 C 2.437906 1.392475 0.000000 4 C 2.793427 2.412727 1.402827 0.000000 5 C 2.412727 2.793427 2.429484 1.395482 0.000000 6 C 1.392475 2.437906 2.819434 2.429484 1.402827 7 C 1.491248 2.457527 3.755144 4.280314 3.817342 8 C 2.457527 1.491248 2.554730 3.817342 4.280314 9 H 3.428767 2.158814 1.088379 2.165191 3.414689 10 H 3.882854 3.398179 2.158787 1.089450 2.157362 11 H 3.398179 3.882854 3.415512 2.157362 1.089450 12 H 2.158814 3.428767 3.907800 3.414689 2.165191 13 H 2.162429 3.151492 4.392103 4.836823 4.269759 14 H 3.151492 2.162429 2.976101 4.269759 4.836824 15 S 2.593376 2.593376 3.947886 4.939716 4.939716 16 O 3.662099 3.662099 4.989201 6.029478 6.029478 17 O 3.386301 3.386301 4.590064 5.532080 5.532079 18 H 3.286192 2.164430 2.825516 4.158976 4.827484 19 H 2.164431 3.286192 4.485661 4.827485 4.158976 6 7 8 9 10 6 C 0.000000 7 C 2.554730 0.000000 8 C 3.755144 2.686518 0.000000 9 H 3.907800 4.616065 2.808164 0.000000 10 H 3.415512 5.369340 4.706878 2.486756 0.000000 11 H 2.158787 4.706878 5.369340 4.312512 2.484670 12 H 1.088379 2.808164 4.616065 4.996158 4.312512 13 H 2.976102 1.109429 3.342509 5.254134 5.910586 14 H 4.392104 3.342509 1.109429 3.019520 5.073504 15 S 3.947885 1.780754 1.780754 4.458832 5.961377 16 O 4.989202 2.645288 2.645288 5.403908 7.040200 17 O 4.590063 2.639016 2.639016 5.036352 6.503424 18 H 4.485661 3.577054 1.109009 2.753236 4.907538 19 H 2.825516 1.109009 3.577054 5.393393 5.897491 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073504 3.019521 0.000000 14 H 5.910587 5.254135 3.700528 0.000000 15 S 5.961377 4.458832 2.431149 2.431149 0.000000 16 O 7.040200 5.403908 2.717349 2.717349 1.446457 17 O 6.503423 5.036351 3.500681 3.500681 1.445729 18 H 5.897490 5.393392 4.357917 1.749494 2.431310 19 H 4.907539 2.753235 1.749494 4.357917 2.431310 16 17 18 19 16 O 0.000000 17 O 2.490658 0.000000 18 H 3.326119 2.744952 0.000000 19 H 3.326119 2.744952 4.304984 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5205150 0.6821537 0.6061275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3169113642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000165 -0.000001 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100553429470 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 0.000058652 -0.000009520 0.000283953 2 6 0.000058656 0.000008623 0.000283997 3 6 0.000061905 -0.000022186 -0.000072288 4 6 0.000058311 0.000010066 -0.000456150 5 6 0.000058306 -0.000008717 -0.000456179 6 6 0.000061917 0.000022371 -0.000072224 7 6 0.000055785 -0.000037422 0.000559205 8 6 0.000055804 0.000035696 0.000559307 9 1 0.000004909 -0.000001960 -0.000006437 10 1 -0.000004849 -0.000003310 -0.000064611 11 1 -0.000004848 0.000003509 -0.000064597 12 1 0.000004910 0.000001976 -0.000006429 13 1 0.000010936 -0.000025007 0.000085337 14 1 0.000010948 0.000024745 0.000085412 15 16 -0.000170620 -0.000000077 0.000082157 16 8 0.000617947 0.000000741 -0.000604304 17 8 -0.000960302 0.000000657 -0.000254058 18 1 0.000010807 -0.000041142 0.000058893 19 1 0.000010828 0.000040957 0.000059016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960302 RMS 0.000231312 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018548751 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 17.59028 # 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 0.732976 -0.710020 -0.179344 2 6 0 0.733370 0.710152 -0.177192 3 6 0 1.937441 1.409337 -0.153757 4 6 0 3.145585 0.697071 -0.124375 5 6 0 3.145197 -0.698439 -0.126489 6 6 0 1.936658 -1.409942 -0.158028 7 6 0 -0.616915 -1.343461 -0.166659 8 6 0 -0.616168 1.344302 -0.162586 9 1 0 1.943546 2.497700 -0.151055 10 1 0 4.088923 1.241363 -0.096838 11 1 0 4.088232 -1.243337 -0.100601 12 1 0 1.942158 -2.498311 -0.158623 13 1 0 -0.836703 -1.857808 -1.124846 14 1 0 -0.835669 1.861673 -1.119210 15 16 0 -1.739779 0.000247 0.156231 16 8 0 -2.793655 0.002041 -0.834572 17 8 0 -2.097859 -0.001776 1.556961 18 1 0 -0.686931 2.145825 0.600726 19 1 0 -0.688125 -2.147253 0.594220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420174 0.000000 3 C 2.437841 1.392550 0.000000 4 C 2.793494 2.412828 1.402782 0.000000 5 C 2.412828 2.793494 2.429432 1.395511 0.000000 6 C 1.392550 2.437841 2.819282 2.429432 1.402782 7 C 1.491179 2.457786 3.755370 4.280417 3.817219 8 C 2.457786 1.491179 2.554453 3.817219 4.280417 9 H 3.428666 2.158827 1.088383 2.165150 3.414656 10 H 3.882922 3.398290 2.158779 1.089449 2.157390 11 H 3.398290 3.882922 3.415466 2.157390 1.089449 12 H 2.158827 3.428666 3.907654 3.414656 2.165150 13 H 2.162240 3.155566 4.394670 4.836007 4.265722 14 H 3.155567 2.162240 2.971001 4.265722 4.836007 15 S 2.594534 2.594534 3.950137 4.942782 4.942782 16 O 3.656977 3.656977 4.982696 6.021795 6.021795 17 O 3.395583 3.395584 4.604503 5.550584 5.550584 18 H 3.283366 2.164155 2.828249 4.160870 4.827410 19 H 2.164155 3.283366 4.483571 4.827410 4.160870 6 7 8 9 10 6 C 0.000000 7 C 2.554453 0.000000 8 C 3.755370 2.687766 0.000000 9 H 3.907654 4.616354 2.807597 0.000000 10 H 3.415466 5.369460 4.706676 2.486757 0.000000 11 H 2.158779 4.706676 5.369460 4.312491 2.484703 12 H 1.088383 2.807597 4.616354 4.996017 4.312491 13 H 2.971002 1.109496 3.350834 5.258184 5.909606 14 H 4.394671 3.350834 1.109496 3.010962 5.067705 15 S 3.950137 1.780627 1.780627 4.460783 5.964745 16 O 4.982697 2.644745 2.644745 5.397831 7.032073 17 O 4.604502 2.638973 2.638973 5.049521 6.523551 18 H 4.483570 3.573359 1.109095 2.758334 4.910543 19 H 2.828249 1.109095 3.573359 5.390429 5.897497 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.067705 3.010963 0.000000 14 H 5.909607 5.258185 3.719485 0.000000 15 S 5.964745 4.460783 2.430858 2.430858 0.000000 16 O 7.032073 5.397832 2.715319 2.715319 1.446495 17 O 6.523550 5.049519 3.496778 3.496778 1.445776 18 H 5.897496 5.390428 4.362236 1.749584 2.430960 19 H 4.910543 2.758333 1.749584 4.362236 2.430960 16 17 18 19 16 O 0.000000 17 O 2.490698 0.000000 18 H 3.330792 2.741768 0.000000 19 H 3.330792 2.741768 4.293083 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212717 0.6814905 0.6054840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2785974565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000159 -0.000001 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100670663640 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.55D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.91D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 0.000054867 -0.000009808 0.000265990 2 6 0.000054873 0.000008972 0.000266025 3 6 0.000055052 -0.000021771 -0.000068371 4 6 0.000048178 0.000009932 -0.000428042 5 6 0.000048174 -0.000008664 -0.000428085 6 6 0.000055064 0.000021947 -0.000068315 7 6 0.000051416 -0.000034451 0.000527442 8 6 0.000051435 0.000032824 0.000527539 9 1 0.000004355 -0.000001926 -0.000006074 10 1 -0.000005866 -0.000003296 -0.000060534 11 1 -0.000005864 0.000003483 -0.000060527 12 1 0.000004356 0.000001942 -0.000006072 13 1 0.000010449 -0.000022368 0.000082246 14 1 0.000010462 0.000022108 0.000082311 15 16 -0.000156206 -0.000000076 0.000077269 16 8 0.000594804 0.000000677 -0.000558300 17 8 -0.000895939 0.000000640 -0.000252834 18 1 0.000010183 -0.000040421 0.000054103 19 1 0.000010207 0.000040255 0.000054230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895939 RMS 0.000217382 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 = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019883216 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 17.83466 # 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 0.733930 -0.709977 -0.173177 2 6 0 0.734325 0.710090 -0.171026 3 6 0 1.938610 1.409267 -0.155354 4 6 0 3.146935 0.697100 -0.134288 5 6 0 3.146547 -0.698439 -0.136402 6 6 0 1.937826 -1.409868 -0.159625 7 6 0 -0.615508 -1.344075 -0.154407 8 6 0 -0.614761 1.344879 -0.150332 9 1 0 1.944671 2.497636 -0.152750 10 1 0 4.090436 1.241404 -0.113427 11 1 0 4.089745 -1.243328 -0.117191 12 1 0 1.943283 -2.498242 -0.160318 13 1 0 -0.834948 -1.867289 -1.107935 14 1 0 -0.833909 1.871102 -1.102270 15 16 0 -1.740742 0.000246 0.156806 16 8 0 -2.784106 0.002055 -0.845109 17 8 0 -2.113686 -0.001767 1.553700 18 1 0 -0.684344 2.139703 0.620179 19 1 0 -0.685534 -2.141192 0.613693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420069 0.000000 3 C 2.437779 1.392622 0.000000 4 C 2.793558 2.412925 1.402739 0.000000 5 C 2.412925 2.793558 2.429382 1.395540 0.000000 6 C 1.392622 2.437779 2.819138 2.429382 1.402739 7 C 1.491113 2.458032 3.755585 4.280512 3.817097 8 C 2.458032 1.491113 2.554187 3.817097 4.280512 9 H 3.428569 2.158840 1.088388 2.165112 3.414625 10 H 3.882987 3.398395 2.158771 1.089448 2.157416 11 H 3.398395 3.882987 3.415421 2.157416 1.089448 12 H 2.158840 3.428569 3.907515 3.414625 2.165112 13 H 2.162064 3.159636 4.397255 4.835232 4.261735 14 H 3.159636 2.162064 2.965940 4.261735 4.835232 15 S 2.595633 2.595633 3.952267 4.945678 4.945678 16 O 3.651720 3.651720 4.975948 6.013784 6.013784 17 O 3.404789 3.404789 4.618764 5.568829 5.568829 18 H 3.280486 2.163890 2.831055 4.162814 4.827338 19 H 2.163890 3.280487 4.481442 4.827338 4.162814 6 7 8 9 10 6 C 0.000000 7 C 2.554187 0.000000 8 C 3.755585 2.688957 0.000000 9 H 3.907515 4.616629 2.807053 0.000000 10 H 3.415421 5.369571 4.706479 2.486759 0.000000 11 H 2.158771 4.706479 5.369571 4.312472 2.484734 12 H 1.088388 2.807053 4.616629 4.995883 4.312472 13 H 2.965940 1.109559 3.359093 5.262245 5.908673 14 H 4.397256 3.359093 1.109559 3.002439 5.061966 15 S 3.952267 1.780507 1.780507 4.462628 5.967926 16 O 4.975948 2.644230 2.644230 5.391532 7.023580 17 O 4.618764 2.638931 2.638931 5.062534 6.543387 18 H 4.481442 3.569514 1.109178 2.763558 4.913618 19 H 2.831055 1.109178 3.569514 5.387405 5.897503 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.061966 3.002440 0.000000 14 H 5.908674 5.262246 3.738396 0.000000 15 S 5.967926 4.462628 2.430580 2.430580 0.000000 16 O 7.023580 5.391533 2.713437 2.713437 1.446529 17 O 6.543387 5.062533 3.492799 3.492799 1.445823 18 H 5.897503 5.387405 4.366354 1.749671 2.430631 19 H 4.913618 2.763558 1.749671 4.366354 2.430631 16 17 18 19 16 O 0.000000 17 O 2.490736 0.000000 18 H 3.335508 2.738681 0.000000 19 H 3.335508 2.738681 4.280900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219789 0.6808643 0.6048764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2423945354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000152 -0.000001 0.000409 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100780699841 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000051229 -0.000010090 0.000248465 2 6 0.000051234 0.000009306 0.000248510 3 6 0.000048642 -0.000021373 -0.000064448 4 6 0.000038853 0.000009792 -0.000400508 5 6 0.000038850 -0.000008601 -0.000400530 6 6 0.000048653 0.000021542 -0.000064385 7 6 0.000047161 -0.000031620 0.000495964 8 6 0.000047178 0.000030087 0.000496052 9 1 0.000003837 -0.000001895 -0.000005720 10 1 -0.000006793 -0.000003283 -0.000056554 11 1 -0.000006792 0.000003459 -0.000056539 12 1 0.000003838 0.000001910 -0.000005712 13 1 0.000009988 -0.000019751 0.000079123 14 1 0.000009997 0.000019512 0.000079183 15 16 -0.000142752 -0.000000069 0.000072457 16 8 0.000570780 0.000000616 -0.000513602 17 8 -0.000833056 0.000000614 -0.000250610 18 1 0.000009567 -0.000039647 0.000049370 19 1 0.000009587 0.000039490 0.000049484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833056 RMS 0.000203720 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 = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021364080 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 18.07904 # 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 0.734865 -0.709937 -0.167028 2 6 0 0.735259 0.710031 -0.164877 3 6 0 1.939703 1.409201 -0.156959 4 6 0 3.148152 0.697128 -0.144187 5 6 0 3.147764 -0.698438 -0.146301 6 6 0 1.938919 -1.409797 -0.161229 7 6 0 -0.614111 -1.344661 -0.142116 8 6 0 -0.613364 1.345426 -0.138039 9 1 0 1.945722 2.497574 -0.154452 10 1 0 4.091769 1.241443 -0.129982 11 1 0 4.091078 -1.243318 -0.133745 12 1 0 1.944334 -2.498176 -0.162019 13 1 0 -0.833225 -1.876741 -1.090869 14 1 0 -0.832180 1.880502 -1.085175 15 16 0 -1.741646 0.000246 0.157378 16 8 0 -2.774369 0.002068 -0.855544 17 8 0 -2.129424 -0.001757 1.550276 18 1 0 -0.681762 2.133440 0.639654 19 1 0 -0.682948 -2.134990 0.633186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419969 0.000000 3 C 2.437721 1.392690 0.000000 4 C 2.793619 2.413016 1.402698 0.000000 5 C 2.413016 2.793619 2.429335 1.395568 0.000000 6 C 1.392690 2.437721 2.819002 2.429335 1.402698 7 C 1.491051 2.458267 3.755788 4.280599 3.816979 8 C 2.458267 1.491051 2.553933 3.816979 4.280599 9 H 3.428478 2.158852 1.088393 2.165075 3.414596 10 H 3.883048 3.398496 2.158763 1.089447 2.157441 11 H 3.398496 3.883048 3.415379 2.157441 1.089447 12 H 2.158852 3.428478 3.907384 3.414596 2.165075 13 H 2.161902 3.163699 4.399856 4.834498 4.257802 14 H 3.163700 2.161902 2.960920 4.257802 4.834498 15 S 2.596672 2.596672 3.954276 4.948405 4.948405 16 O 3.646330 3.646330 4.968956 6.005447 6.005447 17 O 3.413913 3.413913 4.632845 5.586811 5.586811 18 H 3.277554 2.163634 2.833935 4.164809 4.827269 19 H 2.163634 3.277554 4.479277 4.827270 4.164810 6 7 8 9 10 6 C 0.000000 7 C 2.553933 0.000000 8 C 3.755788 2.690090 0.000000 9 H 3.907384 4.616890 2.806534 0.000000 10 H 3.415379 5.369673 4.706288 2.486761 0.000000 11 H 2.158763 4.706288 5.369673 4.312454 2.484764 12 H 1.088393 2.806534 4.616890 4.995757 4.312454 13 H 2.960920 1.109619 3.367282 5.266314 5.907786 14 H 4.399857 3.367282 1.109619 2.993955 5.056290 15 S 3.954276 1.780394 1.780394 4.464367 5.970920 16 O 4.968956 2.643742 2.643742 5.385011 7.014723 17 O 4.632844 2.638892 2.638892 5.075389 6.562931 18 H 4.479276 3.565519 1.109257 2.768911 4.916766 19 H 2.833935 1.109257 3.565519 5.384323 5.897512 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056290 2.993956 0.000000 14 H 5.907787 5.266315 3.757248 0.000000 15 S 5.970919 4.464367 2.430315 2.430315 0.000000 16 O 7.014723 5.385012 2.711705 2.711705 1.446558 17 O 6.562930 5.075388 3.488746 3.488746 1.445870 18 H 5.897512 5.384322 4.370264 1.749754 2.430322 19 H 4.916766 2.768910 1.749754 4.370265 2.430322 16 17 18 19 16 O 0.000000 17 O 2.490771 0.000000 18 H 3.340265 2.735695 0.000000 19 H 3.340265 2.735695 4.268436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226379 0.6802750 0.6043045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2083019383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000146 -0.000001 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100883662782 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 0.000047738 -0.000010364 0.000231379 2 6 0.000047740 0.000009637 0.000231399 3 6 0.000042669 -0.000021004 -0.000060503 4 6 0.000030309 0.000009659 -0.000373489 5 6 0.000030300 -0.000008543 -0.000373539 6 6 0.000042681 0.000021162 -0.000060454 7 6 0.000043016 -0.000028918 0.000464757 8 6 0.000043031 0.000027490 0.000464836 9 1 0.000003355 -0.000001865 -0.000005353 10 1 -0.000007637 -0.000003271 -0.000052648 11 1 -0.000007634 0.000003433 -0.000052641 12 1 0.000003356 0.000001881 -0.000005359 13 1 0.000009545 -0.000017182 0.000075973 14 1 0.000009556 0.000016937 0.000076023 15 16 -0.000130220 -0.000000068 0.000067737 16 8 0.000545889 0.000000559 -0.000470198 17 8 -0.000771625 0.000000594 -0.000247393 18 1 0.000008955 -0.000038808 0.000044674 19 1 0.000008977 0.000038671 0.000044799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771625 RMS 0.000190317 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 = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.023020628 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 18.32342 # 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 0.735778 -0.709899 -0.160896 2 6 0 0.736173 0.709974 -0.158745 3 6 0 1.940721 1.409139 -0.158571 4 6 0 3.149236 0.697156 -0.154072 5 6 0 3.148848 -0.698436 -0.156186 6 6 0 1.939937 -1.409731 -0.162842 7 6 0 -0.612725 -1.345216 -0.129788 8 6 0 -0.611977 1.345943 -0.125710 9 1 0 1.946699 2.497517 -0.156158 10 1 0 4.092922 1.241482 -0.146501 11 1 0 4.092232 -1.243307 -0.150266 12 1 0 1.945311 -2.498114 -0.163727 13 1 0 -0.831532 -1.886161 -1.073651 14 1 0 -0.830482 1.889867 -1.067930 15 16 0 -1.742491 0.000245 0.157947 16 8 0 -2.764445 0.002080 -0.865875 17 8 0 -2.145071 -0.001747 1.546689 18 1 0 -0.679187 2.127038 0.659142 19 1 0 -0.680370 -2.128648 0.652694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419875 0.000000 3 C 2.437666 1.392755 0.000000 4 C 2.793677 2.413102 1.402658 0.000000 5 C 2.413102 2.793677 2.429291 1.395594 0.000000 6 C 1.392755 2.437666 2.818874 2.429291 1.402658 7 C 1.490992 2.458489 3.755980 4.280680 3.816864 8 C 2.458489 1.490992 2.553691 3.816864 4.280680 9 H 3.428392 2.158863 1.088397 2.165040 3.414569 10 H 3.883106 3.398590 2.158756 1.089446 2.157464 11 H 3.398590 3.883106 3.415339 2.157464 1.089446 12 H 2.158863 3.428392 3.907260 3.414569 2.165040 13 H 2.161753 3.167755 4.402472 4.833804 4.253923 14 H 3.167754 2.161753 2.955943 4.253923 4.833804 15 S 2.597650 2.597650 3.956162 4.950963 4.950963 16 O 3.640806 3.640806 4.961721 5.996784 5.996784 17 O 3.422954 3.422954 4.646741 5.604528 5.604528 18 H 3.274569 2.163389 2.836891 4.166857 4.827206 19 H 2.163389 3.274569 4.477075 4.827206 4.166857 6 7 8 9 10 6 C 0.000000 7 C 2.553691 0.000000 8 C 3.755980 2.691162 0.000000 9 H 3.907260 4.617136 2.806042 0.000000 10 H 3.415339 5.369767 4.706105 2.486763 0.000000 11 H 2.158756 4.706105 5.369767 4.312437 2.484792 12 H 1.088397 2.806042 4.617136 4.995637 4.312437 13 H 2.955943 1.109674 3.375395 5.270388 5.906945 14 H 4.402472 3.375395 1.109674 2.985516 5.050678 15 S 3.956162 1.780289 1.780289 4.466000 5.973727 16 O 4.961721 2.643280 2.643280 5.378269 7.005505 17 O 4.646741 2.638857 2.638857 5.088083 6.582178 18 H 4.477075 3.561373 1.109333 2.774391 4.919989 19 H 2.836891 1.109333 3.561373 5.381183 5.897525 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050678 2.985516 0.000000 14 H 5.906945 5.270388 3.776032 0.000000 15 S 5.973727 4.466000 2.430063 2.430063 0.000000 16 O 7.005505 5.378269 2.710125 2.710125 1.446583 17 O 6.582178 5.088083 3.484621 3.484621 1.445918 18 H 5.897525 5.381183 4.373962 1.749834 2.430034 19 H 4.919989 2.774391 1.749834 4.373962 2.430034 16 17 18 19 16 O 0.000000 17 O 2.490804 0.000000 18 H 3.345060 2.732816 0.000000 19 H 3.345060 2.732816 4.255691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232499 0.6797225 0.6037683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1763176713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000140 -0.000001 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100979670957 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044367 -0.000010587 0.000214670 2 6 0.000044373 0.000009910 0.000214714 3 6 0.000037168 -0.000020655 -0.000056566 4 6 0.000022491 0.000009561 -0.000347011 5 6 0.000022489 -0.000008521 -0.000347020 6 6 0.000037177 0.000020805 -0.000056505 7 6 0.000038977 -0.000026372 0.000433815 8 6 0.000038993 0.000025030 0.000433892 9 1 0.000002911 -0.000001838 -0.000005008 10 1 -0.000008394 -0.000003258 -0.000048834 11 1 -0.000008395 0.000003411 -0.000048818 12 1 0.000002911 0.000001851 -0.000004994 13 1 0.000009125 -0.000014630 0.000072788 14 1 0.000009131 0.000014415 0.000072832 15 16 -0.000118609 -0.000000060 0.000063101 16 8 0.000520165 0.000000502 -0.000428035 17 8 -0.000711602 0.000000565 -0.000243218 18 1 0.000008351 -0.000037914 0.000040045 19 1 0.000008371 0.000037787 0.000040151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711602 RMS 0.000177159 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 13 Maximum DWI gradient std dev = 0.024884495 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 18.56780 # 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 0.736671 -0.709864 -0.154780 2 6 0 0.737065 0.709920 -0.152628 3 6 0 1.941663 1.409081 -0.160190 4 6 0 3.150188 0.697183 -0.163942 5 6 0 3.149800 -0.698434 -0.166056 6 6 0 1.940879 -1.409669 -0.164460 7 6 0 -0.611349 -1.345740 -0.117426 8 6 0 -0.610601 1.346429 -0.113346 9 1 0 1.947602 2.497463 -0.157871 10 1 0 4.093896 1.241519 -0.162988 11 1 0 4.093206 -1.243295 -0.166752 12 1 0 1.946213 -2.498056 -0.165438 13 1 0 -0.829869 -1.895540 -1.056286 14 1 0 -0.828815 1.899194 -1.050536 15 16 0 -1.743278 0.000244 0.158513 16 8 0 -2.754336 0.002093 -0.876100 17 8 0 -2.160623 -0.001737 1.542939 18 1 0 -0.676620 2.120496 0.678639 19 1 0 -0.677800 -2.122167 0.672210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419786 0.000000 3 C 2.437615 1.392817 0.000000 4 C 2.793730 2.413182 1.402621 0.000000 5 C 2.413182 2.793730 2.429249 1.395619 0.000000 6 C 1.392817 2.437615 2.818753 2.429249 1.402621 7 C 1.490936 2.458699 3.756160 4.280754 3.816754 8 C 2.458699 1.490936 2.553462 3.816754 4.280754 9 H 3.428311 2.158874 1.088401 2.165008 3.414543 10 H 3.883160 3.398679 2.158748 1.089445 2.157486 11 H 3.398679 3.883160 3.415301 2.157486 1.089445 12 H 2.158874 3.428311 3.907143 3.414543 2.165008 13 H 2.161617 3.171798 4.405099 4.833150 4.250098 14 H 3.171799 2.161617 2.951012 4.250098 4.833151 15 S 2.598567 2.598567 3.957926 4.953353 4.953353 16 O 3.635150 3.635149 4.954245 5.987797 5.987797 17 O 3.431909 3.431909 4.660451 5.621978 5.621978 18 H 3.271532 2.163155 2.839921 4.168959 4.827149 19 H 2.163155 3.271532 4.474840 4.827149 4.168959 6 7 8 9 10 6 C 0.000000 7 C 2.553463 0.000000 8 C 3.756160 2.692172 0.000000 9 H 3.907143 4.617367 2.805577 0.000000 10 H 3.415301 5.369853 4.705929 2.486765 0.000000 11 H 2.158748 4.705929 5.369853 4.312420 2.484818 12 H 1.088401 2.805577 4.617367 4.995525 4.312421 13 H 2.951012 1.109726 3.383427 5.274464 5.906149 14 H 4.405100 3.383427 1.109726 2.977124 5.045132 15 S 3.957926 1.780190 1.780190 4.467526 5.976347 16 O 4.954245 2.642845 2.642845 5.371307 6.995927 17 O 4.660451 2.638825 2.638825 5.100614 6.601128 18 H 4.474839 3.557074 1.109405 2.779999 4.923288 19 H 2.839921 1.109405 3.557074 5.377988 5.897544 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045132 2.977124 0.000000 14 H 5.906149 5.274465 3.794738 0.000000 15 S 5.976347 4.467526 2.429825 2.429825 0.000000 16 O 6.995927 5.371308 2.708699 2.708699 1.446605 17 O 6.601127 5.100614 3.480426 3.480426 1.445966 18 H 5.897544 5.377987 4.377442 1.749910 2.429765 19 H 4.923288 2.779998 1.749910 4.377442 2.429765 16 17 18 19 16 O 0.000000 17 O 2.490835 0.000000 18 H 3.349888 2.730046 0.000000 19 H 3.349888 2.730046 4.242668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5238162 0.6792067 0.6032677 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1464399395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000133 -0.000001 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101068836451 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041150 -0.000010805 0.000198363 2 6 0.000041154 0.000010184 0.000198373 3 6 0.000032076 -0.000020330 -0.000052621 4 6 0.000015417 0.000009461 -0.000320972 5 6 0.000015411 -0.000008496 -0.000321025 6 6 0.000032089 0.000020471 -0.000052564 7 6 0.000035033 -0.000023954 0.000403131 8 6 0.000035047 0.000022716 0.000403201 9 1 0.000002499 -0.000001812 -0.000004646 10 1 -0.000009078 -0.000003248 -0.000045084 11 1 -0.000009073 0.000003388 -0.000045083 12 1 0.000002501 0.000001825 -0.000004650 13 1 0.000008723 -0.000012137 0.000069574 14 1 0.000008731 0.000011911 0.000069610 15 16 -0.000107908 -0.000000062 0.000058572 16 8 0.000493641 0.000000446 -0.000387070 17 8 -0.000652939 0.000000552 -0.000238131 18 1 0.000007752 -0.000036959 0.000035451 19 1 0.000007774 0.000036849 0.000035571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000652939 RMS 0.000164237 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 = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.027007739 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 18.81218 # 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 0.737542 -0.709832 -0.148677 2 6 0 0.737936 0.709869 -0.146526 3 6 0 1.942529 1.409027 -0.161814 4 6 0 3.151007 0.697210 -0.173798 5 6 0 3.150619 -0.698431 -0.175912 6 6 0 1.941745 -1.409610 -0.166085 7 6 0 -0.609985 -1.346232 -0.105031 8 6 0 -0.609236 1.346883 -0.100950 9 1 0 1.948430 2.497413 -0.159587 10 1 0 4.094692 1.241556 -0.179442 11 1 0 4.094002 -1.243283 -0.183207 12 1 0 1.947041 -2.498001 -0.167155 13 1 0 -0.828235 -1.904876 -1.038775 14 1 0 -0.827175 1.908475 -1.032998 15 16 0 -1.744005 0.000244 0.159075 16 8 0 -2.744043 0.002105 -0.886217 17 8 0 -2.176078 -0.001727 1.539025 18 1 0 -0.674064 2.113817 0.698137 19 1 0 -0.675239 -2.115548 0.691730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419703 0.000000 3 C 2.437567 1.392874 0.000000 4 C 2.793781 2.413258 1.402586 0.000000 5 C 2.413258 2.793781 2.429210 1.395642 0.000000 6 C 1.392874 2.437567 2.818641 2.429210 1.402586 7 C 1.490885 2.458895 3.756328 4.280822 3.816649 8 C 2.458895 1.490885 2.553247 3.816649 4.280822 9 H 3.428235 2.158884 1.088404 2.164977 3.414520 10 H 3.883210 3.398762 2.158741 1.089444 2.157507 11 H 3.398762 3.883210 3.415266 2.157507 1.089444 12 H 2.158884 3.428235 3.907034 3.414520 2.164977 13 H 2.161495 3.175830 4.407737 4.832536 4.246330 14 H 3.175830 2.161495 2.946128 4.246330 4.832536 15 S 2.599422 2.599422 3.959567 4.955573 4.955573 16 O 3.629360 3.629360 4.946529 5.978488 5.978488 17 O 3.440775 3.440775 4.673971 5.639158 5.639158 18 H 3.268443 2.162931 2.843027 4.171116 4.827101 19 H 2.162931 3.268443 4.472569 4.827101 4.171116 6 7 8 9 10 6 C 0.000000 7 C 2.553247 0.000000 8 C 3.756328 2.693118 0.000000 9 H 3.907034 4.617583 2.805141 0.000000 10 H 3.415266 5.369932 4.705762 2.486768 0.000000 11 H 2.158741 4.705762 5.369932 4.312406 2.484842 12 H 1.088404 2.805141 4.617583 4.995420 4.312406 13 H 2.946128 1.109773 3.391373 5.278541 5.905396 14 H 4.407737 3.391373 1.109773 2.968784 5.039655 15 S 3.959567 1.780098 1.780098 4.468946 5.978782 16 O 4.946529 2.642436 2.642436 5.364127 6.985991 17 O 4.673971 2.638799 2.638799 5.112978 6.619776 18 H 4.472569 3.552622 1.109474 2.785733 4.926664 19 H 2.843027 1.109474 3.552622 5.374736 5.897570 11 12 13 14 15 11 H 0.000000 12 H 2.486768 0.000000 13 H 5.039655 2.968784 0.000000 14 H 5.905396 5.278541 3.813355 0.000000 15 S 5.978782 4.468946 2.429601 2.429601 0.000000 16 O 6.985991 5.364127 2.707429 2.707429 1.446622 17 O 6.619777 5.112979 3.476163 3.476163 1.446013 18 H 5.897570 5.374736 4.380699 1.749982 2.429517 19 H 4.926664 2.785733 1.749982 4.380699 2.429517 16 17 18 19 16 O 0.000000 17 O 2.490863 0.000000 18 H 3.354745 2.727392 0.000000 19 H 3.354746 2.727391 4.229370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243378 0.6787275 0.6028026 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1186680622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000127 -0.000001 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101151264805 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038078 -0.000011016 0.000182380 2 6 0.000038079 0.000010440 0.000182411 3 6 0.000027392 -0.000020029 -0.000048690 4 6 0.000009057 0.000009355 -0.000295433 5 6 0.000009051 -0.000008463 -0.000295442 6 6 0.000027398 0.000020157 -0.000048635 7 6 0.000031205 -0.000021704 0.000372694 8 6 0.000031216 0.000020555 0.000372759 9 1 0.000002123 -0.000001787 -0.000004298 10 1 -0.000009678 -0.000003238 -0.000041419 11 1 -0.000009677 0.000003369 -0.000041403 12 1 0.000002123 0.000001800 -0.000004286 13 1 0.000008342 -0.000009660 0.000066324 14 1 0.000008345 0.000009462 0.000066351 15 16 -0.000098087 -0.000000047 0.000054102 16 8 0.000466312 0.000000395 -0.000347288 17 8 -0.000595613 0.000000510 -0.000232083 18 1 0.000007158 -0.000035947 0.000030927 19 1 0.000007177 0.000035847 0.000031029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595613 RMS 0.000151538 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 = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029438589 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 19.05656 # 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 0.738391 -0.709803 -0.142588 2 6 0 0.738786 0.709821 -0.140437 3 6 0 1.943319 1.408977 -0.163444 4 6 0 3.151694 0.697235 -0.183639 5 6 0 3.151306 -0.698428 -0.185754 6 6 0 1.942535 -1.409556 -0.167714 7 6 0 -0.608631 -1.346691 -0.092606 8 6 0 -0.607883 1.347304 -0.088524 9 1 0 1.949184 2.497367 -0.161307 10 1 0 4.095310 1.241592 -0.195865 11 1 0 4.094619 -1.243269 -0.199629 12 1 0 1.947795 -2.497950 -0.168874 13 1 0 -0.826629 -1.914162 -1.021124 14 1 0 -0.825564 1.917707 -1.015317 15 16 0 -1.744674 0.000243 0.159634 16 8 0 -2.733568 0.002118 -0.896224 17 8 0 -2.191433 -0.001717 1.534949 18 1 0 -0.671519 2.107000 0.717631 19 1 0 -0.672691 -2.108792 0.711243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419626 0.000000 3 C 2.437522 1.392928 0.000000 4 C 2.793827 2.413328 1.402553 0.000000 5 C 2.413328 2.793827 2.429174 1.395665 0.000000 6 C 1.392928 2.437522 2.818536 2.429174 1.402553 7 C 1.490837 2.459078 3.756485 4.280884 3.816549 8 C 2.459078 1.490837 2.553046 3.816549 4.280884 9 H 3.428164 2.158893 1.088408 2.164949 3.414498 10 H 3.883257 3.398839 2.158735 1.089443 2.157527 11 H 3.398839 3.883257 3.415233 2.157527 1.089443 12 H 2.158893 3.428164 3.906933 3.414498 2.164949 13 H 2.161387 3.179846 4.410383 4.831959 4.242619 14 H 3.179846 2.161387 2.941294 4.242619 4.831959 15 S 2.600214 2.600214 3.961086 4.957625 4.957625 16 O 3.623438 3.623438 4.938572 5.968859 5.968859 17 O 3.449549 3.449549 4.687299 5.656066 5.656066 18 H 3.265303 2.162719 2.846209 4.173330 4.827061 19 H 2.162719 3.265304 4.470267 4.827062 4.173330 6 7 8 9 10 6 C 0.000000 7 C 2.553046 0.000000 8 C 3.756485 2.693998 0.000000 9 H 3.906933 4.617783 2.804733 0.000000 10 H 3.415233 5.370004 4.705605 2.486770 0.000000 11 H 2.158735 4.705605 5.370003 4.312392 2.484864 12 H 1.088408 2.804733 4.617783 4.995323 4.312392 13 H 2.941294 1.109815 3.399228 5.282614 5.904686 14 H 4.410384 3.399228 1.109815 2.960501 5.034247 15 S 3.961086 1.780014 1.780014 4.470259 5.981032 16 O 4.938572 2.642053 2.642053 5.356728 6.975699 17 O 4.687299 2.638779 2.638779 5.125174 6.638123 18 H 4.470267 3.548017 1.109538 2.791595 4.930119 19 H 2.846209 1.109538 3.548017 5.371431 5.897606 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034247 2.960501 0.000000 14 H 5.904687 5.282614 3.831873 0.000000 15 S 5.981032 4.470259 2.429391 2.429391 0.000000 16 O 6.975699 5.356729 2.706315 2.706315 1.446635 17 O 6.638123 5.125174 3.471836 3.471836 1.446060 18 H 5.897606 5.371431 4.383728 1.750049 2.429290 19 H 4.930119 2.791594 1.750049 4.383728 2.429290 16 17 18 19 16 O 0.000000 17 O 2.490889 0.000000 18 H 3.359629 2.724855 0.000000 19 H 3.359629 2.724855 4.215797 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5248157 0.6782849 0.6023729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0930000607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000121 -0.000001 0.000429 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101227054776 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 32 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035170 -0.000011248 0.000166729 2 6 0.000035173 0.000010724 0.000166744 3 6 0.000023061 -0.000019748 -0.000044749 4 6 0.000003414 0.000009217 -0.000270283 5 6 0.000003407 -0.000008399 -0.000270327 6 6 0.000023073 0.000019870 -0.000044698 7 6 0.000027464 -0.000019588 0.000342491 8 6 0.000027474 0.000018539 0.000342547 9 1 0.000001778 -0.000001766 -0.000003938 10 1 -0.000010208 -0.000003229 -0.000037811 11 1 -0.000010204 0.000003348 -0.000037810 12 1 0.000001780 0.000001777 -0.000003939 13 1 0.000007974 -0.000007245 0.000063041 14 1 0.000007980 0.000007040 0.000063062 15 16 -0.000089109 -0.000000059 0.000049702 16 8 0.000438192 0.000000347 -0.000308645 17 8 -0.000539578 0.000000501 -0.000225115 18 1 0.000006570 -0.000034872 0.000026443 19 1 0.000006591 0.000034790 0.000026555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539578 RMS 0.000139050 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 = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032254709 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 19.30094 # 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 0.739218 -0.709777 -0.136511 2 6 0 0.739613 0.709776 -0.134360 3 6 0 1.944032 1.408931 -0.165076 4 6 0 3.152248 0.697260 -0.193467 5 6 0 3.151860 -0.698423 -0.195582 6 6 0 1.943249 -1.409505 -0.169347 7 6 0 -0.607290 -1.347117 -0.080153 8 6 0 -0.606541 1.347691 -0.076071 9 1 0 1.949863 2.497325 -0.163028 10 1 0 4.095751 1.241627 -0.212257 11 1 0 4.095060 -1.243255 -0.216022 12 1 0 1.948474 -2.497903 -0.170597 13 1 0 -0.825051 -1.923394 -1.003333 14 1 0 -0.823980 1.926884 -0.997500 15 16 0 -1.745284 0.000242 0.160189 16 8 0 -2.722913 0.002130 -0.906121 17 8 0 -2.206687 -0.001706 1.530710 18 1 0 -0.668988 2.100049 0.737113 19 1 0 -0.670156 -2.101901 0.730748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419554 0.000000 3 C 2.437481 1.392978 0.000000 4 C 2.793870 2.413392 1.402522 0.000000 5 C 2.413392 2.793870 2.429140 1.395685 0.000000 6 C 1.392978 2.437481 2.818440 2.429140 1.402522 7 C 1.490793 2.459247 3.756629 4.280940 3.816456 8 C 2.459247 1.490793 2.552860 3.816456 4.280940 9 H 3.428099 2.158902 1.088411 2.164923 3.414478 10 H 3.883300 3.398911 2.158728 1.089442 2.157545 11 H 3.398911 3.883300 3.415202 2.157545 1.089442 12 H 2.158902 3.428099 3.906840 3.414478 2.164923 13 H 2.161292 3.183845 4.413036 4.831420 4.238967 14 H 3.183845 2.161292 2.936511 4.238967 4.831420 15 S 2.600944 2.600944 3.962481 4.959509 4.959509 16 O 3.617384 3.617384 4.930377 5.958910 5.958910 17 O 3.458229 3.458229 4.700431 5.672700 5.672700 18 H 3.262114 2.162518 2.849467 4.175601 4.827033 19 H 2.162518 3.262114 4.467932 4.827033 4.175601 6 7 8 9 10 6 C 0.000000 7 C 2.552860 0.000000 8 C 3.756629 2.694812 0.000000 9 H 3.906840 4.617968 2.804356 0.000000 10 H 3.415202 5.370068 4.705458 2.486772 0.000000 11 H 2.158728 4.705458 5.370068 4.312379 2.484884 12 H 1.088411 2.804356 4.617968 4.995233 4.312379 13 H 2.936511 1.109854 3.406987 5.286682 5.904019 14 H 4.413036 3.406987 1.109854 2.952279 5.028910 15 S 3.962481 1.779936 1.779936 4.471465 5.983096 16 O 4.930377 2.641695 2.641695 5.349114 6.965054 17 O 4.700431 2.638766 2.638766 5.137198 6.656164 18 H 4.467933 3.543259 1.109599 2.797581 4.933653 19 H 2.849468 1.109599 3.543259 5.368073 5.897652 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.028910 2.952279 0.000000 14 H 5.904019 5.286682 3.850282 0.000000 15 S 5.983096 4.471465 2.429195 2.429195 0.000000 16 O 6.965054 5.349114 2.705361 2.705360 1.446644 17 O 6.656165 5.137198 3.467446 3.467446 1.446107 18 H 5.897652 5.368073 4.386525 1.750112 2.429083 19 H 4.933653 2.797582 1.750112 4.386525 2.429083 16 17 18 19 16 O 0.000000 17 O 2.490913 0.000000 18 H 3.364535 2.722441 0.000000 19 H 3.364535 2.722441 4.201955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252509 0.6778788 0.6019786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0694338901 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000115 -0.000001 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101296298216 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032394 -0.000011447 0.000151338 2 6 0.000032396 0.000010969 0.000151439 3 6 0.000019151 -0.000019493 -0.000040845 4 6 -0.000001566 0.000009098 -0.000245571 5 6 -0.000001571 -0.000008350 -0.000245579 6 6 0.000019157 0.000019600 -0.000040772 7 6 0.000023817 -0.000017631 0.000312505 8 6 0.000023827 0.000016669 0.000312548 9 1 0.000001468 -0.000001745 -0.000003593 10 1 -0.000010663 -0.000003221 -0.000034277 11 1 -0.000010662 0.000003330 -0.000034256 12 1 0.000001468 0.000001756 -0.000003581 13 1 0.000007626 -0.000004853 0.000059721 14 1 0.000007625 0.000004676 0.000059735 15 16 -0.000080980 -0.000000034 0.000045440 16 8 0.000409286 0.000000291 -0.000271121 17 8 -0.000484773 0.000000456 -0.000217280 18 1 0.000005991 -0.000033742 0.000022027 19 1 0.000006008 0.000033669 0.000022121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484773 RMS 0.000126766 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 = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035560051 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 19.54532 # 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 0.740023 -0.709753 -0.130445 2 6 0 0.740418 0.709734 -0.128294 3 6 0 1.944669 1.408889 -0.166712 4 6 0 3.152671 0.697285 -0.203280 5 6 0 3.152284 -0.698418 -0.205395 6 6 0 1.943886 -1.409459 -0.170982 7 6 0 -0.605959 -1.347509 -0.067675 8 6 0 -0.605210 1.348045 -0.063591 9 1 0 1.950467 2.497286 -0.164752 10 1 0 4.096014 1.241661 -0.228621 11 1 0 4.095323 -1.243239 -0.232385 12 1 0 1.949078 -2.497859 -0.172319 13 1 0 -0.823498 -1.932567 -0.985410 14 1 0 -0.822423 1.936002 -0.979548 15 16 0 -1.745835 0.000242 0.160740 16 8 0 -2.712080 0.002142 -0.915904 17 8 0 -2.221835 -0.001695 1.526308 18 1 0 -0.666472 2.092964 0.756579 19 1 0 -0.667636 -2.094876 0.750234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419489 0.000000 3 C 2.437444 1.393024 0.000000 4 C 2.793910 2.413451 1.402494 0.000000 5 C 2.413451 2.793910 2.429110 1.395704 0.000000 6 C 1.393024 2.437444 2.818352 2.429110 1.402494 7 C 1.490752 2.459401 3.756760 4.280990 3.816370 8 C 2.459401 1.490752 2.552689 3.816370 4.280990 9 H 3.428039 2.158910 1.088414 2.164899 3.414460 10 H 3.883340 3.398976 2.158723 1.089441 2.157561 11 H 3.398976 3.883340 3.415174 2.157561 1.089441 12 H 2.158910 3.428039 3.906755 3.414460 2.164899 13 H 2.161211 3.187825 4.415693 4.830918 4.235373 14 H 3.187826 2.161212 2.931782 4.235373 4.830918 15 S 2.601610 2.601610 3.963752 4.961224 4.961224 16 O 3.611199 3.611199 4.921945 5.948644 5.948644 17 O 3.466812 3.466812 4.713366 5.689057 5.689057 18 H 3.258874 2.162328 2.852802 4.177931 4.827017 19 H 2.162329 3.258875 4.465568 4.827018 4.177931 6 7 8 9 10 6 C 0.000000 7 C 2.552689 0.000000 8 C 3.756760 2.695557 0.000000 9 H 3.906755 4.618137 2.804010 0.000000 10 H 3.415174 5.370126 4.705323 2.486774 0.000000 11 H 2.158723 4.705323 5.370126 4.312367 2.484903 12 H 1.088414 2.804010 4.618137 4.995151 4.312367 13 H 2.931782 1.109888 3.414646 5.290742 5.903393 14 H 4.415693 3.414646 1.109888 2.944121 5.023646 15 S 3.963752 1.779866 1.779866 4.472563 5.984975 16 O 4.921945 2.641362 2.641362 5.341284 6.954057 17 O 4.713366 2.638760 2.638760 5.149048 6.673899 18 H 4.465568 3.538348 1.109656 2.803693 4.937267 19 H 2.852802 1.109656 3.538349 5.364663 5.897711 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023646 2.944121 0.000000 14 H 5.903393 5.290743 3.868573 0.000000 15 S 5.984975 4.472563 2.429015 2.429015 0.000000 16 O 6.954057 5.341284 2.704565 2.704565 1.446649 17 O 6.673899 5.149048 3.462996 3.462996 1.446153 18 H 5.897711 5.364663 4.389086 1.750170 2.428896 19 H 4.937267 2.803693 1.750170 4.389086 2.428896 16 17 18 19 16 O 0.000000 17 O 2.490935 0.000000 18 H 3.369458 2.720153 0.000000 19 H 3.369458 2.720153 4.187844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256443 0.6775091 0.6016197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0479695780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000108 -0.000001 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101359079975 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000029759 -0.000011640 0.000136298 2 6 0.000029764 0.000011214 0.000136317 3 6 0.000015612 -0.000019257 -0.000036932 4 6 -0.000005884 0.000008976 -0.000221199 5 6 -0.000005889 -0.000008302 -0.000221242 6 6 0.000015625 0.000019360 -0.000036878 7 6 0.000020264 -0.000015824 0.000282716 8 6 0.000020273 0.000014958 0.000282764 9 1 0.000001188 -0.000001727 -0.000003237 10 1 -0.000011050 -0.000003214 -0.000030779 11 1 -0.000011045 0.000003313 -0.000030778 12 1 0.000001191 0.000001736 -0.000003236 13 1 0.000007287 -0.000002523 0.000056366 14 1 0.000007290 0.000002340 0.000056373 15 16 -0.000073627 -0.000000051 0.000041248 16 8 0.000379572 0.000000254 -0.000234687 17 8 -0.000431184 0.000000443 -0.000208523 18 1 0.000005416 -0.000032549 0.000017651 19 1 0.000005436 0.000032494 0.000017757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431184 RMS 0.000114675 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 = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039493264 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 19.78970 # 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 0.740806 -0.709733 -0.124389 2 6 0 0.741201 0.709695 -0.122238 3 6 0 1.945229 1.408852 -0.168349 4 6 0 3.152963 0.697308 -0.213080 5 6 0 3.152575 -0.698412 -0.215195 6 6 0 1.944445 -1.409416 -0.172619 7 6 0 -0.604641 -1.347866 -0.055173 8 6 0 -0.603892 1.348363 -0.051088 9 1 0 1.950996 2.497251 -0.166476 10 1 0 4.096101 1.241694 -0.244956 11 1 0 4.095410 -1.243223 -0.248721 12 1 0 1.949608 -2.497820 -0.174044 13 1 0 -0.821970 -1.941676 -0.967355 14 1 0 -0.820890 1.945054 -0.961467 15 16 0 -1.746328 0.000241 0.161287 16 8 0 -2.701070 0.002153 -0.925573 17 8 0 -2.236876 -0.001684 1.521745 18 1 0 -0.663972 2.085747 0.776021 19 1 0 -0.665132 -2.087719 0.769698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419430 0.000000 3 C 2.437410 1.393065 0.000000 4 C 2.793945 2.413504 1.402468 0.000000 5 C 2.413504 2.793945 2.429082 1.395721 0.000000 6 C 1.393065 2.437410 2.818272 2.429082 1.402468 7 C 1.490716 2.459542 3.756879 4.281035 3.816290 8 C 2.459542 1.490716 2.552533 3.816290 4.281035 9 H 3.427985 2.158917 1.088416 2.164877 3.414444 10 H 3.883376 3.399035 2.158717 1.089441 2.157576 11 H 3.399035 3.883376 3.415148 2.157576 1.089441 12 H 2.158917 3.427985 3.906678 3.414444 2.164877 13 H 2.161144 3.191785 4.418352 4.830451 4.231839 14 H 3.191785 2.161144 2.927108 4.231839 4.830451 15 S 2.602212 2.602212 3.964900 4.962771 4.962771 16 O 3.604884 3.604884 4.913276 5.938062 5.938062 17 O 3.475296 3.475296 4.726101 5.705135 5.705135 18 H 3.255587 2.162151 2.856213 4.180320 4.827015 19 H 2.162151 3.255587 4.463174 4.827015 4.180320 6 7 8 9 10 6 C 0.000000 7 C 2.552533 0.000000 8 C 3.756879 2.696233 0.000000 9 H 3.906678 4.618290 2.803696 0.000000 10 H 3.415148 5.370178 4.705199 2.486776 0.000000 11 H 2.158717 4.705199 5.370178 4.312357 2.484920 12 H 1.088416 2.803696 4.618290 4.995077 4.312357 13 H 2.927108 1.109918 3.422201 5.294792 5.902807 14 H 4.418352 3.422201 1.109918 2.936032 5.018456 15 S 3.964900 1.779802 1.779802 4.473555 5.986669 16 O 4.913276 2.641053 2.641053 5.333241 6.942710 17 O 4.726101 2.638763 2.638763 5.160721 6.691324 18 H 4.463174 3.533285 1.109709 2.809928 4.940963 19 H 2.856213 1.109709 3.533285 5.361203 5.897783 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018456 2.936032 0.000000 14 H 5.902806 5.294792 3.886735 0.000000 15 S 5.986669 4.473555 2.428850 2.428850 0.000000 16 O 6.942710 5.333241 2.703929 2.703929 1.446651 17 O 6.691324 5.160721 3.458489 3.458489 1.446198 18 H 5.897784 5.361204 4.391407 1.750223 2.428729 19 H 4.940963 2.809928 1.750223 4.391407 2.428729 16 17 18 19 16 O 0.000000 17 O 2.490954 0.000000 18 H 3.374396 2.717995 0.000000 19 H 3.374396 2.717995 4.173470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259969 0.6771758 0.6012960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0286063230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000102 -0.000001 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101415477713 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 0.000027255 -0.000011814 0.000121442 2 6 0.000027260 0.000011430 0.000121485 3 6 0.000012468 -0.000019047 -0.000033033 4 6 -0.000009562 0.000008867 -0.000197204 5 6 -0.000009566 -0.000008265 -0.000197212 6 6 0.000012476 0.000019140 -0.000032974 7 6 0.000016806 -0.000014184 0.000253117 8 6 0.000016814 0.000013405 0.000253156 9 1 0.000000942 -0.000001711 -0.000002891 10 1 -0.000011363 -0.000003207 -0.000027355 11 1 -0.000011363 0.000003297 -0.000027341 12 1 0.000000942 0.000001719 -0.000002883 13 1 0.000006965 -0.000000221 0.000052972 14 1 0.000006963 0.000000065 0.000052973 15 16 -0.000067028 -0.000000028 0.000037141 16 8 0.000349038 0.000000202 -0.000199354 17 8 -0.000378767 0.000000398 -0.000198818 18 1 0.000004853 -0.000031301 0.000013345 19 1 0.000004868 0.000031257 0.000013433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378767 RMS 0.000102769 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 = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044250028 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 20.03409 # 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 0.741566 -0.709716 -0.118341 2 6 0 0.741961 0.709659 -0.116190 3 6 0 1.945712 1.408819 -0.169987 4 6 0 3.153123 0.697330 -0.222866 5 6 0 3.152735 -0.698405 -0.224980 6 6 0 1.944928 -1.409378 -0.174257 7 6 0 -0.603335 -1.348188 -0.042650 8 6 0 -0.602586 1.348646 -0.038564 9 1 0 1.951451 2.497221 -0.168200 10 1 0 4.096011 1.241726 -0.261265 11 1 0 4.095321 -1.243205 -0.265029 12 1 0 1.950063 -2.497784 -0.175768 13 1 0 -0.820467 -1.950715 -0.949176 14 1 0 -0.819382 1.954039 -0.943259 15 16 0 -1.746762 0.000240 0.161830 16 8 0 -2.689884 0.002165 -0.935125 17 8 0 -2.251807 -0.001673 1.517020 18 1 0 -0.661491 2.078399 0.795434 19 1 0 -0.662647 -2.080433 0.789132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419376 0.000000 3 C 2.437380 1.393103 0.000000 4 C 2.793977 2.413552 1.402445 0.000000 5 C 2.413552 2.793977 2.429057 1.395737 0.000000 6 C 1.393103 2.437380 2.818200 2.429057 1.402445 7 C 1.490683 2.459667 3.756986 4.281075 3.816219 8 C 2.459667 1.490683 2.552393 3.816219 4.281075 9 H 3.427937 2.158923 1.088419 2.164857 3.414429 10 H 3.883408 3.399088 2.158713 1.089440 2.157590 11 H 3.399088 3.883408 3.415126 2.157590 1.089440 12 H 2.158923 3.427937 3.906609 3.414429 2.164857 13 H 2.161091 3.195721 4.421012 4.830019 4.228365 14 H 3.195722 2.161091 2.922491 4.228365 4.830020 15 S 2.602750 2.602750 3.965924 4.964151 4.964151 16 O 3.598439 3.598439 4.904372 5.927166 5.927166 17 O 3.483678 3.483678 4.738633 5.720933 5.720932 18 H 3.252251 2.161986 2.859699 4.182769 4.827028 19 H 2.161986 3.252252 4.460753 4.827028 4.182769 6 7 8 9 10 6 C 0.000000 7 C 2.552393 0.000000 8 C 3.756986 2.696838 0.000000 9 H 3.906609 4.618427 2.803414 0.000000 10 H 3.415126 5.370224 4.705087 2.486778 0.000000 11 H 2.158713 4.705087 5.370224 4.312347 2.484934 12 H 1.088419 2.803414 4.618427 4.995010 4.312347 13 H 2.922492 1.109943 3.429646 5.298829 5.902259 14 H 4.421012 3.429647 1.109943 2.928016 5.013342 15 S 3.965924 1.779746 1.779746 4.474439 5.988179 16 O 4.904372 2.640767 2.640767 5.324986 6.931016 17 O 4.738632 2.638775 2.638775 5.172215 6.708437 18 H 4.460753 3.528069 1.109757 2.816286 4.944740 19 H 2.859699 1.109757 3.528069 5.357695 5.897872 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013342 2.928016 0.000000 14 H 5.902259 5.298829 3.904759 0.000000 15 S 5.988179 4.474439 2.428700 2.428700 0.000000 16 O 6.931016 5.324986 2.703453 2.703453 1.446649 17 O 6.708437 5.172215 3.453928 3.453928 1.446241 18 H 5.897872 5.357695 4.393484 1.750271 2.428582 19 H 4.944740 2.816285 1.750271 4.393484 2.428582 16 17 18 19 16 O 0.000000 17 O 2.490972 0.000000 18 H 3.379344 2.715970 0.000000 19 H 3.379344 2.715970 4.158837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5263093 0.6768787 0.6010075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0113428801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000096 -0.000001 0.000441 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101465561783 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 0.000024897 -0.000011979 0.000106830 2 6 0.000024892 0.000011641 0.000106861 3 6 0.000009684 -0.000018862 -0.000029153 4 6 -0.000012598 0.000008751 -0.000173495 5 6 -0.000012612 -0.000008213 -0.000173526 6 6 0.000009695 0.000018937 -0.000029095 7 6 0.000013436 -0.000012696 0.000223678 8 6 0.000013440 0.000012020 0.000223720 9 1 0.000000723 -0.000001694 -0.000002548 10 1 -0.000011617 -0.000003205 -0.000023957 11 1 -0.000011609 0.000003281 -0.000023966 12 1 0.000000726 0.000001704 -0.000002542 13 1 0.000006649 0.000002015 0.000049541 14 1 0.000006651 -0.000002179 0.000049533 15 16 -0.000061180 -0.000000039 0.000033065 16 8 0.000317701 0.000000164 -0.000165046 17 8 -0.000327491 0.000000386 -0.000188160 18 1 0.000004297 -0.000029991 0.000009080 19 1 0.000004316 0.000029961 0.000009178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327491 RMS 0.000091047 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 = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.050138963 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 20.27847 # 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 0.742303 -0.709702 -0.112300 2 6 0 0.742698 0.709626 -0.110150 3 6 0 1.946117 1.408789 -0.171625 4 6 0 3.153151 0.697352 -0.232638 5 6 0 3.152763 -0.698397 -0.234753 6 6 0 1.945334 -1.409345 -0.175895 7 6 0 -0.602042 -1.348474 -0.030108 8 6 0 -0.601292 1.348894 -0.026021 9 1 0 1.951831 2.497194 -0.169922 10 1 0 4.095746 1.241757 -0.277547 11 1 0 4.095055 -1.243187 -0.281312 12 1 0 1.950442 -2.497752 -0.177491 13 1 0 -0.818987 -1.959682 -0.930874 14 1 0 -0.817897 1.962948 -0.924931 15 16 0 -1.747137 0.000240 0.162368 16 8 0 -2.678526 0.002175 -0.944560 17 8 0 -2.266625 -0.001661 1.512133 18 1 0 -0.659029 2.070925 0.814809 19 1 0 -0.660181 -2.073018 0.808532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419330 0.000000 3 C 2.437354 1.393136 0.000000 4 C 2.794006 2.413594 1.402425 0.000000 5 C 2.413594 2.794006 2.429035 1.395751 0.000000 6 C 1.393136 2.437354 2.818137 2.429035 1.402425 7 C 1.490654 2.459778 3.757079 4.281109 3.816155 8 C 2.459778 1.490654 2.552270 3.816155 4.281109 9 H 3.427894 2.158929 1.088421 2.164840 3.414417 10 H 3.883436 3.399135 2.158708 1.089440 2.157602 11 H 3.399135 3.883436 3.415106 2.157602 1.089440 12 H 2.158929 3.427894 3.906548 3.414417 2.164840 13 H 2.161051 3.199634 4.423671 4.829622 4.224953 14 H 3.199633 2.161051 2.917934 4.224953 4.829622 15 S 2.603224 2.603224 3.966824 4.965362 4.965362 16 O 3.591865 3.591865 4.895234 5.915958 5.915958 17 O 3.491956 3.491956 4.750959 5.736446 5.736447 18 H 3.248869 2.161834 2.863261 4.185280 4.827058 19 H 2.161834 3.248869 4.458305 4.827057 4.185280 6 7 8 9 10 6 C 0.000000 7 C 2.552270 0.000000 8 C 3.757079 2.697371 0.000000 9 H 3.906548 4.618547 2.803166 0.000000 10 H 3.415106 5.370264 4.704988 2.486780 0.000000 11 H 2.158708 4.704988 5.370264 4.312339 2.484948 12 H 1.088421 2.803166 4.618547 4.994952 4.312339 13 H 2.917934 1.109964 3.436979 5.302851 5.901750 14 H 4.423671 3.436979 1.109964 2.920077 5.008304 15 S 3.966824 1.779696 1.779696 4.475216 5.989505 16 O 4.895234 2.640504 2.640504 5.316520 6.918976 17 O 4.750959 2.638797 2.638797 5.183527 6.725237 18 H 4.458305 3.522702 1.109801 2.822763 4.948601 19 H 2.863262 1.109801 3.522701 5.354140 5.897978 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008304 2.920077 0.000000 14 H 5.901750 5.302850 3.922635 0.000000 15 S 5.989505 4.475216 2.428566 2.428566 0.000000 16 O 6.918976 5.316519 2.703138 2.703138 1.446644 17 O 6.725237 5.183528 3.449317 3.449317 1.446284 18 H 5.897978 5.354140 4.395315 1.750313 2.428456 19 H 4.948601 2.822763 1.750313 4.395315 2.428456 16 17 18 19 16 O 0.000000 17 O 2.490987 0.000000 18 H 3.384298 2.714081 0.000000 19 H 3.384298 2.714081 4.143948 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265822 0.6766178 0.6007543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9961776478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000089 -0.000001 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101509395145 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000022654 -0.000012123 0.000092400 2 6 0.000022662 0.000011828 0.000092449 3 6 0.000007285 -0.000018691 -0.000025296 4 6 -0.000015032 0.000008648 -0.000150092 5 6 -0.000015035 -0.000008188 -0.000150102 6 6 0.000007293 0.000018765 -0.000025229 7 6 0.000010152 -0.000011390 0.000194392 8 6 0.000010157 0.000010793 0.000194422 9 1 0.000000537 -0.000001683 -0.000002211 10 1 -0.000011797 -0.000003199 -0.000020625 11 1 -0.000011798 0.000003269 -0.000020609 12 1 0.000000536 0.000001689 -0.000002206 13 1 0.000006345 0.000004225 0.000046069 14 1 0.000006341 -0.000004359 0.000046056 15 16 -0.000056058 -0.000000017 0.000029065 16 8 0.000285541 0.000000116 -0.000131755 17 8 -0.000277305 0.000000333 -0.000176576 18 1 0.000003753 -0.000028625 0.000004885 19 1 0.000003767 0.000028608 0.000004963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285541 RMS 0.000079513 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 = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057641610 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 20.52285 # 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 0.743018 -0.709691 -0.106266 2 6 0 0.743412 0.709596 -0.104115 3 6 0 1.946446 1.408765 -0.173263 4 6 0 3.153048 0.697373 -0.242397 5 6 0 3.152660 -0.698388 -0.244511 6 6 0 1.945663 -1.409315 -0.177532 7 6 0 -0.600761 -1.348724 -0.017549 8 6 0 -0.600011 1.349105 -0.013461 9 1 0 1.952136 2.497171 -0.171644 10 1 0 4.095305 1.241788 -0.293806 11 1 0 4.094614 -1.243168 -0.297570 12 1 0 1.950747 -2.497724 -0.179211 13 1 0 -0.817530 -1.968570 -0.912456 14 1 0 -0.816435 1.971781 -0.906485 15 16 0 -1.747454 0.000239 0.162902 16 8 0 -2.666996 0.002187 -0.953875 17 8 0 -2.281329 -0.001649 1.507086 18 1 0 -0.656589 2.063325 0.834145 19 1 0 -0.657737 -2.065478 0.827889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419289 0.000000 3 C 2.437331 1.393164 0.000000 4 C 2.794030 2.413631 1.402407 0.000000 5 C 2.413631 2.794030 2.429016 1.395762 0.000000 6 C 1.393164 2.437331 2.818083 2.429016 1.402407 7 C 1.490630 2.459874 3.757160 4.281139 3.816100 8 C 2.459874 1.490630 2.552164 3.816100 4.281139 9 H 3.427857 2.158934 1.088422 2.164825 3.414406 10 H 3.883461 3.399175 2.158705 1.089439 2.157612 11 H 3.399175 3.883461 3.415088 2.157612 1.089439 12 H 2.158934 3.427857 3.906496 3.414406 2.164825 13 H 2.161025 3.203519 4.426326 4.829257 4.221602 14 H 3.203519 2.161025 2.913437 4.221602 4.829257 15 S 2.603632 2.603632 3.967599 4.966405 4.966405 16 O 3.585165 3.585165 4.885863 5.904439 5.904439 17 O 3.500128 3.500129 4.763078 5.751676 5.751675 18 H 3.245441 2.161693 2.866899 4.187852 4.827104 19 H 2.161693 3.245442 4.455832 4.827105 4.187852 6 7 8 9 10 6 C 0.000000 7 C 2.552164 0.000000 8 C 3.757160 2.697832 0.000000 9 H 3.906496 4.618651 2.802951 0.000000 10 H 3.415088 5.370298 4.704902 2.486782 0.000000 11 H 2.158705 4.704902 5.370298 4.312332 2.484959 12 H 1.088422 2.802951 4.618651 4.994901 4.312332 13 H 2.913437 1.109980 3.444194 5.306854 5.901277 14 H 4.426326 3.444195 1.109980 2.912217 5.003344 15 S 3.967599 1.779654 1.779654 4.475886 5.990647 16 O 4.885864 2.640264 2.640264 5.307844 6.906592 17 O 4.763078 2.638831 2.638831 5.194657 6.741721 18 H 4.455831 3.517184 1.109841 2.829360 4.952544 19 H 2.866899 1.109841 3.517184 5.350539 5.898102 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003344 2.912218 0.000000 14 H 5.901278 5.306854 3.940356 0.000000 15 S 5.990647 4.475886 2.428448 2.428448 0.000000 16 O 6.906592 5.307844 2.702984 2.702984 1.446635 17 O 6.741721 5.194657 3.444657 3.444657 1.446325 18 H 5.898102 5.350539 4.396896 1.750350 2.428349 19 H 4.952544 2.829360 1.750350 4.396897 2.428349 16 17 18 19 16 O 0.000000 17 O 2.491000 0.000000 18 H 3.389254 2.712333 0.000000 19 H 3.389254 2.712333 4.128808 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268162 0.6763931 0.6005361 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9831076501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000083 -0.000001 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101547033264 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 0.000020540 -0.000012229 0.000078148 2 6 0.000020546 0.000011984 0.000078179 3 6 0.000005261 -0.000018550 -0.000021442 4 6 -0.000016860 0.000008568 -0.000126920 5 6 -0.000016865 -0.000008173 -0.000126958 6 6 0.000005274 0.000018611 -0.000021399 7 6 0.000006940 -0.000010228 0.000165233 8 6 0.000006947 0.000009724 0.000165265 9 1 0.000000377 -0.000001672 -0.000001872 10 1 -0.000011919 -0.000003197 -0.000017315 11 1 -0.000011915 0.000003256 -0.000017311 12 1 0.000000380 0.000001677 -0.000001868 13 1 0.000006050 0.000006366 0.000042556 14 1 0.000006048 -0.000006507 0.000042537 15 16 -0.000051694 -0.000000036 0.000025184 16 8 0.000252574 0.000000086 -0.000099419 17 8 -0.000228130 0.000000323 -0.000164141 18 1 0.000003215 -0.000027200 0.000000726 19 1 0.000003232 0.000027197 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252574 RMS 0.000068188 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 = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.067541085 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 20.76724 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001414 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 0.697214 -0.731437 -0.668159 2 6 0 0.698063 0.733934 -0.666288 3 6 0 1.847434 1.413967 -0.075612 4 6 0 2.896656 0.723575 0.427441 5 6 0 2.895663 -0.726746 0.425707 6 6 0 1.845548 -1.414480 -0.079156 7 6 0 -0.430327 -1.419265 -1.025079 8 6 0 -0.428288 1.424342 -1.021646 9 1 0 1.830039 2.503851 -0.074257 10 1 0 3.764700 1.228755 0.849867 11 1 0 3.762955 -1.234135 0.847028 12 1 0 1.826735 -2.504342 -0.080634 13 1 0 -1.142221 -1.085532 -1.774564 14 1 0 -1.142007 1.093278 -1.770472 15 16 0 -1.775467 -0.000226 0.358999 16 8 0 -3.084342 0.000180 -0.202260 17 8 0 -1.377790 -0.003058 1.724146 18 1 0 -0.542188 2.478036 -0.794722 19 1 0 -0.545916 -2.473384 -0.800954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465372 0.000000 3 C 2.505369 1.460273 0.000000 4 C 2.855686 2.455639 1.352985 0.000000 5 C 2.455554 2.855781 2.435724 1.450322 0.000000 6 C 1.460186 2.505420 2.828449 2.435723 1.352999 7 C 1.368155 2.457287 3.757244 4.215494 3.694127 8 C 2.457456 1.368067 2.464549 3.694073 4.215526 9 H 3.478951 2.182768 1.090024 2.135123 3.438353 10 H 3.944139 3.456565 2.136989 1.089565 2.181541 11 H 3.456482 3.944235 3.396016 2.181549 1.089565 12 H 2.182704 3.478983 3.918366 3.438360 2.135144 13 H 2.175554 2.815205 4.251114 4.943098 4.612422 14 H 2.815566 2.175823 3.451398 4.612841 4.943528 15 S 2.775585 2.776428 3.913341 4.728350 4.727762 16 O 3.879754 3.880760 5.131983 6.057405 6.056668 17 O 3.249508 3.250615 3.955902 4.525519 4.524607 18 H 3.442797 2.143970 2.712869 4.049378 4.855810 19 H 2.144151 3.442747 4.622309 4.856007 4.049680 6 7 8 9 10 6 C 0.000000 7 C 2.464630 0.000000 8 C 3.757330 2.843609 0.000000 9 H 3.918364 4.626462 2.676365 0.000000 10 H 3.396016 5.303365 4.595864 2.494551 0.000000 11 H 2.137006 4.595941 5.303392 4.307837 2.462892 12 H 1.090025 2.676509 4.626574 5.008198 4.307848 13 H 3.450997 1.086231 2.715889 4.960751 6.026727 14 H 4.251457 2.715689 1.086158 3.701341 5.564199 15 S 3.912012 2.395568 2.398012 4.411098 5.696033 16 O 5.130325 3.120201 3.123180 5.516874 7.037453 17 O 3.953974 3.234435 3.237036 4.450732 5.359751 18 H 4.622228 3.905704 1.083854 2.479355 4.776469 19 H 2.713184 1.083863 3.905740 5.562923 5.917132 11 12 13 14 15 11 H 0.000000 12 H 2.494581 0.000000 13 H 5.563775 3.700962 0.000000 14 H 6.027173 4.961033 2.178814 0.000000 15 S 5.695158 4.409051 2.476081 2.476220 0.000000 16 O 7.036336 5.514173 2.724471 2.725219 1.424137 17 O 5.358372 4.447767 3.669907 3.670137 1.421894 18 H 5.916909 5.562895 3.744215 1.797060 2.998971 19 H 4.776815 2.479777 1.797116 3.743843 2.995629 16 17 18 19 16 O 0.000000 17 O 2.573591 0.000000 18 H 3.599073 3.633009 0.000000 19 H 3.594518 3.629140 4.951425 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9902078 0.6991967 0.6531172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4168994293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= -0.014231 0.000081 -0.026982 Rot= 0.999997 0.000083 0.002406 0.000004 Ang= 0.28 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) = 0.377438444690E-02 A.U. after 18 cycles NFock= 17 Conv=0.89D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=8.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=2.91D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.66D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=7.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.30D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.91D-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 0.000105816 -0.000137794 -0.000128392 2 6 0.000139488 0.000157348 -0.000154084 3 6 -0.000051814 0.000158328 0.000049011 4 6 0.000096225 -0.000039187 0.000131061 5 6 0.000098041 0.000036842 0.000122988 6 6 -0.000030768 -0.000162531 0.000060790 7 6 0.001464467 -0.001517219 -0.002373587 8 6 0.001431391 0.001488694 -0.002275212 9 1 0.000013683 0.000014377 0.000014543 10 1 0.000000543 -0.000011406 0.000024077 11 1 0.000002269 0.000011481 0.000020007 12 1 0.000011355 -0.000014864 0.000022612 13 1 0.000089241 -0.000109148 0.000246599 14 1 0.000125219 0.000106119 0.000220685 15 16 -0.003877735 0.000006462 0.004224238 16 8 -0.000428266 0.000008203 -0.000422568 17 8 0.000269213 -0.000000725 0.000975945 18 1 0.000266952 0.000150616 -0.000384695 19 1 0.000274681 -0.000145595 -0.000374019 ------------------------------------------------------------------- Cartesian Forces: Max 0.004224238 RMS 0.000979238 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 = 0.000007947 at pt 13 Maximum DWI gradient std dev = 0.070942409 at pt 15 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.24430 # 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 0.695816 -0.733586 -0.669678 2 6 0 0.696720 0.736101 -0.667793 3 6 0 1.848437 1.414533 -0.074659 4 6 0 2.896469 0.724367 0.427928 5 6 0 2.895493 -0.727527 0.426157 6 6 0 1.846545 -1.415039 -0.078167 7 6 0 -0.418772 -1.427618 -1.038245 8 6 0 -0.416910 1.432520 -1.034508 9 1 0 1.830975 2.504516 -0.073153 10 1 0 3.764853 1.228394 0.851067 11 1 0 3.763179 -1.233763 0.848088 12 1 0 1.827602 -2.504999 -0.079333 13 1 0 -1.147760 -1.084942 -1.766247 14 1 0 -1.146968 1.092436 -1.762556 15 16 0 -1.783986 -0.000187 0.368292 16 8 0 -3.086338 0.000229 -0.204057 17 8 0 -1.376715 -0.003055 1.728622 18 1 0 -0.525818 2.488778 -0.817918 19 1 0 -0.529074 -2.484290 -0.824330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469689 0.000000 3 C 2.509383 1.462371 0.000000 4 C 2.858889 2.457568 1.351775 0.000000 5 C 2.457533 2.858939 2.436301 1.451895 0.000000 6 C 1.462341 2.509414 2.829575 2.436295 1.351779 7 C 1.363755 2.462364 3.761191 4.215629 3.690386 8 C 2.462372 1.363691 2.460372 3.690350 4.215609 9 H 3.482777 2.183443 1.090124 2.134312 3.439274 10 H 3.947281 3.458718 2.136415 1.089578 2.182192 11 H 3.458686 3.947332 3.395758 2.182199 1.089578 12 H 2.183426 3.482801 3.919590 3.439272 2.134318 13 H 2.173634 2.815120 4.252769 4.944067 4.613271 14 H 2.815065 2.173630 3.453287 4.613359 4.944109 15 S 2.786516 2.787381 3.923281 4.736581 4.736021 16 O 3.880718 3.881763 5.135076 6.059518 6.058803 17 O 3.252830 3.253965 3.957649 4.525600 4.524714 18 H 3.449348 2.142199 2.709894 4.046892 4.857747 19 H 2.142250 3.449346 4.627676 4.857775 4.046924 6 7 8 9 10 6 C 0.000000 7 C 2.460400 0.000000 8 C 3.761171 2.860141 0.000000 9 H 3.919589 4.631894 2.669526 0.000000 10 H 3.395750 5.303454 4.591754 2.494505 0.000000 11 H 2.136421 4.591791 5.303431 4.307763 2.462159 12 H 1.090125 2.669543 4.631873 5.009519 4.307761 13 H 3.453178 1.085743 2.721617 4.962221 6.027904 14 H 4.252730 2.721317 1.085678 3.703539 5.565564 15 S 3.921974 2.424812 2.426807 4.419995 5.703692 16 O 5.133436 3.138554 3.141170 5.519833 7.039921 17 O 3.955703 3.256161 3.258372 4.452368 5.359318 18 H 4.627648 3.924049 1.083722 2.471720 4.773253 19 H 2.709912 1.083735 3.924048 5.569765 5.918512 11 12 13 14 15 11 H 0.000000 12 H 2.494515 0.000000 13 H 5.565449 3.703380 0.000000 14 H 6.027952 4.962141 2.177381 0.000000 15 S 5.702890 4.417920 2.477445 2.477929 0.000000 16 O 7.038865 5.517113 2.715901 2.717166 1.422569 17 O 5.358030 4.449278 3.665652 3.666225 1.419991 18 H 5.918478 5.569731 3.749348 1.796647 3.030681 19 H 4.773284 2.471715 1.796707 3.749003 3.027857 16 17 18 19 16 O 0.000000 17 O 2.580323 0.000000 18 H 3.622977 3.663076 0.000000 19 H 3.619001 3.659588 4.973073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9748067 0.6971747 0.6516429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1093966112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000261 -0.000004 -0.000273 Rot= 1.000000 0.000002 0.000018 -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) = 0.319045617772E-02 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.39D-05 Max=7.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.56D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057227 -0.000361542 -0.000335893 2 6 -0.000057568 0.000356470 -0.000327874 3 6 0.000143606 0.000160618 0.000191622 4 6 0.000020322 0.000086058 0.000165458 5 6 0.000021078 -0.000084046 0.000164299 6 6 0.000142783 -0.000160366 0.000194269 7 6 0.002753624 -0.002281841 -0.003677856 8 6 0.002738744 0.002273644 -0.003641624 9 1 0.000021322 0.000013945 0.000034412 10 1 0.000002250 -0.000010620 0.000024591 11 1 0.000002382 0.000010789 0.000024341 12 1 0.000021382 -0.000013992 0.000034964 13 1 0.000012737 -0.000083182 0.000247688 14 1 0.000005612 0.000077902 0.000242953 15 16 -0.006226300 0.000011540 0.006803485 16 8 -0.000704009 0.000007030 -0.000616805 17 8 0.000348368 -0.000002053 0.001641577 18 1 0.000404094 0.000214814 -0.000582478 19 1 0.000406803 -0.000215168 -0.000587129 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803485 RMS 0.001583685 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 = 0.000003120 at pt 14 Maximum DWI gradient std dev = 0.030962412 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.48861 # 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 0.694838 -0.735417 -0.671182 2 6 0 0.695738 0.737922 -0.669274 3 6 0 1.849358 1.414982 -0.073781 4 6 0 2.896359 0.725001 0.428468 5 6 0 2.895383 -0.728154 0.426695 6 6 0 1.847470 -1.415492 -0.077280 7 6 0 -0.407585 -1.435549 -1.051501 8 6 0 -0.405780 1.440423 -1.047661 9 1 0 1.831786 2.505042 -0.071735 10 1 0 3.764985 1.228081 0.852248 11 1 0 3.763316 -1.233442 0.849269 12 1 0 1.828421 -2.505530 -0.077894 13 1 0 -1.151850 -1.085224 -1.759539 14 1 0 -1.151081 1.092672 -1.755819 15 16 0 -1.792567 -0.000176 0.377704 16 8 0 -3.088347 0.000244 -0.205716 17 8 0 -1.375844 -0.003063 1.733301 18 1 0 -0.508453 2.499411 -0.842388 19 1 0 -0.511634 -2.494934 -0.848929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473340 0.000000 3 C 2.512771 1.464193 0.000000 4 C 2.861598 2.459255 1.350755 0.000000 5 C 2.459225 2.861637 2.436735 1.453156 0.000000 6 C 1.464166 2.512794 2.830477 2.436731 1.350758 7 C 1.360207 2.467265 3.765004 4.215961 3.687149 8 C 2.467260 1.360156 2.456570 3.687127 4.215938 9 H 3.486052 2.184118 1.090204 2.133557 3.439946 10 H 3.949932 3.460572 2.135904 1.089582 2.182695 11 H 3.460543 3.949972 3.395498 2.182701 1.089583 12 H 2.184102 3.486070 3.920570 3.439945 2.133561 13 H 2.171899 2.815337 4.254417 4.944925 4.613807 14 H 2.815273 2.171904 3.454818 4.613898 4.944962 15 S 2.797843 2.798681 3.933209 4.744943 4.744389 16 O 3.882054 3.883086 5.138076 6.061697 6.060985 17 O 3.256625 3.257742 3.959587 4.525968 4.525082 18 H 3.455624 2.140768 2.706662 4.044299 4.859409 19 H 2.140810 3.455630 4.632773 4.859438 4.044316 6 7 8 9 10 6 C 0.000000 7 C 2.456579 0.000000 8 C 3.764973 2.875975 0.000000 9 H 3.920569 4.637131 2.663184 0.000000 10 H 3.395491 5.303727 4.588030 2.494320 0.000000 11 H 2.135907 4.588048 5.303702 4.307588 2.461525 12 H 1.090205 2.663173 4.637095 5.010577 4.307585 13 H 3.454706 1.085346 2.728055 4.963948 6.028936 14 H 4.254372 2.727774 1.085307 3.705189 5.566691 15 S 3.931920 2.453793 2.455641 4.428775 5.711408 16 O 5.136448 3.156476 3.158980 5.522651 7.042374 17 O 3.957640 3.277906 3.280004 4.453946 5.359113 18 H 4.632735 3.941804 1.083575 2.463871 4.769732 19 H 2.706660 1.083585 3.941793 5.576326 5.919823 11 12 13 14 15 11 H 0.000000 12 H 2.494325 0.000000 13 H 5.566570 3.705026 0.000000 14 H 6.028978 4.963862 2.177900 0.000000 15 S 5.710617 4.426728 2.481060 2.481480 0.000000 16 O 7.041325 5.519950 2.709728 2.710944 1.421065 17 O 5.357827 4.450853 3.663493 3.664030 1.418206 18 H 5.919790 5.576278 3.755627 1.796174 3.063578 19 H 4.769741 2.463831 1.796209 3.755297 3.060920 16 17 18 19 16 O 0.000000 17 O 2.586980 0.000000 18 H 3.647882 3.694444 0.000000 19 H 3.644048 3.691097 4.994350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9595780 0.6950703 0.6501728 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7977102197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000299 -0.000001 -0.000325 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.239162789615E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.18D-05 Max=2.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.87D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.20D-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 -0.000081867 -0.000413072 -0.000428826 2 6 -0.000083373 0.000409826 -0.000422888 3 6 0.000207324 0.000147616 0.000217555 4 6 0.000025650 0.000104574 0.000217278 5 6 0.000026481 -0.000102841 0.000217580 6 6 0.000208836 -0.000148699 0.000220247 7 6 0.003403667 -0.002603010 -0.004507973 8 6 0.003386248 0.002596106 -0.004474534 9 1 0.000023120 0.000012950 0.000042065 10 1 0.000000596 -0.000010417 0.000036428 11 1 0.000000755 0.000010670 0.000036497 12 1 0.000023352 -0.000013113 0.000042647 13 1 0.000007705 -0.000090315 0.000218742 14 1 0.000007551 0.000089068 0.000219362 15 16 -0.007659035 0.000008580 0.008426276 16 8 -0.000870852 0.000005829 -0.000706261 17 8 0.000346629 -0.000003769 0.002122096 18 1 0.000512620 0.000252884 -0.000736564 19 1 0.000514594 -0.000252864 -0.000739729 ------------------------------------------------------------------- Cartesian Forces: Max 0.008426276 RMS 0.001943852 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 = 0.000002240 at pt 67 Maximum DWI gradient std dev = 0.016485735 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.73294 # 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 0.694200 -0.736927 -0.672642 2 6 0 0.695096 0.739425 -0.670717 3 6 0 1.850221 1.415319 -0.073040 4 6 0 2.896330 0.725493 0.429101 5 6 0 2.895356 -0.728642 0.427330 6 6 0 1.848339 -1.415832 -0.076532 7 6 0 -0.396716 -1.442964 -1.064960 8 6 0 -0.394959 1.447821 -1.061027 9 1 0 1.832529 2.505439 -0.070290 10 1 0 3.765011 1.227815 0.853660 11 1 0 3.763347 -1.233167 0.850687 12 1 0 1.829174 -2.505933 -0.076431 13 1 0 -1.154523 -1.086235 -1.754581 14 1 0 -1.153754 1.093662 -1.750833 15 16 0 -1.801212 -0.000168 0.387263 16 8 0 -3.090360 0.000255 -0.207253 17 8 0 -1.375173 -0.003072 1.738233 18 1 0 -0.490286 2.509691 -0.868175 19 1 0 -0.493411 -2.505207 -0.874823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476354 0.000000 3 C 2.515565 1.465730 0.000000 4 C 2.863894 2.460737 1.349944 0.000000 5 C 2.460710 2.863926 2.437056 1.454137 0.000000 6 C 1.465707 2.515584 2.831154 2.437053 1.349945 7 C 1.357387 2.471903 3.768609 4.216465 3.684417 8 C 2.471889 1.357345 2.453163 3.684403 4.216441 9 H 3.488777 2.184736 1.090268 2.132902 3.440423 10 H 3.952175 3.462171 2.135498 1.089579 2.183066 11 H 3.462145 3.952209 3.395261 2.183072 1.089580 12 H 2.184723 3.488791 3.921310 3.440422 2.132905 13 H 2.170342 2.815827 4.256035 4.945729 4.614123 14 H 2.815757 2.170341 3.455766 4.614200 4.945754 15 S 2.809501 2.810316 3.943152 4.753445 4.752898 16 O 3.883673 3.884693 5.140988 6.063940 6.063232 17 O 3.260853 3.261955 3.961781 4.526628 4.525741 18 H 3.461469 2.139616 2.703306 4.041714 4.860834 19 H 2.139652 3.461480 4.637455 4.860863 4.041724 6 7 8 9 10 6 C 0.000000 7 C 2.453161 0.000000 8 C 3.768571 2.890788 0.000000 9 H 3.921309 4.642068 2.657408 0.000000 10 H 3.395255 5.304162 4.584733 2.494092 0.000000 11 H 2.135499 4.584740 5.304136 4.307370 2.460984 12 H 1.090269 2.657382 4.642022 5.011378 4.307367 13 H 3.455671 1.084944 2.734848 4.965827 6.029889 14 H 4.255985 2.734593 1.084910 3.706107 5.567372 15 S 3.941882 2.482583 2.484304 4.437511 5.719118 16 O 5.139371 3.173997 3.176407 5.525354 7.044753 17 O 3.959834 3.299781 3.301782 4.455641 5.359014 18 H 4.637413 3.958656 1.083441 2.456035 4.766075 19 H 2.703294 1.083449 3.958636 5.582459 5.920917 11 12 13 14 15 11 H 0.000000 12 H 2.494095 0.000000 13 H 5.567266 3.705965 0.000000 14 H 6.029919 4.965739 2.179900 0.000000 15 S 5.718336 4.435490 2.487015 2.487393 0.000000 16 O 7.043711 5.522672 2.705946 2.707143 1.419630 17 O 5.357728 4.452544 3.663560 3.664073 1.416558 18 H 5.920884 5.582404 3.762659 1.795664 3.097426 19 H 4.766074 2.455978 1.795696 3.762354 3.094904 16 17 18 19 16 O 0.000000 17 O 2.593606 0.000000 18 H 3.673482 3.726978 0.000000 19 H 3.669759 3.723741 5.014903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9445596 0.6928779 0.6487188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4831217233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.147424212895E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.05D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.11D-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 -0.000049769 -0.000399007 -0.000487936 2 6 -0.000051487 0.000395793 -0.000482448 3 6 0.000240299 0.000114026 0.000209026 4 6 0.000038107 0.000097426 0.000264187 5 6 0.000038905 -0.000095905 0.000265284 6 6 0.000242303 -0.000115429 0.000211566 7 6 0.003701409 -0.002624074 -0.004959427 8 6 0.003686386 0.002621399 -0.004928058 9 1 0.000022693 0.000010038 0.000045486 10 1 -0.000001885 -0.000009168 0.000046523 11 1 -0.000001766 0.000009425 0.000046783 12 1 0.000022981 -0.000010224 0.000046014 13 1 0.000020765 -0.000097046 0.000167207 14 1 0.000020398 0.000096172 0.000167907 15 16 -0.008396647 0.000006442 0.009313399 16 8 -0.000952444 0.000004714 -0.000699859 17 8 0.000266310 -0.000005035 0.002437300 18 1 0.000575919 0.000255507 -0.000829946 19 1 0.000577525 -0.000255054 -0.000833008 ------------------------------------------------------------------- Cartesian Forces: Max 0.009313399 RMS 0.002127635 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 = 0.000001585 at pt 45 Maximum DWI gradient std dev = 0.011151078 at pt 24 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 0.97728 # 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 0.693867 -0.738170 -0.674120 2 6 0 0.694758 0.740662 -0.672180 3 6 0 1.851050 1.415547 -0.072415 4 6 0 2.896366 0.725878 0.429835 5 6 0 2.895394 -0.729022 0.428066 6 6 0 1.849173 -1.416065 -0.075899 7 6 0 -0.386101 -1.449789 -1.078621 8 6 0 -0.384383 1.454642 -1.074608 9 1 0 1.833212 2.505715 -0.068849 10 1 0 3.764940 1.227596 0.855299 11 1 0 3.763280 -1.232941 0.852336 12 1 0 1.829866 -2.506215 -0.074973 13 1 0 -1.155930 -1.087685 -1.751296 14 1 0 -1.155163 1.095102 -1.747521 15 16 0 -1.809897 -0.000162 0.396952 16 8 0 -3.092370 0.000264 -0.208626 17 8 0 -1.374759 -0.003083 1.743416 18 1 0 -0.471600 2.519394 -0.894974 19 1 0 -0.474681 -2.514893 -0.901720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478833 0.000000 3 C 2.517860 1.467037 0.000000 4 C 2.865860 2.462058 1.349290 0.000000 5 C 2.462036 2.865887 2.437275 1.454901 0.000000 6 C 1.467018 2.517875 2.831614 2.437272 1.349291 7 C 1.355122 2.476192 3.771929 4.217055 3.682095 8 C 2.476174 1.355087 2.450118 3.682086 4.217032 9 H 3.491025 2.185292 1.090320 2.132323 3.440738 10 H 3.954093 3.463570 2.135171 1.089570 2.183345 11 H 3.463547 3.954122 3.395037 2.183350 1.089571 12 H 2.185281 3.491036 3.921820 3.440738 2.132326 13 H 2.168921 2.816449 4.257550 4.946457 4.614270 14 H 2.816379 2.168916 3.456296 4.614336 4.946476 15 S 2.821469 2.822262 3.953109 4.762050 4.761509 16 O 3.885558 3.886568 5.143829 6.066226 6.065521 17 O 3.265586 3.266675 3.964290 4.527625 4.526736 18 H 3.466816 2.138672 2.699960 4.039185 4.862025 19 H 2.138703 3.466830 4.641672 4.862056 4.039192 6 7 8 9 10 6 C 0.000000 7 C 2.450110 0.000000 8 C 3.771890 2.904435 0.000000 9 H 3.921819 4.646613 2.652175 0.000000 10 H 3.395031 5.304676 4.581809 2.493834 0.000000 11 H 2.135172 4.581810 5.304651 4.307121 2.460540 12 H 1.090322 2.652142 4.646564 5.011935 4.307118 13 H 3.456216 1.084549 2.741645 4.967708 6.030740 14 H 4.257502 2.741415 1.084520 3.706502 5.567733 15 S 3.951856 2.511161 2.512774 4.446193 5.726804 16 O 5.142222 3.191149 3.193483 5.527945 7.047055 17 O 3.962343 3.321791 3.323713 4.457516 5.359089 18 H 4.641628 3.974350 1.083315 2.448434 4.762401 19 H 2.699944 1.083322 3.974324 5.588072 5.921801 11 12 13 14 15 11 H 0.000000 12 H 2.493836 0.000000 13 H 5.567641 3.706382 0.000000 14 H 6.030765 4.967626 2.182790 0.000000 15 S 5.726030 4.444197 2.495064 2.495405 0.000000 16 O 7.046017 5.525279 2.704304 2.705483 1.418260 17 O 5.357799 4.454417 3.665687 3.666181 1.415033 18 H 5.921766 5.588014 3.769962 1.795189 3.131817 19 H 4.762397 2.448371 1.795217 3.769682 3.129412 16 17 18 19 16 O 0.000000 17 O 2.600128 0.000000 18 H 3.699396 3.760278 0.000000 19 H 3.695766 3.757136 5.034293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9297881 0.6906009 0.6472873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1674817324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000041 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.505244844476E-03 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.64D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.36D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015970 -0.000352063 -0.000534182 2 6 0.000014219 0.000349188 -0.000529217 3 6 0.000254043 0.000074648 0.000183871 4 6 0.000051669 0.000079665 0.000305936 5 6 0.000052331 -0.000078421 0.000307442 6 6 0.000256076 -0.000076070 0.000186314 7 6 0.003768190 -0.002454793 -0.005148077 8 6 0.003755063 0.002455059 -0.005119566 9 1 0.000021148 0.000006533 0.000045713 10 1 -0.000004620 -0.000007489 0.000054921 11 1 -0.000004548 0.000007721 0.000055273 12 1 0.000021428 -0.000006722 0.000046212 13 1 0.000042134 -0.000097940 0.000108025 14 1 0.000041833 0.000097426 0.000108768 15 16 -0.008641286 0.000004793 0.009675318 16 8 -0.000976758 0.000003666 -0.000625153 17 8 0.000129328 -0.000005972 0.002629287 18 1 0.000601183 0.000235363 -0.000873995 19 1 0.000602597 -0.000234593 -0.000876889 ------------------------------------------------------------------- Cartesian Forces: Max 0.009675318 RMS 0.002189598 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 = 0.000001117 at pt 45 Maximum DWI gradient std dev = 0.008614593 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.22163 # 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 0.693833 -0.739188 -0.675682 2 6 0 0.694720 0.741673 -0.673729 3 6 0 1.851862 1.415677 -0.071890 4 6 0 2.896452 0.726177 0.430678 5 6 0 2.895482 -0.729318 0.428914 6 6 0 1.849991 -1.416200 -0.075367 7 6 0 -0.375694 -1.455965 -1.092497 8 6 0 -0.374009 1.460820 -1.088411 9 1 0 1.833844 2.505883 -0.067433 10 1 0 3.764775 1.227424 0.857174 11 1 0 3.763116 -1.232763 0.854223 12 1 0 1.830506 -2.506389 -0.073542 13 1 0 -1.156175 -1.089305 -1.749633 14 1 0 -1.155411 1.096720 -1.745834 15 16 0 -1.818598 -0.000158 0.406760 16 8 0 -3.094377 0.000270 -0.209791 17 8 0 -1.374666 -0.003096 1.748862 18 1 0 -0.452676 2.528340 -0.922510 19 1 0 -0.455718 -2.523813 -0.929347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480863 0.000000 3 C 2.519730 1.468152 0.000000 4 C 2.867553 2.463246 1.348761 0.000000 5 C 2.463227 2.867576 2.437407 1.455496 0.000000 6 C 1.468136 2.519743 2.831880 2.437404 1.348761 7 C 1.353289 2.480074 3.774913 4.217670 3.680122 8 C 2.480054 1.353261 2.447418 3.680115 4.217647 9 H 3.492861 2.185779 1.090363 2.131808 3.440924 10 H 3.955742 3.464802 2.134909 1.089556 2.183556 11 H 3.464783 3.955767 3.394821 2.183561 1.089557 12 H 2.185771 3.492870 3.922125 3.440924 2.131810 13 H 2.167598 2.817066 4.258878 4.947072 4.614280 14 H 2.817000 2.167592 3.456518 4.614337 4.947088 15 S 2.833753 2.834526 3.963075 4.770727 4.770190 16 O 3.887723 3.888724 5.146618 6.068540 6.067838 17 O 3.270923 3.272001 3.967183 4.529007 4.528115 18 H 3.471620 2.137893 2.696751 4.036777 4.863007 19 H 2.137920 3.471635 4.645400 4.863039 4.036784 6 7 8 9 10 6 C 0.000000 7 C 2.447408 0.000000 8 C 3.774874 2.916788 0.000000 9 H 3.922124 4.650704 2.647483 0.000000 10 H 3.394817 5.305212 4.579225 2.493562 0.000000 11 H 2.134909 4.579223 5.305188 4.306856 2.460189 12 H 1.090365 2.647447 4.650655 5.012276 4.306854 13 H 3.456452 1.084167 2.748115 4.969445 6.031453 14 H 4.258834 2.747910 1.084142 3.706537 5.567851 15 S 3.961838 2.539511 2.541029 4.454821 5.734447 16 O 5.145020 3.207963 3.210231 5.530436 7.049276 17 O 3.965235 3.343964 3.345816 4.459646 5.359398 18 H 4.645354 3.988672 1.083195 2.441277 4.758839 19 H 2.696736 1.083200 3.988644 5.593106 5.922500 11 12 13 14 15 11 H 0.000000 12 H 2.493562 0.000000 13 H 5.567771 3.706437 0.000000 14 H 6.031476 4.969372 2.186028 0.000000 15 S 5.733678 4.452846 2.505010 2.505318 0.000000 16 O 7.048242 5.527782 2.704610 2.705775 1.416950 17 O 5.358103 4.456541 3.669749 3.670227 1.413620 18 H 5.922463 5.593046 3.777089 1.794780 3.166386 19 H 4.758834 2.441214 1.794804 3.776835 3.164089 16 17 18 19 16 O 0.000000 17 O 2.606480 0.000000 18 H 3.725277 3.794003 0.000000 19 H 3.721731 3.790948 5.052159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9152804 0.6882394 0.6458820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8519238576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000402 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469674684780E-03 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.36D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.24D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.70D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098528 -0.000295232 -0.000580560 2 6 0.000096819 0.000292805 -0.000576112 3 6 0.000258071 0.000038417 0.000152950 4 6 0.000061719 0.000060478 0.000342405 5 6 0.000062196 -0.000059533 0.000344122 6 6 0.000259907 -0.000039725 0.000155247 7 6 0.003688358 -0.002172015 -0.005152214 8 6 0.003676899 0.002174483 -0.005126977 9 1 0.000019166 0.000003267 0.000043809 10 1 -0.000007348 -0.000005760 0.000061772 11 1 -0.000007320 0.000005949 0.000062169 12 1 0.000019409 -0.000003443 0.000044281 13 1 0.000064885 -0.000090969 0.000049236 14 1 0.000064607 0.000090706 0.000049933 15 16 -0.008539138 0.000003559 0.009664290 16 8 -0.000963885 0.000002671 -0.000504150 17 8 -0.000046007 -0.000006658 0.002729359 18 1 0.000595919 0.000201374 -0.000878441 19 1 0.000597215 -0.000200376 -0.000881119 ------------------------------------------------------------------- Cartesian Forces: Max 0.009664290 RMS 0.002168474 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= -0.0001906617 Current lowest Hessian eigenvalue = 0.0000549936 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000783 at pt 45 Maximum DWI gradient std dev = 0.007326348 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.46598 # 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 0.694111 -0.740017 -0.677396 2 6 0 0.694993 0.742497 -0.675432 3 6 0 1.852675 1.415727 -0.071452 4 6 0 2.896575 0.726410 0.431645 5 6 0 2.895606 -0.729549 0.429885 6 6 0 1.850809 -1.416254 -0.074923 7 6 0 -0.365462 -1.461438 -1.106594 8 6 0 -0.363807 1.466301 -1.102443 9 1 0 1.834434 2.505960 -0.066058 10 1 0 3.764511 1.227294 0.859305 11 1 0 3.762853 -1.232627 0.856368 12 1 0 1.831104 -2.506471 -0.072151 13 1 0 -1.155338 -1.090845 -1.749547 14 1 0 -1.154578 1.098263 -1.745726 15 16 0 -1.827291 -0.000155 0.416675 16 8 0 -3.096385 0.000275 -0.210705 17 8 0 -1.374962 -0.003111 1.754586 18 1 0 -0.433790 2.536382 -0.950513 19 1 0 -0.436796 -2.531824 -0.957438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482516 0.000000 3 C 2.521244 1.469101 0.000000 4 C 2.869012 2.464314 1.348330 0.000000 5 C 2.464297 2.869031 2.437469 1.455960 0.000000 6 C 1.469088 2.521255 2.831984 2.437467 1.348331 7 C 1.351796 2.483504 3.777529 4.218263 3.678449 8 C 2.483484 1.351772 2.445054 3.678445 4.218241 9 H 3.494344 2.186198 1.090398 2.131349 3.441011 10 H 3.957161 3.465889 2.134698 1.089537 2.183720 11 H 3.465873 3.957182 3.394615 2.183724 1.089538 12 H 2.186192 3.494351 3.922258 3.441011 2.131351 13 H 2.166344 2.817551 4.259935 4.947526 4.614174 14 H 2.817490 2.166336 3.456522 4.614224 4.947541 15 S 2.846375 2.847129 3.973051 4.779438 4.778906 16 O 3.890205 3.891197 5.149378 6.070870 6.070169 17 O 3.276985 3.278053 3.970535 4.530828 4.529933 18 H 3.475851 2.137251 2.693796 4.034563 4.863813 19 H 2.137275 3.475867 4.648635 4.863846 4.034571 6 7 8 9 10 6 C 0.000000 7 C 2.445044 0.000000 8 C 3.777491 2.927742 0.000000 9 H 3.922257 4.654299 2.643340 0.000000 10 H 3.394611 5.305725 4.576963 2.493287 0.000000 11 H 2.134698 4.576959 5.305702 4.306588 2.459924 12 H 1.090399 2.643306 4.654251 5.012436 4.306586 13 H 3.456468 1.083805 2.753954 4.970903 6.031981 14 H 4.259897 2.753772 1.083782 3.706358 5.567789 15 S 3.971828 2.567613 2.569046 4.463392 5.742021 16 O 5.147788 3.224463 3.226672 5.532844 7.051411 17 O 3.968586 3.366327 3.368118 4.462107 5.360001 18 H 4.648589 4.001448 1.083076 2.434755 4.755512 19 H 2.693783 1.083080 4.001419 5.597527 5.923049 11 12 13 14 15 11 H 0.000000 12 H 2.493287 0.000000 13 H 5.567719 3.706277 0.000000 14 H 6.032004 4.970841 2.189111 0.000000 15 S 5.741256 4.461438 2.516673 2.516950 0.000000 16 O 7.050379 5.530201 2.706703 2.707855 1.415700 17 O 5.358698 4.458996 3.675643 3.676108 1.412309 18 H 5.923011 5.597467 3.783630 1.794459 3.200791 19 H 4.755508 2.434696 1.794480 3.783403 3.198595 16 17 18 19 16 O 0.000000 17 O 2.612600 0.000000 18 H 3.750809 3.827844 0.000000 19 H 3.747339 3.824869 5.068211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9010410 0.6857920 0.6445048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5371190934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000421 0.000000 -0.000526 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.141981867830E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.01D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189356 -0.000239697 -0.000632342 2 6 0.000187739 0.000237821 -0.000628394 3 6 0.000257654 0.000010195 0.000120907 4 6 0.000066173 0.000043589 0.000374113 5 6 0.000066454 -0.000042957 0.000375920 6 6 0.000259207 -0.000011334 0.000123010 7 6 0.003515815 -0.001830746 -0.005027176 8 6 0.003505799 0.001834821 -0.005005365 9 1 0.000017138 0.000000674 0.000040584 10 1 -0.000010019 -0.000004221 0.000067435 11 1 -0.000010036 0.000004361 0.000067850 12 1 0.000017331 -0.000000833 0.000041024 13 1 0.000085649 -0.000076886 -0.000004818 14 1 0.000085393 0.000076818 -0.000004210 15 16 -0.008197566 0.000002668 0.009391823 16 8 -0.000928563 0.000001732 -0.000354735 17 8 -0.000243967 -0.000007150 0.002762142 18 1 0.000567619 0.000160863 -0.000852680 19 1 0.000568825 -0.000159719 -0.000855089 ------------------------------------------------------------------- Cartesian Forces: Max 0.009391823 RMS 0.002091805 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 = 0.000000543 at pt 45 Maximum DWI gradient std dev = 0.006545447 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 1.71032 # 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 0.694725 -0.740688 -0.679336 2 6 0 0.695602 0.743164 -0.677361 3 6 0 1.853505 1.415716 -0.071096 4 6 0 2.896719 0.726591 0.432751 5 6 0 2.895749 -0.729729 0.430997 6 6 0 1.851644 -1.416246 -0.074561 7 6 0 -0.355389 -1.466163 -1.120913 8 6 0 -0.353761 1.471039 -1.116704 9 1 0 1.834994 2.505967 -0.064734 10 1 0 3.764139 1.227200 0.861725 11 1 0 3.762480 -1.232529 0.858803 12 1 0 1.831670 -2.506484 -0.070812 13 1 0 -1.153479 -1.092080 -1.751002 14 1 0 -1.152724 1.099504 -1.747161 15 16 0 -1.835949 -0.000153 0.426683 16 8 0 -3.098402 0.000278 -0.211321 17 8 0 -1.375717 -0.003127 1.760609 18 1 0 -0.415210 2.543409 -0.978725 19 1 0 -0.418180 -2.538815 -0.985732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483853 0.000000 3 C 2.522460 1.469905 0.000000 4 C 2.870265 2.465266 1.347980 0.000000 5 C 2.465252 2.870282 2.437479 1.456322 0.000000 6 C 1.469895 2.522469 2.831964 2.437478 1.347980 7 C 1.350571 2.486452 3.779756 4.218797 3.677045 8 C 2.486433 1.350551 2.443027 3.677042 4.218777 9 H 3.495528 2.186549 1.090426 2.130945 3.441028 10 H 3.958378 3.466842 2.134529 1.089516 2.183850 11 H 3.466828 3.958396 3.394422 2.183853 1.089517 12 H 2.186545 3.495534 3.922260 3.441029 2.130947 13 H 2.165134 2.817788 4.260643 4.947772 4.613965 14 H 2.817734 2.165124 3.456385 4.614008 4.947788 15 S 2.859367 2.860102 3.983031 4.788146 4.787616 16 O 3.893055 3.894039 5.152136 6.073206 6.072506 17 O 3.283909 3.284967 3.974435 4.533145 4.532245 18 H 3.479495 2.136728 2.691199 4.032613 4.864484 19 H 2.136750 3.479510 4.651390 4.864518 4.032622 6 7 8 9 10 6 C 0.000000 7 C 2.443018 0.000000 8 C 3.779720 2.937205 0.000000 9 H 3.922260 4.657371 2.639766 0.000000 10 H 3.394418 5.306182 4.575013 2.493024 0.000000 11 H 2.134529 4.575008 5.306161 4.306329 2.459732 12 H 1.090427 2.639735 4.657326 5.012455 4.306328 13 H 3.456342 1.083466 2.758887 4.971962 6.032277 14 H 4.260612 2.758727 1.083446 3.706098 5.567597 15 S 3.981822 2.595438 2.596792 4.471906 5.749490 16 O 5.150552 3.240667 3.242824 5.535193 7.053455 17 O 3.972482 3.388910 3.390647 4.464985 5.360953 18 H 4.651345 4.012538 1.082955 2.429033 4.752539 19 H 2.691188 1.082959 4.012510 5.601326 5.923493 11 12 13 14 15 11 H 0.000000 12 H 2.493024 0.000000 13 H 5.567536 3.706034 0.000000 14 H 6.032301 4.971911 2.191587 0.000000 15 S 5.748729 4.469969 2.529898 2.530146 0.000000 16 O 7.052423 5.532558 2.710458 2.711598 1.414510 17 O 5.359641 4.461864 3.683289 3.683744 1.411091 18 H 5.923454 5.601267 3.789226 1.794236 3.234714 19 H 4.752537 2.428981 1.794254 3.789023 3.232614 16 17 18 19 16 O 0.000000 17 O 2.618427 0.000000 18 H 3.775704 3.861524 0.000000 19 H 3.772306 3.858624 5.082230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8870667 0.6832571 0.6431564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2234017360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000432 0.000000 -0.000559 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.232528907708E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.39D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-07 Max=8.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.20D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.71D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.24D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282927 -0.000190404 -0.000690199 2 6 0.000281419 0.000189097 -0.000686740 3 6 0.000255809 -0.000008236 0.000089065 4 6 0.000064312 0.000030200 0.000401746 5 6 0.000064387 -0.000029874 0.000403557 6 6 0.000257031 0.000007302 0.000090915 7 6 0.003286637 -0.001470517 -0.004812576 8 6 0.003277909 0.001475739 -0.004794165 9 1 0.000015319 -0.000001086 0.000036566 10 1 -0.000012716 -0.000003006 0.000072302 11 1 -0.000012765 0.000003092 0.000072720 12 1 0.000015459 0.000000958 0.000036965 13 1 0.000102777 -0.000057626 -0.000051887 14 1 0.000102523 0.000057689 -0.000051400 15 16 -0.007696107 0.000002110 0.008940279 16 8 -0.000881311 0.000000832 -0.000191163 17 8 -0.000451353 -0.000007516 0.002746508 18 1 0.000523311 0.000119401 -0.000805187 19 1 0.000524429 -0.000118157 -0.000807306 ------------------------------------------------------------------- Cartesian Forces: Max 0.008940279 RMS 0.001979440 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 = 0.000000368 at pt 45 Maximum DWI gradient std dev = 0.006040958 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 1.95466 # 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 0.695710 -0.741225 -0.681577 2 6 0 0.696583 0.743699 -0.679592 3 6 0 1.854370 1.415665 -0.070824 4 6 0 2.896865 0.726734 0.434016 5 6 0 2.895896 -0.729871 0.432267 6 6 0 1.852512 -1.416198 -0.074283 7 6 0 -0.345469 -1.470106 -1.135445 8 6 0 -0.343867 1.474999 -1.131184 9 1 0 1.835537 2.505925 -0.063474 10 1 0 3.763639 1.227133 0.864479 11 1 0 3.761978 -1.232460 0.861572 12 1 0 1.832217 -2.506447 -0.069539 13 1 0 -1.150651 -1.092813 -1.753961 14 1 0 -1.149900 1.100248 -1.750105 15 16 0 -1.844539 -0.000150 0.436765 16 8 0 -3.100436 0.000279 -0.211593 17 8 0 -1.377007 -0.003144 1.766954 18 1 0 -0.397184 2.549350 -1.006893 19 1 0 -0.400120 -2.544716 -1.013977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484927 0.000000 3 C 2.523428 1.470581 0.000000 4 C 2.871330 2.466101 1.347697 0.000000 5 C 2.466089 2.871344 2.437458 1.456607 0.000000 6 C 1.470573 2.523435 2.831866 2.437457 1.347697 7 C 1.349562 2.488897 3.781585 4.219247 3.675883 8 C 2.488879 1.349545 2.441338 3.675881 4.219229 9 H 3.496462 2.186837 1.090447 2.130595 3.441003 10 H 3.959409 3.467665 2.134396 1.089493 2.183953 11 H 3.467653 3.959424 3.394245 2.183957 1.089494 12 H 2.186835 3.496467 3.922175 3.441003 2.130597 13 H 2.163948 2.817680 4.260935 4.947765 4.613660 14 H 2.817633 2.163938 3.456171 4.613698 4.947782 15 S 2.872759 2.873476 3.993007 4.796799 4.796273 16 O 3.896337 3.897313 5.154924 6.075539 6.074839 17 O 3.291842 3.292892 3.978975 4.536015 4.535109 18 H 3.482548 2.136312 2.689045 4.030994 4.865064 19 H 2.136331 3.482563 4.653695 4.865098 4.031005 6 7 8 9 10 6 C 0.000000 7 C 2.441330 0.000000 8 C 3.781553 2.945108 0.000000 9 H 3.922175 4.659907 2.636781 0.000000 10 H 3.394242 5.306559 4.573371 2.492787 0.000000 11 H 2.134395 4.573366 5.306541 4.306090 2.459596 12 H 1.090448 2.636755 4.659865 5.012377 4.306089 13 H 3.456137 1.083157 2.762681 4.972522 6.032299 14 H 4.260910 2.762541 1.083140 3.705872 5.567318 15 S 3.991810 2.622941 2.624223 4.480358 5.756807 16 O 5.153344 3.256589 3.258699 5.537511 7.055398 17 O 3.977017 3.411739 3.413428 4.468370 5.362302 18 H 4.653651 4.021844 1.082831 2.424246 4.750026 19 H 2.689038 1.082834 4.021817 5.604515 5.923878 11 12 13 14 15 11 H 0.000000 12 H 2.492787 0.000000 13 H 5.567264 3.705825 0.000000 14 H 6.032324 4.972481 2.193064 0.000000 15 S 5.756047 4.478437 2.544538 2.544759 0.000000 16 O 7.054364 5.534882 2.715771 2.716899 1.413381 17 O 5.360979 4.465237 3.692622 3.693069 1.409964 18 H 5.923840 5.604458 3.793570 1.794114 3.267864 19 H 4.750026 2.424201 1.794128 3.793391 3.265856 16 17 18 19 16 O 0.000000 17 O 2.623903 0.000000 18 H 3.799716 3.894805 0.000000 19 H 3.796383 3.891975 5.094072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8733498 0.6806338 0.6418367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9108803277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000437 0.000001 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.317413776378E-02 A.U. after 13 cycles NFock= 12 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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.80D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374533 -0.000148944 -0.000751908 2 6 0.000373174 0.000148270 -0.000748902 3 6 0.000254251 -0.000017297 0.000057024 4 6 0.000056153 0.000020378 0.000426002 5 6 0.000056059 -0.000020344 0.000427752 6 6 0.000255156 0.000016569 0.000058609 7 6 0.003026160 -0.001119856 -0.004537838 8 6 0.003018564 0.001125821 -0.004522660 9 1 0.000013881 -0.000002045 0.000031970 10 1 -0.000015524 -0.000002150 0.000076672 11 1 -0.000015608 0.000002184 0.000077076 12 1 0.000013969 0.000001938 0.000032323 13 1 0.000115612 -0.000035624 -0.000090823 14 1 0.000115372 0.000035802 -0.000090459 15 16 -0.007094680 0.000001821 0.008371775 16 8 -0.000829392 -0.000000014 -0.000024693 17 8 -0.000657258 -0.000007784 0.002696600 18 1 0.000469275 0.000080907 -0.000743358 19 1 0.000470301 -0.000079631 -0.000745163 ------------------------------------------------------------------- Cartesian Forces: Max 0.008371775 RMS 0.001845962 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 = 0.000000241 at pt 45 Maximum DWI gradient std dev = 0.005669510 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.19900 # 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 0.697103 -0.741652 -0.684193 2 6 0 0.697971 0.744125 -0.682199 3 6 0 1.855288 1.415597 -0.070646 4 6 0 2.896994 0.726847 0.435462 5 6 0 2.896023 -0.729985 0.433719 6 6 0 1.853433 -1.416132 -0.074101 7 6 0 -0.335709 -1.473247 -1.150164 8 6 0 -0.334131 1.478161 -1.145857 9 1 0 1.836080 2.505858 -0.062302 10 1 0 3.762986 1.227085 0.867625 11 1 0 3.761320 -1.232412 0.864733 12 1 0 1.832763 -2.506383 -0.068354 13 1 0 -1.146902 -1.092890 -1.758378 14 1 0 -1.146157 1.100339 -1.754511 15 16 0 -1.853021 -0.000148 0.446891 16 8 0 -3.102501 0.000277 -0.211475 17 8 0 -1.378908 -0.003164 1.773646 18 1 0 -0.379936 2.554173 -1.034773 19 1 0 -0.382836 -2.549494 -1.041926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485779 0.000000 3 C 2.524194 1.471140 0.000000 4 C 2.872218 2.466813 1.347469 0.000000 5 C 2.466803 2.872230 2.437424 1.456833 0.000000 6 C 1.471134 2.524200 2.831732 2.437424 1.347470 7 C 1.348726 2.490828 3.783021 4.219596 3.674945 8 C 2.490812 1.348711 2.439989 3.674944 4.219581 9 H 3.497190 2.187068 1.090462 2.130302 3.440958 10 H 3.960265 3.468359 2.134292 1.089470 2.184037 11 H 3.468349 3.960278 3.394090 2.184040 1.089470 12 H 2.187066 3.497194 3.922046 3.440959 2.130303 13 H 2.162775 2.817152 4.260762 4.947472 4.613267 14 H 2.817112 2.162765 3.455931 4.613301 4.947490 15 S 2.886574 2.887273 4.002965 4.805340 4.804816 16 O 3.900117 3.901087 5.157774 6.077859 6.077158 17 O 3.300933 3.301975 3.984259 4.539492 4.538580 18 H 3.485022 2.135992 2.687400 4.029761 4.865600 19 H 2.136010 3.485037 4.655592 4.865632 4.029773 6 7 8 9 10 6 C 0.000000 7 C 2.439983 0.000000 8 C 3.782992 2.951411 0.000000 9 H 3.922046 4.661908 2.634401 0.000000 10 H 3.394088 5.306841 4.572036 2.492587 0.000000 11 H 2.134291 4.572030 5.306826 4.305880 2.459499 12 H 1.090463 2.634379 4.661870 5.012246 4.305880 13 H 3.455905 1.082880 2.765155 4.972509 6.032012 14 H 4.260744 2.765033 1.082865 3.705778 5.566987 15 S 4.001779 2.650064 2.651277 4.488742 5.763909 16 O 5.156197 3.272239 3.274307 5.539835 7.057225 17 O 3.982295 3.434832 3.436478 4.472364 5.364089 18 H 4.655550 4.029315 1.082700 2.420488 4.748060 19 H 2.687396 1.082703 4.029290 5.607124 5.924253 11 12 13 14 15 11 H 0.000000 12 H 2.492587 0.000000 13 H 5.566940 3.705745 0.000000 14 H 6.032040 4.972478 2.193233 0.000000 15 S 5.763149 4.486835 2.560450 2.560645 0.000000 16 O 7.056188 5.537207 2.722553 2.723670 1.412320 17 O 5.362753 4.469217 3.703583 3.704023 1.408925 18 H 5.924217 5.607069 3.796434 1.794088 3.299979 19 H 4.748062 2.420451 1.794100 3.796277 3.298058 16 17 18 19 16 O 0.000000 17 O 2.628971 0.000000 18 H 3.822638 3.927484 0.000000 19 H 3.819367 3.924717 5.103673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8598794 0.6779229 0.6405448 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5995188829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000437 0.000001 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396030695242E-02 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.03D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.79D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.15D-08 Max=5.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000459728 -0.000115290 -0.000813642 2 6 0.000458527 0.000115219 -0.000811078 3 6 0.000253908 -0.000018777 0.000023770 4 6 0.000042245 0.000013694 0.000447394 5 6 0.000042002 -0.000013925 0.000449030 6 6 0.000254505 0.000018269 0.000025070 7 6 0.002752877 -0.000799196 -0.004225363 8 6 0.002746314 0.000805596 -0.004213172 9 1 0.000012960 -0.000002344 0.000026820 10 1 -0.000018537 -0.000001631 0.000080721 11 1 -0.000018641 0.000001617 0.000081100 12 1 0.000013001 0.000002264 0.000027122 13 1 0.000124031 -0.000013331 -0.000121152 14 1 0.000123800 0.000013587 -0.000120897 15 16 -0.006439399 0.000001776 0.007734144 16 8 -0.000777362 -0.000000812 0.000135951 17 8 -0.000852820 -0.000007985 0.002622753 18 1 0.000410971 0.000047886 -0.000673534 19 1 0.000411889 -0.000046616 -0.000675035 ------------------------------------------------------------------- Cartesian Forces: Max 0.007734144 RMS 0.001702206 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 = 0.000000147 at pt 33 Maximum DWI gradient std dev = 0.005339859 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.44332 # 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 0.698936 -0.741985 -0.687253 2 6 0 0.699800 0.744460 -0.685250 3 6 0 1.856278 1.415530 -0.070585 4 6 0 2.897081 0.726939 0.437115 5 6 0 2.896110 -0.730077 0.435377 6 6 0 1.854425 -1.416067 -0.074035 7 6 0 -0.326120 -1.475591 -1.165027 8 6 0 -0.324564 1.480528 -1.160681 9 1 0 1.836650 2.505783 -0.061259 10 1 0 3.762143 1.227047 0.871227 11 1 0 3.760473 -1.232376 0.868351 12 1 0 1.833333 -2.506312 -0.067298 13 1 0 -1.142294 -1.092211 -1.764181 14 1 0 -1.141555 1.099675 -1.760307 15 16 0 -1.861346 -0.000146 0.457026 16 8 0 -3.104610 0.000274 -0.210921 17 8 0 -1.381493 -0.003186 1.780707 18 1 0 -0.363646 2.557887 -1.062134 19 1 0 -0.366513 -2.553163 -1.069350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486447 0.000000 3 C 2.524796 1.471594 0.000000 4 C 2.872940 2.467399 1.347290 0.000000 5 C 2.467390 2.872950 2.437392 1.457017 0.000000 6 C 1.471590 2.524800 2.831600 2.437392 1.347290 7 C 1.348030 2.492253 3.784078 4.219837 3.674214 8 C 2.492238 1.348018 2.438976 3.674214 4.219824 9 H 3.497751 2.187248 1.090469 2.130066 3.440915 10 H 3.960958 3.468927 2.134211 1.089446 2.184105 11 H 3.468919 3.960969 3.393961 2.184107 1.089447 12 H 2.187248 3.497754 3.921911 3.440916 2.130067 13 H 2.161610 2.816161 4.260101 4.946874 4.612798 14 H 2.816126 2.161600 3.455710 4.612828 4.946894 15 S 2.900818 2.901500 4.012884 4.813697 4.813175 16 O 3.904459 3.905424 5.160722 6.080155 6.079453 17 O 3.311319 3.312356 3.990388 4.543624 4.542705 18 H 3.486943 2.135762 2.686300 4.028953 4.866134 19 H 2.135777 3.486957 4.657130 4.866164 4.028964 6 7 8 9 10 6 C 0.000000 7 C 2.438971 0.000000 8 C 3.784053 2.956123 0.000000 9 H 3.921911 4.663391 2.632626 0.000000 10 H 3.393960 5.307022 4.571004 2.492432 0.000000 11 H 2.134211 4.570998 5.307010 4.305706 2.459426 12 H 1.090470 2.632610 4.663358 5.012100 4.305707 13 H 3.455691 1.082638 2.766203 4.971882 6.031404 14 H 4.260090 2.766096 1.082625 3.705889 5.566638 15 S 4.011709 2.676736 2.677886 4.497052 5.770719 16 O 5.159145 3.287628 3.289658 5.542203 7.058917 17 O 3.988416 3.458198 3.459808 4.477076 5.366342 18 H 4.657090 4.034965 1.082562 2.417802 4.746699 19 H 2.686299 1.082565 4.034943 5.609199 5.924663 11 12 13 14 15 11 H 0.000000 12 H 2.492433 0.000000 13 H 5.566597 3.705867 0.000000 14 H 6.031434 4.971860 2.191890 0.000000 15 S 5.769960 4.495158 2.577480 2.577649 0.000000 16 O 7.057876 5.539575 2.730719 2.731824 1.411332 17 O 5.364990 4.473910 3.716103 3.716538 1.407977 18 H 5.924629 5.609147 3.797681 1.794149 3.330839 19 H 4.746702 2.417774 1.794159 3.797544 3.329001 16 17 18 19 16 O 0.000000 17 O 2.633576 0.000000 18 H 3.844324 3.959401 0.000000 19 H 3.841108 3.956689 5.111056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8466425 0.6751280 0.6392792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2892023446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000431 0.000001 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468206672633E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534355 -0.000088667 -0.000870851 2 6 0.000533330 0.000089184 -0.000868700 3 6 0.000255069 -0.000015161 -0.000011690 4 6 0.000023499 0.000009499 0.000466198 5 6 0.000023148 -0.000009959 0.000467674 6 6 0.000255388 0.000014865 -0.000010660 7 6 0.002480617 -0.000522350 -0.003892979 8 6 0.002475014 0.000528940 -0.003883435 9 1 0.000012662 -0.000002175 0.000021023 10 1 -0.000021768 -0.000001391 0.000084472 11 1 -0.000021892 0.000001332 0.000084819 12 1 0.000012661 0.000002118 0.000021274 13 1 0.000128288 0.000007056 -0.000142911 14 1 0.000128073 -0.000006738 -0.000142778 15 16 -0.005766014 0.000001921 0.007064911 16 8 -0.000728011 -0.000001552 0.000284002 17 8 -0.001030981 -0.000008139 0.002532581 18 1 0.000352876 0.000021569 -0.000600871 19 1 0.000353686 -0.000020354 -0.000602077 ------------------------------------------------------------------- Cartesian Forces: Max 0.007064911 RMS 0.001556239 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 = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.005002887 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.68765 # 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 0.701231 -0.742241 -0.690813 2 6 0 0.702091 0.744720 -0.688803 3 6 0 1.857359 1.415481 -0.070671 4 6 0 2.897102 0.727014 0.439000 5 6 0 2.896128 -0.730155 0.437267 6 6 0 1.855507 -1.416019 -0.074117 7 6 0 -0.316716 -1.477171 -1.179977 8 6 0 -0.315181 1.482135 -1.175597 9 1 0 1.837279 2.505718 -0.060404 10 1 0 3.761072 1.227013 0.875351 11 1 0 3.759397 -1.232346 0.872491 12 1 0 1.833962 -2.506250 -0.066433 13 1 0 -1.136904 -1.090737 -1.771264 14 1 0 -1.136172 1.098222 -1.767387 15 16 0 -1.869464 -0.000142 0.467126 16 8 0 -3.106776 0.000269 -0.209894 17 8 0 -1.384830 -0.003211 1.788152 18 1 0 -0.348440 2.560553 -1.088767 19 1 0 -0.351276 -2.555779 -1.096039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486963 0.000000 3 C 2.525267 1.471955 0.000000 4 C 2.873506 2.467858 1.347151 0.000000 5 C 2.467851 2.873515 2.437375 1.457171 0.000000 6 C 1.471952 2.525272 2.831503 2.437376 1.347151 7 C 1.347449 2.493194 3.784785 4.219970 3.673674 8 C 2.493182 1.347439 2.438285 3.673675 4.219960 9 H 3.498180 2.187385 1.090470 2.129886 3.440889 10 H 3.961497 3.469373 2.134151 1.089425 2.184159 11 H 3.469366 3.961508 3.393861 2.184161 1.089425 12 H 2.187386 3.498182 3.921803 3.440890 2.129888 13 H 2.160455 2.814699 4.258962 4.945977 4.612264 14 H 2.814670 2.160445 3.455536 4.612292 4.946000 15 S 2.915477 2.916143 4.022739 4.821794 4.821274 16 O 3.909414 3.910374 5.163801 6.082414 6.081710 17 O 3.323113 3.324146 3.997462 4.548448 4.547520 18 H 3.488355 2.135612 2.685751 4.028583 4.866700 19 H 2.135626 3.488369 4.658364 4.866727 4.028594 6 7 8 9 10 6 C 0.000000 7 C 2.438282 0.000000 8 C 3.784764 2.959309 0.000000 9 H 3.921803 4.664391 2.631437 0.000000 10 H 3.393860 5.307103 4.570264 2.492329 0.000000 11 H 2.134151 4.570258 5.307095 4.305573 2.459361 12 H 1.090471 2.631426 4.664362 5.011973 4.305574 13 H 3.455523 1.082432 2.765813 4.970644 6.030482 14 H 4.258957 2.765720 1.082420 3.706245 5.566297 15 S 4.021574 2.702885 2.703975 4.505283 5.777153 16 O 5.162224 3.302774 3.304771 5.544664 7.060453 17 O 3.995480 3.481841 3.483420 4.482619 5.369075 18 H 4.658328 4.038878 1.082419 2.416176 4.745965 19 H 2.685753 1.082421 4.038859 5.610799 5.925142 11 12 13 14 15 11 H 0.000000 12 H 2.492330 0.000000 13 H 5.566260 3.706234 0.000000 14 H 6.030514 4.970630 2.188963 0.000000 15 S 5.776394 4.503402 2.595463 2.595606 0.000000 16 O 7.059406 5.542031 2.740176 2.741270 1.410424 17 O 5.367707 4.479432 3.730097 3.730529 1.407122 18 H 5.925111 5.610752 3.797288 1.794285 3.360279 19 H 4.745968 2.416155 1.794293 3.797169 3.358520 16 17 18 19 16 O 0.000000 17 O 2.637669 0.000000 18 H 3.864697 3.990445 0.000000 19 H 3.861529 3.987781 5.116337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8336232 0.6722562 0.6380380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9797504251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000420 0.000001 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534074865266E-02 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.00D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000594987 -0.000067972 -0.000919215 2 6 0.000594145 0.000069004 -0.000917456 3 6 0.000257586 -0.000009029 -0.000049737 4 6 0.000001122 0.000007125 0.000482309 5 6 0.000000689 -0.000007771 0.000483598 6 6 0.000257659 0.000008948 -0.000048966 7 6 0.002219609 -0.000297172 -0.003554854 8 6 0.002214913 0.000303759 -0.003547625 9 1 0.000013042 -0.000001732 0.000014516 10 1 -0.000025192 -0.000001350 0.000087826 11 1 -0.000025324 0.000001253 0.000088131 12 1 0.000013007 0.000001702 0.000014715 13 1 0.000128891 0.000023822 -0.000156602 14 1 0.000128694 -0.000023468 -0.000156566 15 16 -0.005102262 0.000002234 0.006393588 16 8 -0.000682632 -0.000002236 0.000414502 17 8 -0.001186465 -0.000008264 0.002431559 18 1 0.000298419 0.000002192 -0.000529390 19 1 0.000299113 -0.000001047 -0.000530332 ------------------------------------------------------------------- Cartesian Forces: Max 0.006393588 RMS 0.001413923 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004639593 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.93196 # 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 0.703993 -0.742434 -0.694912 2 6 0 0.704850 0.744919 -0.692896 3 6 0 1.858551 1.415460 -0.070944 4 6 0 2.897028 0.727079 0.441141 5 6 0 2.896052 -0.730223 0.439413 6 6 0 1.856699 -1.415997 -0.074387 7 6 0 -0.307509 -1.478054 -1.194944 8 6 0 -0.305993 1.483047 -1.190537 9 1 0 1.838011 2.505675 -0.059820 10 1 0 3.759731 1.226977 0.880059 11 1 0 3.758048 -1.232316 0.877214 12 1 0 1.834692 -2.506208 -0.065840 13 1 0 -1.130828 -1.088509 -1.779485 14 1 0 -1.130103 1.096016 -1.775611 15 16 0 -1.877321 -0.000138 0.477142 16 8 0 -3.109010 0.000260 -0.208366 17 8 0 -1.388972 -0.003238 1.795991 18 1 0 -0.334374 2.562270 -1.114496 19 1 0 -0.337180 -2.557446 -1.121815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487355 0.000000 3 C 2.525638 1.472234 0.000000 4 C 2.873932 2.468197 1.347046 0.000000 5 C 2.468191 2.873940 2.437381 1.457303 0.000000 6 C 1.472232 2.525642 2.831459 2.437381 1.347046 7 C 1.346962 2.493699 3.785184 4.220005 3.673307 8 C 2.493688 1.346953 2.437889 3.673309 4.219999 9 H 3.498507 2.187486 1.090465 2.129761 3.440889 10 H 3.961899 3.469706 2.134108 1.089405 2.184202 11 H 3.469700 3.961909 3.393790 2.184204 1.089406 12 H 2.187488 3.498509 3.921743 3.440891 2.129763 13 H 2.159314 2.812801 4.257389 4.944812 4.611686 14 H 2.812778 2.159304 3.455428 4.611711 4.944836 15 S 2.930511 2.931161 4.032500 4.829549 4.829031 16 O 3.915012 3.915970 5.167044 6.084622 6.083913 17 O 3.336392 3.337422 4.005565 4.553984 4.553047 18 H 3.489317 2.135533 2.685721 4.028634 4.867320 19 H 2.135546 3.489329 4.659350 4.867344 4.028644 6 7 8 9 10 6 C 0.000000 7 C 2.437888 0.000000 8 C 3.785166 2.961104 0.000000 9 H 3.921743 4.664960 2.630787 0.000000 10 H 3.393790 5.307096 4.569797 2.492278 0.000000 11 H 2.134107 4.569791 5.307091 4.305479 2.459295 12 H 1.090466 2.630780 4.664935 5.011887 4.305481 13 H 3.455419 1.082260 2.764076 4.968844 6.029280 14 H 4.257388 2.763995 1.082249 3.706855 5.565986 15 S 4.031345 2.728445 2.729480 4.513437 5.783122 16 O 5.165463 3.317703 3.319672 5.547269 7.061806 17 O 4.003571 3.505757 3.507311 4.489109 5.372290 18 H 4.659318 4.041214 1.082271 2.415533 4.745835 19 H 2.685725 1.082274 4.041198 5.611994 5.925710 11 12 13 14 15 11 H 0.000000 12 H 2.492278 0.000000 13 H 5.565954 3.706852 0.000000 14 H 6.029314 4.968836 2.184529 0.000000 15 S 5.782362 4.511568 2.614224 2.614342 0.000000 16 O 7.060753 5.544627 2.750826 2.751910 1.409603 17 O 5.370903 4.485897 3.745461 3.745892 1.406363 18 H 5.925683 5.611951 3.795358 1.794480 3.388205 19 H 4.745839 2.415520 1.794486 3.795255 3.386520 16 17 18 19 16 O 0.000000 17 O 2.641210 0.000000 18 H 3.883757 4.020565 0.000000 19 H 3.880630 4.017939 5.119722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8208020 0.6693173 0.6368179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6709297931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000407 0.000001 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.593969461261E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=4.57D-08 Max=5.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-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 0.000639396 -0.000052078 -0.000955340 2 6 0.000638737 0.000053557 -0.000953942 3 6 0.000261007 -0.000002604 -0.000089836 4 6 -0.000023500 0.000005981 0.000495248 5 6 -0.000023985 -0.000006767 0.000496328 6 6 0.000260876 0.000002730 -0.000089289 7 6 0.001977039 -0.000125953 -0.003222246 8 6 0.001973200 0.000132390 -0.003216978 9 1 0.000014079 -0.000001188 0.000007347 10 1 -0.000028714 -0.000001433 0.000090577 11 1 -0.000028848 0.000001307 0.000090836 12 1 0.000014017 0.000001183 0.000007498 13 1 0.000126442 0.000035943 -0.000163143 14 1 0.000126272 -0.000035563 -0.000163182 15 16 -0.004469182 0.000002667 0.005743026 16 8 -0.000641425 -0.000002855 0.000524125 17 8 -0.001315734 -0.000008367 0.002323593 18 1 0.000249873 -0.000010798 -0.000461957 19 1 0.000250448 0.000011849 -0.000462664 ------------------------------------------------------------------- Cartesian Forces: Max 0.005743026 RMS 0.001279317 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 = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004252249 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.17628 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707211 -0.742577 -0.699570 2 6 0 0.708065 0.745071 -0.697547 3 6 0 1.859870 1.415469 -0.071447 4 6 0 2.896833 0.727135 0.443557 5 6 0 2.895855 -0.730283 0.441834 6 6 0 1.858017 -1.416006 -0.074888 7 6 0 -0.298506 -1.478339 -1.209851 8 6 0 -0.297005 1.483363 -1.205422 9 1 0 1.838894 2.505658 -0.059603 10 1 0 3.758077 1.226936 0.885397 11 1 0 3.756388 -1.232284 0.882566 12 1 0 1.835571 -2.506191 -0.065615 13 1 0 -1.124175 -1.085636 -1.788675 14 1 0 -1.123456 1.093167 -1.784806 15 16 0 -1.884867 -0.000133 0.487026 16 8 0 -3.111323 0.000249 -0.206323 17 8 0 -1.393956 -0.003269 1.804220 18 1 0 -0.321430 2.563180 -1.139183 19 1 0 -0.324209 -2.558304 -1.146541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487650 0.000000 3 C 2.525931 1.472444 0.000000 4 C 2.874237 2.468429 1.346968 0.000000 5 C 2.468423 2.874244 2.437411 1.457420 0.000000 6 C 1.472443 2.525935 2.831478 2.437412 1.346969 7 C 1.346551 2.493831 3.785324 4.219960 3.673090 8 C 2.493822 1.346544 2.437749 3.673093 4.219957 9 H 3.498757 2.187560 1.090455 2.129683 3.440919 10 H 3.962182 3.469940 2.134077 1.089388 2.184235 11 H 3.469935 3.962192 3.393747 2.184236 1.089389 12 H 2.187562 3.498759 3.921740 3.440920 2.129685 13 H 2.158197 2.810543 4.255458 4.943430 4.611083 14 H 2.810523 2.158188 3.455390 4.611107 4.943456 15 S 2.945862 2.946497 4.042138 4.836885 4.836369 16 O 3.921261 3.922218 5.170475 6.086760 6.086047 17 O 3.351185 3.352215 4.014764 4.560237 4.559290 18 H 3.489899 2.135515 2.686144 4.029062 4.868001 19 H 2.135527 3.489910 4.660140 4.868021 4.029070 6 7 8 9 10 6 C 0.000000 7 C 2.437749 0.000000 8 C 3.785310 2.961706 0.000000 9 H 3.921741 4.665167 2.630600 0.000000 10 H 3.393747 5.307019 4.569571 2.492272 0.000000 11 H 2.134077 4.569564 5.307018 4.305424 2.459222 12 H 1.090456 2.630597 4.665146 5.011854 4.305426 13 H 3.455384 1.082119 2.761186 4.966575 6.027855 14 H 4.255461 2.761116 1.082109 3.707692 5.565722 15 S 4.040993 2.753367 2.754351 4.521525 5.788542 16 O 5.168888 3.332452 3.334398 5.550068 7.062951 17 O 4.012755 3.529939 3.531476 4.496651 5.375973 18 H 4.660111 4.042202 1.082122 2.415740 4.746246 19 H 2.686149 1.082124 4.042187 5.612857 5.926371 11 12 13 14 15 11 H 0.000000 12 H 2.492273 0.000000 13 H 5.565692 3.707696 0.000000 14 H 6.027892 4.966572 2.178806 0.000000 15 S 5.787781 4.519668 2.633588 2.633681 0.000000 16 O 7.061889 5.547414 2.762561 2.763638 1.408875 17 O 5.374567 4.493411 3.762073 3.762506 1.405704 18 H 5.926349 5.612818 3.792110 1.794719 3.414596 19 H 4.746249 2.415733 1.794724 3.792020 3.412980 16 17 18 19 16 O 0.000000 17 O 2.644172 0.000000 18 H 3.901583 4.049764 0.000000 19 H 3.898488 4.047166 5.121490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8081563 0.6663240 0.6356151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3624646717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000391 0.000001 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648340594211E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666869 -0.000039985 -0.000977220 2 6 0.000666393 0.000041816 -0.000976149 3 6 0.000264698 0.000002551 -0.000130494 4 6 -0.000048893 0.000005655 0.000504185 5 6 -0.000049405 -0.000006536 0.000505051 6 6 0.000264402 -0.000002231 -0.000130136 7 6 0.001757232 -0.000005959 -0.002903740 8 6 0.001754204 0.000012159 -0.002900098 9 1 0.000015659 -0.000000670 -0.000000252 10 1 -0.000032195 -0.000001581 0.000092492 11 1 -0.000032326 0.000001431 0.000092703 12 1 0.000015578 0.000000689 -0.000000143 13 1 0.000121681 0.000043124 -0.000163779 14 1 0.000121542 -0.000042736 -0.000163878 15 16 -0.003881903 0.000003186 0.005130200 16 8 -0.000603820 -0.000003411 0.000611077 17 8 -0.001416993 -0.000008453 0.002211410 18 1 0.000208409 -0.000018409 -0.000400360 19 1 0.000208868 0.000019361 -0.000400869 ------------------------------------------------------------------- Cartesian Forces: Max 0.005130200 RMS 0.001154970 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003860859 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.42059 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710854 -0.742681 -0.704782 2 6 0 0.711706 0.745185 -0.702755 3 6 0 1.861330 1.415509 -0.072222 4 6 0 2.896493 0.727185 0.446258 5 6 0 2.895513 -0.730338 0.444539 6 6 0 1.859475 -1.416043 -0.075662 7 6 0 -0.289703 -1.478149 -1.224624 8 6 0 -0.288217 1.483206 -1.220179 9 1 0 1.839978 2.505671 -0.059849 10 1 0 3.756079 1.226890 0.891390 11 1 0 3.754383 -1.232249 0.888571 12 1 0 1.836649 -2.506202 -0.065855 13 1 0 -1.117063 -1.082282 -1.798648 14 1 0 -1.116350 1.089839 -1.794789 15 16 0 -1.892063 -0.000126 0.496738 16 8 0 -3.113719 0.000234 -0.203766 17 8 0 -1.399797 -0.003303 1.812830 18 1 0 -0.309523 2.563444 -1.162735 19 1 0 -0.312279 -2.558516 -1.170124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487868 0.000000 3 C 2.526165 1.472597 0.000000 4 C 2.874443 2.468573 1.346913 0.000000 5 C 2.468568 2.874450 2.437465 1.457524 0.000000 6 C 1.472596 2.526169 2.831555 2.437465 1.346913 7 C 1.346203 2.493669 3.785265 4.219857 3.673000 8 C 2.493661 1.346197 2.437814 3.673004 4.219857 9 H 3.498950 2.187610 1.090441 2.129643 3.440975 10 H 3.962370 3.470093 2.134057 1.089374 2.184260 11 H 3.470089 3.962379 3.393728 2.184261 1.089374 12 H 2.187613 3.498951 3.921794 3.440977 2.129645 13 H 2.157116 2.808026 4.253272 4.941903 4.610479 14 H 2.808009 2.157107 3.455412 4.610501 4.941930 15 S 2.961454 2.962074 4.051629 4.843738 4.843224 16 O 3.928141 3.929099 5.174110 6.088813 6.088095 17 O 3.367476 3.368508 4.025096 4.567192 4.566233 18 H 3.490179 2.135545 2.686927 4.029795 4.868735 19 H 2.135557 3.490189 4.660777 4.868752 4.029802 6 7 8 9 10 6 C 0.000000 7 C 2.437814 0.000000 8 C 3.785253 2.961359 0.000000 9 H 3.921795 4.665090 2.630782 0.000000 10 H 3.393729 5.306892 4.569546 2.492304 0.000000 11 H 2.134057 4.569539 5.306894 4.305402 2.459141 12 H 1.090442 2.630782 4.665072 5.011878 4.305404 13 H 3.455409 1.082007 2.757415 4.963962 6.026283 14 H 4.253278 2.757353 1.081997 3.708702 5.565510 15 S 4.050494 2.777625 2.778561 4.529563 5.793344 16 O 5.172515 3.347064 3.348995 5.553111 7.063864 17 O 4.023070 3.554379 3.555905 4.505332 5.380101 18 H 4.660751 4.042116 1.081974 2.416620 4.747097 19 H 2.686933 1.081976 4.042103 5.613458 5.927114 11 12 13 14 15 11 H 0.000000 12 H 2.492306 0.000000 13 H 5.565484 3.708711 0.000000 14 H 6.026321 4.963963 2.172124 0.000000 15 S 5.792582 4.527717 2.653390 2.653460 0.000000 16 O 7.062792 5.550440 2.775270 2.776342 1.408243 17 O 5.378673 4.502060 3.779802 3.780240 1.405145 18 H 5.927096 5.613423 3.787851 1.794986 3.439502 19 H 4.747099 2.416618 1.794989 3.787773 3.437951 16 17 18 19 16 O 0.000000 17 O 2.646545 0.000000 18 H 3.918314 4.078097 0.000000 19 H 3.915241 4.075515 5.121966 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7956624 0.6632906 0.6344250 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0540718996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000376 0.000001 -0.000604 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697689952790E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.29D-08 Max=4.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.50D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678266 -0.000030806 -0.000984318 2 6 0.000677968 0.000032925 -0.000983541 3 6 0.000267930 0.000005644 -0.000169515 4 6 -0.000073577 0.000005853 0.000508157 5 6 -0.000074091 -0.000006789 0.000508812 6 6 0.000267508 -0.000005151 -0.000169303 7 6 0.001562027 0.000069479 -0.002605516 8 6 0.001559761 -0.000063601 -0.002603191 9 1 0.000017586 -0.000000265 -0.000007879 10 1 -0.000035470 -0.000001750 0.000093353 11 1 -0.000035595 0.000001585 0.000093515 12 1 0.000017493 0.000000302 -0.000007805 13 1 0.000115312 0.000045776 -0.000159950 14 1 0.000115212 -0.000045381 -0.000160088 15 16 -0.003350284 0.000003756 0.004566705 16 8 -0.000568825 -0.000003902 0.000674895 17 8 -0.001490008 -0.000008524 0.002096988 18 1 0.000174219 -0.000021854 -0.000345488 19 1 0.000174568 0.000022702 -0.000345829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004566705 RMS 0.001042207 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 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 = 0.003488998 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.66491 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714877 -0.742754 -0.710524 2 6 0 0.715728 0.745272 -0.708494 3 6 0 1.862937 1.415572 -0.073302 4 6 0 2.895992 0.727230 0.449244 5 6 0 2.895008 -0.730388 0.447528 6 6 0 1.861080 -1.416103 -0.076741 7 6 0 -0.281090 -1.477616 -1.239197 8 6 0 -0.279615 1.482707 -1.234741 9 1 0 1.841306 2.505709 -0.060641 10 1 0 3.753714 1.226840 0.898032 11 1 0 3.752010 -1.232212 0.895223 12 1 0 1.837971 -2.506238 -0.066643 13 1 0 -1.109605 -1.078641 -1.809219 14 1 0 -1.108897 1.086226 -1.805373 15 16 0 -1.898883 -0.000117 0.506245 16 8 0 -3.116196 0.000216 -0.200715 17 8 0 -1.406487 -0.003341 1.821799 18 1 0 -0.298522 2.563232 -1.185107 19 1 0 -0.301260 -2.558253 -1.192517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488028 0.000000 3 C 2.526354 1.472705 0.000000 4 C 2.874574 2.468650 1.346875 0.000000 5 C 2.468645 2.874582 2.437535 1.457619 0.000000 6 C 1.472705 2.526358 2.831678 2.437536 1.346875 7 C 1.345908 2.493296 3.785063 4.219719 3.673009 8 C 2.493290 1.345902 2.438027 3.673014 4.219721 9 H 3.499101 2.187643 1.090425 2.129632 3.441053 10 H 3.962485 3.470187 2.134045 1.089362 2.184278 11 H 3.470183 3.962494 3.393729 2.184279 1.089362 12 H 2.187646 3.499102 3.921895 3.441055 2.129635 13 H 2.156081 2.805369 4.250943 4.940307 4.609893 14 H 2.805354 2.156072 3.455479 4.609914 4.940334 15 S 2.977210 2.977816 4.060954 4.850063 4.849550 16 O 3.935610 3.936570 5.177956 6.090763 6.090039 17 O 3.385199 3.386236 4.036565 4.574818 4.573847 18 H 3.490237 2.135613 2.687962 4.030748 4.869503 19 H 2.135623 3.490246 4.661295 4.869517 4.030753 6 7 8 9 10 6 C 0.000000 7 C 2.438028 0.000000 8 C 3.785054 2.960327 0.000000 9 H 3.921896 4.664809 2.631226 0.000000 10 H 3.393729 5.306739 4.569676 2.492362 0.000000 11 H 2.134045 4.569668 5.306744 4.305406 2.459054 12 H 1.090426 2.631228 4.664794 5.011952 4.305408 13 H 3.455478 1.081917 2.753073 4.961146 6.024643 14 H 4.250950 2.753018 1.081908 3.709814 5.565353 15 S 4.059829 2.801219 2.802112 4.537570 5.797481 16 O 5.176350 3.361585 3.363507 5.556432 7.064525 17 O 4.034519 3.579064 3.580588 4.515204 5.384642 18 H 4.661273 4.041248 1.081830 2.417974 4.748266 19 H 2.687969 1.081832 4.041238 5.613862 5.927912 11 12 13 14 15 11 H 0.000000 12 H 2.492364 0.000000 13 H 5.565329 3.709825 0.000000 14 H 6.024681 4.961149 2.164870 0.000000 15 S 5.796720 4.535738 2.673490 2.673537 0.000000 16 O 7.063442 5.553742 2.788839 2.789910 1.407708 17 O 5.383192 4.511897 3.798512 3.798959 1.404687 18 H 5.927898 5.613830 3.782937 1.795267 3.463032 19 H 4.748267 2.417976 1.795270 3.782868 3.461539 16 17 18 19 16 O 0.000000 17 O 2.648335 0.000000 18 H 3.934128 4.105650 0.000000 19 H 3.931068 4.103072 5.121491 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7832983 0.6602312 0.6332429 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7455191209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000361 0.000001 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742526151845E-02 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.16D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.28D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675700 -0.000023838 -0.000977364 2 6 0.000675564 0.000026154 -0.000976848 3 6 0.000269999 0.000006560 -0.000204444 4 6 -0.000096172 0.000006404 0.000506280 5 6 -0.000096677 -0.000007355 0.000506741 6 6 0.000269484 -0.000005920 -0.000204344 7 6 0.001391246 0.000109488 -0.002331587 8 6 0.001389684 -0.000103953 -0.002330316 9 1 0.000019617 -0.000000013 -0.000015043 10 1 -0.000038367 -0.000001918 0.000093007 11 1 -0.000038482 0.000001743 0.000093124 12 1 0.000019516 0.000000069 -0.000014997 13 1 0.000107988 0.000044793 -0.000153092 14 1 0.000107925 -0.000044405 -0.000153259 15 16 -0.002879614 0.000004351 0.004059343 16 8 -0.000535311 -0.000004327 0.000716254 17 8 -0.001535874 -0.000008585 0.001981843 18 1 0.000146763 -0.000022340 -0.000297546 19 1 0.000147011 0.000023091 -0.000297750 ------------------------------------------------------------------- Cartesian Forces: Max 0.004059343 RMS 0.000941394 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003161750 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 3.90924 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719229 -0.742805 -0.716754 2 6 0 0.720079 0.745338 -0.714721 3 6 0 1.864693 1.415651 -0.074704 4 6 0 2.895319 0.727269 0.452498 5 6 0 2.894332 -0.730434 0.450785 6 6 0 1.862832 -1.416178 -0.078143 7 6 0 -0.272652 -1.476867 -1.253515 8 6 0 -0.271185 1.481992 -1.249054 9 1 0 1.842908 2.505769 -0.062032 10 1 0 3.750976 1.226788 0.905289 11 1 0 3.749264 -1.232175 0.902487 12 1 0 1.839565 -2.506292 -0.068032 13 1 0 -1.101904 -1.074907 -1.820223 14 1 0 -1.101197 1.082522 -1.816394 15 16 0 -1.905319 -0.000106 0.515530 16 8 0 -3.118746 0.000194 -0.197209 17 8 0 -1.413996 -0.003382 1.831098 18 1 0 -0.288275 2.562704 -1.206291 19 1 0 -0.290999 -2.557674 -1.213716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488145 0.000000 3 C 2.526509 1.472780 0.000000 4 C 2.874654 2.468683 1.346848 0.000000 5 C 2.468678 2.874662 2.437616 1.457704 0.000000 6 C 1.472781 2.526513 2.831832 2.437617 1.346849 7 C 1.345655 2.492792 3.784772 4.219566 3.673090 8 C 2.492787 1.345651 2.438334 3.673096 4.219571 9 H 3.499221 2.187662 1.090409 2.129640 3.441145 10 H 3.962551 3.470240 2.134039 1.089352 2.184292 11 H 3.470236 3.962560 3.393743 2.184293 1.089353 12 H 2.187665 3.499222 3.922030 3.441146 2.129643 13 H 2.155101 2.802686 4.248578 4.938713 4.609342 14 H 2.802673 2.155092 3.455570 4.609361 4.938740 15 S 2.993054 2.993647 4.070102 4.855838 4.855328 16 O 3.943606 3.944571 5.182007 6.092597 6.091865 17 O 3.404254 3.405299 4.049141 4.583076 4.582091 18 H 3.490144 2.135705 2.689143 4.031832 4.870281 19 H 2.135715 3.490152 4.661723 4.870291 4.031836 6 7 8 9 10 6 C 0.000000 7 C 2.438335 0.000000 8 C 3.784766 2.958863 0.000000 9 H 3.922030 4.664399 2.631830 0.000000 10 H 3.393744 5.306578 4.569913 2.492434 0.000000 11 H 2.134039 4.569906 5.306585 4.305428 2.458965 12 H 1.090410 2.631834 4.664386 5.012066 4.305431 13 H 3.455571 1.081845 2.748466 4.958265 6.023011 14 H 4.248586 2.748416 1.081837 3.710953 5.565246 15 S 4.068989 2.824172 2.825025 4.545568 5.800936 16 O 5.180387 3.376055 3.377974 5.560053 7.064922 17 O 4.047073 3.603979 3.605509 4.526279 5.389563 18 H 4.661704 4.039877 1.081692 2.419610 4.749631 19 H 2.689150 1.081695 4.039869 5.614123 5.928735 11 12 13 14 15 11 H 0.000000 12 H 2.492436 0.000000 13 H 5.565224 3.710967 0.000000 14 H 6.023048 4.958270 2.157432 0.000000 15 S 5.800176 4.543750 2.693774 2.693801 0.000000 16 O 7.063826 5.557339 2.803153 2.804228 1.407268 17 O 5.388090 4.522932 3.818077 3.818537 1.404324 18 H 5.928724 5.614095 3.777714 1.795552 3.485326 19 H 4.749631 2.419614 1.795554 3.777653 3.483887 16 17 18 19 16 O 0.000000 17 O 2.649569 0.000000 18 H 3.949212 4.132527 0.000000 19 H 3.946153 4.129942 5.120384 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7710479 0.6571591 0.6320639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4366811675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000348 0.000001 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783336291232E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.13D-09 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661965 -0.000018527 -0.000957977 2 6 0.000661973 0.000020967 -0.000957690 3 6 0.000270308 0.000005660 -0.000233110 4 6 -0.000115525 0.000007189 0.000498004 5 6 -0.000116012 -0.000008128 0.000498295 6 6 0.000269725 -0.000004900 -0.000233088 7 6 0.001243319 0.000123942 -0.002084091 8 6 0.001242394 -0.000118761 -0.002083656 9 1 0.000021504 0.000000069 -0.000021271 10 1 -0.000040727 -0.000002069 0.000091394 11 1 -0.000040830 0.000001892 0.000091473 12 1 0.000021399 0.000000002 -0.000021248 13 1 0.000100277 0.000041327 -0.000144483 14 1 0.000100252 -0.000040947 -0.000144671 15 16 -0.002471352 0.000004947 0.003610834 16 8 -0.000502255 -0.000004691 0.000736713 17 8 -0.001556717 -0.000008635 0.001867240 18 1 0.000125073 -0.000020938 -0.000256289 19 1 0.000125229 0.000021599 -0.000256381 ------------------------------------------------------------------- Cartesian Forces: Max 0.003610834 RMS 0.000852194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002905406 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 4.15357 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723855 -0.742840 -0.723416 2 6 0 0.724707 0.745390 -0.721382 3 6 0 1.866592 1.415738 -0.076428 4 6 0 2.894474 0.727304 0.455991 5 6 0 2.893483 -0.730475 0.454279 6 6 0 1.864727 -1.416259 -0.079867 7 6 0 -0.264369 -1.476010 -1.267546 8 6 0 -0.262906 1.481171 -1.263084 9 1 0 1.844797 2.505843 -0.064034 10 1 0 3.747876 1.226736 0.913096 11 1 0 3.746157 -1.232139 0.910299 12 1 0 1.841445 -2.506360 -0.070033 13 1 0 -1.094040 -1.071246 -1.831525 14 1 0 -1.093333 1.078891 -1.827715 15 16 0 -1.911377 -0.000092 0.524590 16 8 0 -3.121356 0.000168 -0.193304 17 8 0 -1.422274 -0.003428 1.840693 18 1 0 -0.278626 2.561995 -1.226322 19 1 0 -0.281342 -2.556914 -1.233753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488232 0.000000 3 C 2.526638 1.472832 0.000000 4 C 2.874701 2.468689 1.346830 0.000000 5 C 2.468685 2.874709 2.437701 1.457780 0.000000 6 C 1.472833 2.526641 2.832000 2.437701 1.346831 7 C 1.345438 2.492225 3.784437 4.219415 3.673219 8 C 2.492221 1.345434 2.438687 3.673225 4.219421 9 H 3.499319 2.187671 1.090393 2.129658 3.441241 10 H 3.962588 3.470269 2.134036 1.089345 2.184302 11 H 3.470266 3.962596 3.393766 2.184303 1.089345 12 H 2.187675 3.499320 3.922184 3.441243 2.129661 13 H 2.154182 2.800075 4.246268 4.937181 4.608836 14 H 2.800063 2.154173 3.455666 4.608853 4.937206 15 S 3.008927 3.009507 4.079075 4.861072 4.860565 16 O 3.952054 3.953027 5.186243 6.094302 6.093562 17 O 3.424508 3.425564 4.062761 4.591915 4.590916 18 H 3.489960 2.135812 2.690376 4.032968 4.871043 19 H 2.135821 3.489967 4.662080 4.871050 4.032971 6 7 8 9 10 6 C 0.000000 7 C 2.438688 0.000000 8 C 3.784432 2.957185 0.000000 9 H 3.922184 4.663923 2.632506 0.000000 10 H 3.393766 5.306425 4.570216 2.492510 0.000000 11 H 2.134036 4.570208 5.306434 4.305462 2.458878 12 H 1.090394 2.632510 4.663912 5.012207 4.305465 13 H 3.455668 1.081786 2.743855 4.955436 6.021446 14 H 4.246277 2.743810 1.081779 3.712057 5.565178 15 S 4.077972 2.846528 2.847345 4.553574 5.803723 16 O 5.184607 3.390498 3.392423 5.563973 7.065050 17 O 4.060667 3.629104 3.630648 4.538522 5.394831 18 H 4.662063 4.038241 1.081563 2.421362 4.751078 19 H 2.690383 1.081565 4.038234 5.614287 5.929551 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 H 5.565159 3.712072 0.000000 14 H 6.021482 4.955441 2.150141 0.000000 15 S 5.802965 4.551772 2.714164 2.714174 0.000000 16 O 7.063940 5.561229 2.818103 2.819188 1.406918 17 O 5.393334 4.535130 3.838380 3.838859 1.404052 18 H 5.929544 5.614261 3.772481 1.795833 3.506545 19 H 4.751078 2.421369 1.795834 3.772427 3.505157 16 17 18 19 16 O 0.000000 17 O 2.650289 0.000000 18 H 3.963735 4.158835 0.000000 19 H 3.960667 4.156229 5.118916 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7589021 0.6540857 0.6308840 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1275733993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000337 0.000001 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820569126506E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.06D-09 Max=9.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639998 -0.000014466 -0.000928256 2 6 0.000640135 0.000016973 -0.000928165 3 6 0.000268425 0.000003529 -0.000254041 4 6 -0.000130796 0.000008121 0.000483261 5 6 -0.000131260 -0.000009022 0.000483412 6 6 0.000267797 -0.000002682 -0.000254070 7 6 0.001115910 0.000121988 -0.001863586 8 6 0.001115553 -0.000117152 -0.001863820 9 1 0.000023040 -0.000000006 -0.000026211 10 1 -0.000042424 -0.000002200 0.000088560 11 1 -0.000042514 0.000002024 0.000088605 12 1 0.000022933 0.000000089 -0.000026204 13 1 0.000092633 0.000036491 -0.000135139 14 1 0.000092645 -0.000036123 -0.000135343 15 16 -0.002123945 0.000005527 0.003220577 16 8 -0.000468887 -0.000004998 0.000738492 17 8 -0.001555388 -0.000008676 0.001754346 18 1 0.000108033 -0.000018522 -0.000221207 19 1 0.000108109 0.000019105 -0.000221211 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220577 RMS 0.000773785 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002749116 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 4.39791 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728705 -0.742862 -0.730445 2 6 0 0.729558 0.745432 -0.728412 3 6 0 1.868622 1.415826 -0.078455 4 6 0 2.893467 0.727335 0.459681 5 6 0 2.892473 -0.730512 0.457970 6 6 0 1.866752 -1.416340 -0.081894 7 6 0 -0.256219 -1.475129 -1.281273 8 6 0 -0.254757 1.480326 -1.276815 9 1 0 1.846966 2.505925 -0.066617 10 1 0 3.744442 1.226686 0.921362 11 1 0 3.742716 -1.232108 0.918569 12 1 0 1.843604 -2.506434 -0.072616 13 1 0 -1.086071 -1.067779 -1.843025 14 1 0 -1.085360 1.075457 -1.839237 15 16 0 -1.917085 -0.000075 0.533436 16 8 0 -3.124004 0.000138 -0.189066 17 8 0 -1.431255 -0.003479 1.850547 18 1 0 -0.269439 2.561210 -1.245265 19 1 0 -0.272153 -2.556079 -1.252695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488295 0.000000 3 C 2.526744 1.472868 0.000000 4 C 2.874731 2.468683 1.346818 0.000000 5 C 2.468680 2.874738 2.437784 1.457848 0.000000 6 C 1.472869 2.526748 2.832169 2.437784 1.346818 7 C 1.345251 2.491646 3.784090 4.219276 3.673375 8 C 2.491643 1.345248 2.439050 3.673381 4.219283 9 H 3.499399 2.187672 1.090378 2.129680 3.441337 10 H 3.962608 3.470286 2.134036 1.089339 2.184310 11 H 3.470284 3.962616 3.393793 2.184311 1.089339 12 H 2.187676 3.499400 3.922344 3.441339 2.129682 13 H 2.153326 2.797606 4.244079 4.935748 4.608377 14 H 2.797594 2.153317 3.455751 4.608392 4.935772 15 S 3.024786 3.025353 4.087880 4.865796 4.865294 16 O 3.960871 3.961854 5.190637 6.095871 6.095121 17 O 3.445814 3.446884 4.077335 4.601285 4.600269 18 H 3.489730 2.135926 2.691590 4.034094 4.871769 19 H 2.135935 3.489738 4.662380 4.871774 4.034096 6 7 8 9 10 6 C 0.000000 7 C 2.439051 0.000000 8 C 3.784087 2.955459 0.000000 9 H 3.922345 4.663428 2.633186 0.000000 10 H 3.393793 5.306288 4.570548 2.492583 0.000000 11 H 2.134035 4.570540 5.306298 4.305501 2.458796 12 H 1.090379 2.633192 4.663419 5.012364 4.305504 13 H 3.455754 1.081736 2.739437 4.952745 6.019988 14 H 4.244087 2.739395 1.081730 3.713079 5.565138 15 S 4.086790 2.868350 2.869134 4.561598 5.805886 16 O 5.188982 3.404926 3.406865 5.568168 7.064914 17 O 4.075212 3.654417 3.655984 4.551853 5.400420 18 H 4.662365 4.036521 1.081443 2.423105 4.752522 19 H 2.691597 1.081445 4.036515 5.614386 5.930335 11 12 13 14 15 11 H 0.000000 12 H 2.492585 0.000000 13 H 5.565122 3.713095 0.000000 14 H 6.020021 4.952749 2.143239 0.000000 15 S 5.805133 4.559815 2.734619 2.734614 0.000000 16 O 7.063789 5.565392 2.833584 2.834685 1.406649 17 O 5.398897 4.548412 3.859321 3.859825 1.403860 18 H 5.930330 5.614363 3.767461 1.796104 3.526853 19 H 4.752521 2.423113 1.796104 3.767412 3.525510 16 17 18 19 16 O 0.000000 17 O 2.650553 0.000000 18 H 3.977836 4.184674 0.000000 19 H 3.974746 4.182032 5.117295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7468592 0.6510193 0.6296996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8183378417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000328 0.000001 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854626344386E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.87D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612462 -0.000011371 -0.000890456 2 6 0.000612713 0.000013897 -0.000890530 3 6 0.000264118 0.000000780 -0.000266700 4 6 -0.000141505 0.000009088 0.000462522 5 6 -0.000141943 -0.000009934 0.000462557 6 6 0.000263460 0.000000124 -0.000266752 7 6 0.001006437 0.000111028 -0.001669368 8 6 0.001006575 -0.000106519 -0.001670138 9 1 0.000024084 -0.000000203 -0.000029683 10 1 -0.000043380 -0.000002307 0.000084642 11 1 -0.000043458 0.000002136 0.000084662 12 1 0.000023977 0.000000294 -0.000029687 13 1 0.000085388 0.000031201 -0.000125785 14 1 0.000085434 -0.000030845 -0.000126003 15 16 -0.001833557 0.000006086 0.002885469 16 8 -0.000434810 -0.000005255 0.000724224 17 8 -0.001535188 -0.000008712 0.001644284 18 1 0.000094594 -0.000015741 -0.000191663 19 1 0.000094600 0.000016254 -0.000191594 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885469 RMS 0.000705064 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002715171 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 4.64226 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733730 -0.742875 -0.737774 2 6 0 0.734586 0.745466 -0.735742 3 6 0 1.870766 1.415910 -0.080749 4 6 0 2.892317 0.727361 0.463517 5 6 0 2.891320 -0.730546 0.461806 6 6 0 1.868890 -1.416417 -0.084189 7 6 0 -0.248179 -1.474279 -1.294701 8 6 0 -0.246714 1.479513 -1.290251 9 1 0 1.849391 2.506010 -0.069717 10 1 0 3.740716 1.226640 0.929981 11 1 0 3.738983 -1.232080 0.927188 12 1 0 1.846018 -2.506510 -0.075717 13 1 0 -1.078030 -1.064579 -1.854659 14 1 0 -1.077313 1.072291 -1.850897 15 16 0 -1.922481 -0.000055 0.542094 16 8 0 -3.126664 0.000104 -0.184576 17 8 0 -1.440864 -0.003534 1.860621 18 1 0 -0.260599 2.560419 -1.263214 19 1 0 -0.263316 -2.555240 -1.270634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488343 0.000000 3 C 2.526834 1.472894 0.000000 4 C 2.874751 2.468675 1.346808 0.000000 5 C 2.468672 2.874758 2.437861 1.457908 0.000000 6 C 1.472896 2.526837 2.832329 2.437861 1.346808 7 C 1.345088 2.491090 3.783754 4.219154 3.673541 8 C 2.491087 1.345085 2.439398 3.673548 4.219161 9 H 3.499465 2.187669 1.090365 2.129701 3.441428 10 H 3.962621 3.470300 2.134036 1.089334 2.184316 11 H 3.470298 3.962629 3.393821 2.184317 1.089335 12 H 2.187673 3.499466 3.922501 3.441429 2.129703 13 H 2.152533 2.795320 4.242050 4.934435 4.607964 14 H 2.795308 2.152524 3.455816 4.607977 4.934456 15 S 3.040608 3.041163 4.096537 4.870070 4.869572 16 O 3.969973 3.970970 5.195151 6.097299 6.096539 17 O 3.468017 3.469105 4.092754 4.611135 4.610102 18 H 3.489488 2.136041 2.692738 4.035168 4.872446 19 H 2.136049 3.489495 4.662635 4.872450 4.035168 6 7 8 9 10 6 C 0.000000 7 C 2.439399 0.000000 8 C 3.783752 2.953796 0.000000 9 H 3.922502 4.662948 2.633829 0.000000 10 H 3.393821 5.306171 4.570883 2.492648 0.000000 11 H 2.134036 4.570876 5.306181 4.305542 2.458722 12 H 1.090366 2.633834 4.662939 5.012525 4.305545 13 H 3.455820 1.081693 2.735334 4.950244 6.018656 14 H 4.242055 2.735294 1.081687 3.713993 5.565115 15 S 4.095462 2.889713 2.890468 4.569649 5.807498 16 O 5.193474 3.419337 3.421298 5.572601 7.064527 17 O 4.090599 3.679897 3.681496 4.566158 5.406310 18 H 4.662622 4.034839 1.081333 2.424758 4.753902 19 H 2.692745 1.081335 4.034835 5.614444 5.931070 11 12 13 14 15 11 H 0.000000 12 H 2.492650 0.000000 13 H 5.565101 3.714008 0.000000 14 H 6.018686 4.950247 2.136874 0.000000 15 S 5.806750 4.567887 2.755129 2.755112 0.000000 16 O 7.063385 5.569788 2.849497 2.850623 1.406452 17 O 5.404760 4.562662 3.880821 3.881357 1.403738 18 H 5.931067 5.614423 3.762793 1.796362 3.546409 19 H 4.753900 2.424766 1.796361 3.762748 3.545107 16 17 18 19 16 O 0.000000 17 O 2.650427 0.000000 18 H 3.991616 4.210133 0.000000 19 H 3.988493 4.207444 5.115665 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7349222 0.6479652 0.6285075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5091921856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000321 0.000001 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885860061089E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.01D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.91D-09 Max=9.00D-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 0.000581527 -0.000009045 -0.000846803 2 6 0.000581869 0.000011548 -0.000847026 3 6 0.000257392 -0.000002080 -0.000271409 4 6 -0.000147564 0.000010001 0.000436697 5 6 -0.000147976 -0.000010781 0.000436650 6 6 0.000256708 0.000003016 -0.000271474 7 6 0.000912396 0.000096354 -0.001499779 8 6 0.000912962 -0.000092148 -0.001500982 9 1 0.000024576 -0.000000472 -0.000031686 10 1 -0.000043576 -0.000002387 0.000079846 11 1 -0.000043642 0.000002224 0.000079846 12 1 0.000024470 0.000000567 -0.000031697 13 1 0.000078752 0.000026082 -0.000116878 14 1 0.000078828 -0.000025740 -0.000117109 15 16 -0.001594802 0.000006611 0.002600662 16 8 -0.000399959 -0.000005465 0.000696824 17 8 -0.001499665 -0.000008742 0.001538114 18 1 0.000083878 -0.000013016 -0.000166961 19 1 0.000083826 0.000013472 -0.000166835 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600662 RMS 0.000644826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002806410 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 4.88662 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738890 -0.742882 -0.745334 2 6 0 0.739750 0.745496 -0.743305 3 6 0 1.873006 1.415987 -0.083268 4 6 0 2.891048 0.727383 0.467444 5 6 0 2.890047 -0.730575 0.465732 6 6 0 1.871123 -1.416485 -0.086708 7 6 0 -0.240226 -1.473491 -1.307847 8 6 0 -0.238755 1.478764 -1.303410 9 1 0 1.852034 2.506094 -0.073242 10 1 0 3.736751 1.226597 0.938837 11 1 0 3.735011 -1.232057 0.936044 12 1 0 1.848650 -2.506583 -0.079244 13 1 0 -1.069931 -1.061678 -1.866396 14 1 0 -1.069203 1.069425 -1.862661 15 16 0 -1.927616 -0.000031 0.550601 16 8 0 -3.129310 0.000066 -0.179913 17 8 0 -1.451021 -0.003594 1.870883 18 1 0 -0.252012 2.559667 -1.280278 19 1 0 -0.254738 -2.554440 -1.287684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526909 1.472914 0.000000 4 C 2.874769 2.468668 1.346800 0.000000 5 C 2.468666 2.874775 2.437930 1.457960 0.000000 6 C 1.472916 2.526912 2.832475 2.437930 1.346800 7 C 1.344945 2.490575 3.783441 4.219050 3.673706 8 C 2.490572 1.344943 2.439717 3.673712 4.219057 9 H 3.499520 2.187662 1.090354 2.129719 3.441510 10 H 3.962632 3.470314 2.134037 1.089330 2.184321 11 H 3.470312 3.962640 3.393847 2.184323 1.089330 12 H 2.187666 3.499522 3.922648 3.441511 2.129721 13 H 2.151800 2.793234 4.240194 4.933245 4.607589 14 H 2.793221 2.151790 3.455856 4.607600 4.933263 15 S 3.056391 3.056934 4.105073 4.873969 4.873477 16 O 3.979277 3.980289 5.199744 6.098588 6.097816 17 O 3.490967 3.492075 4.108901 4.621421 4.620370 18 H 3.489252 2.136153 2.693796 4.036164 4.873067 19 H 2.136160 3.489259 4.662853 4.873069 4.036164 6 7 8 9 10 6 C 0.000000 7 C 2.439718 0.000000 8 C 3.783439 2.952259 0.000000 9 H 3.922648 4.662499 2.634410 0.000000 10 H 3.393847 5.306073 4.571204 2.492704 0.000000 11 H 2.134037 4.571197 5.306083 4.305581 2.458657 12 H 1.090355 2.634416 4.662492 5.012681 4.305584 13 H 3.455861 1.081655 2.731603 4.947957 6.017452 14 H 4.240198 2.731565 1.081649 3.714790 5.565096 15 S 4.104013 2.910704 2.911433 4.577729 5.808649 16 O 5.198042 3.433718 3.435710 5.577217 7.063907 17 O 4.106710 3.705529 3.707170 4.581302 5.412491 18 H 4.662842 4.033269 1.081231 2.426277 4.755184 19 H 2.693802 1.081234 4.033266 5.614477 5.931747 11 12 13 14 15 11 H 0.000000 12 H 2.492706 0.000000 13 H 5.565084 3.714805 0.000000 14 H 6.017479 4.947958 2.131107 0.000000 15 S 5.807908 4.575990 2.775715 2.775688 0.000000 16 O 7.062747 5.574362 2.865758 2.866917 1.406314 17 O 5.410912 4.577748 3.902822 3.903397 1.403673 18 H 5.931745 5.614459 3.758545 1.796605 3.565364 19 H 4.755182 2.426285 1.796603 3.758504 3.564101 16 17 18 19 16 O 0.000000 17 O 2.649987 0.000000 18 H 4.005147 4.235298 0.000000 19 H 4.001977 4.232546 5.114112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7230966 0.6449258 0.6273052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2003664262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000316 0.000001 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914575373179E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.72D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.83D-09 Max=8.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548869 -0.000007326 -0.000799374 2 6 0.000549291 0.000009783 -0.000799712 3 6 0.000248438 -0.000004707 -0.000269199 4 6 -0.000149219 0.000010760 0.000407018 5 6 -0.000149609 -0.000011469 0.000406909 6 6 0.000247740 0.000005650 -0.000269256 7 6 0.000831524 0.000081247 -0.001352536 8 6 0.000832455 -0.000077317 -0.001354100 9 1 0.000024524 -0.000000761 -0.000032365 10 1 -0.000043046 -0.000002437 0.000074414 11 1 -0.000043102 0.000002284 0.000074402 12 1 0.000024419 0.000000858 -0.000032380 13 1 0.000072821 0.000021491 -0.000108664 14 1 0.000072926 -0.000021161 -0.000108908 15 16 -0.001401343 0.000007109 0.002360287 16 8 -0.000364593 -0.000005640 0.000659299 17 8 -0.001452416 -0.000008772 0.001436808 18 1 0.000075212 -0.000010583 -0.000146409 19 1 0.000075110 0.000010989 -0.000146232 ------------------------------------------------------------------- Cartesian Forces: Max 0.002360287 RMS 0.000591903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002998391 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 5.13099 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744152 -0.742884 -0.753061 2 6 0 0.745017 0.745522 -0.751036 3 6 0 1.875319 1.416057 -0.085961 4 6 0 2.889690 0.727403 0.471404 5 6 0 2.888685 -0.730601 0.469692 6 6 0 1.873429 -1.416545 -0.089402 7 6 0 -0.232336 -1.472781 -1.320742 8 6 0 -0.230855 1.478092 -1.316322 9 1 0 1.854851 2.506173 -0.077089 10 1 0 3.732605 1.226559 0.947816 11 1 0 3.730858 -1.232038 0.945020 12 1 0 1.851454 -2.506651 -0.083093 13 1 0 -1.061771 -1.059076 -1.878226 14 1 0 -1.061029 1.066860 -1.874524 15 16 0 -1.932547 -0.000004 0.558999 16 8 0 -3.131912 0.000023 -0.175160 17 8 0 -1.461650 -0.003660 1.881302 18 1 0 -0.243606 2.558975 -1.296579 19 1 0 -0.246346 -2.553701 -1.303962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488407 0.000000 3 C 2.526972 1.472930 0.000000 4 C 2.874785 2.468665 1.346792 0.000000 5 C 2.468663 2.874792 2.437991 1.458005 0.000000 6 C 1.472932 2.526975 2.832604 2.437991 1.346792 7 C 1.344819 2.490111 3.783157 4.218962 3.673861 8 C 2.490108 1.344817 2.440001 3.673867 4.218969 9 H 3.499566 2.187654 1.090345 2.129732 3.441582 10 H 3.962643 3.470328 2.134038 1.089326 2.184326 11 H 3.470327 3.962651 3.393870 2.184327 1.089327 12 H 2.187658 3.499568 3.922781 3.441584 2.129734 13 H 2.151123 2.791346 4.238513 4.932171 4.607246 14 H 2.791331 2.151113 3.455869 4.607254 4.932185 15 S 3.072147 3.072678 4.113520 4.877577 4.877092 16 O 3.988703 3.989735 5.204370 6.099739 6.098954 17 O 3.514525 3.515659 4.125661 4.632108 4.631037 18 H 3.489033 2.136260 2.694754 4.037073 4.873630 19 H 2.136267 3.489040 4.663042 4.873632 4.037073 6 7 8 9 10 6 C 0.000000 7 C 2.440001 0.000000 8 C 3.783155 2.950877 0.000000 9 H 3.922781 4.662092 2.634923 0.000000 10 H 3.393870 5.305992 4.571499 2.492750 0.000000 11 H 2.134038 4.571493 5.306001 4.305616 2.458599 12 H 1.090346 2.634928 4.662085 5.012828 4.305619 13 H 3.455875 1.081620 2.728256 4.945885 6.016368 14 H 4.238514 2.728220 1.081615 3.715474 5.565073 15 S 4.112477 2.931419 2.932124 4.585839 5.809439 16 O 5.202640 3.448051 3.450083 5.581954 7.063078 17 O 4.123430 3.731302 3.732995 4.597145 5.418959 18 H 4.663032 4.031844 1.081139 2.427646 4.756353 19 H 2.694759 1.081141 4.031842 5.614497 5.932362 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 H 5.565063 3.715488 0.000000 14 H 6.016390 4.945883 2.125940 0.000000 15 S 5.808708 4.584128 2.796418 2.796386 0.000000 16 O 7.061898 5.579053 2.882293 2.883493 1.406224 17 O 5.417350 4.593525 3.925285 3.925906 1.403654 18 H 5.932362 5.614480 3.754731 1.796833 3.583862 19 H 4.756351 2.427654 1.796831 3.754692 3.582634 16 17 18 19 16 O 0.000000 17 O 2.649307 0.000000 18 H 4.018474 4.260242 0.000000 19 H 4.015245 4.257415 5.112682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7113878 0.6419008 0.6260898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8920534972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000314 0.000001 -0.000503 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941036477133E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.21D-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 0.000515735 -0.000006093 -0.000750019 2 6 0.000516228 0.000008485 -0.000750466 3 6 0.000237632 -0.000006903 -0.000261487 4 6 -0.000146984 0.000011292 0.000374839 5 6 -0.000147353 -0.000011926 0.000374696 6 6 0.000236921 0.000007837 -0.000261526 7 6 0.000761836 0.000067436 -0.001225059 8 6 0.000763076 -0.000063756 -0.001226923 9 1 0.000023989 -0.000001027 -0.000031956 10 1 -0.000041875 -0.000002455 0.000068604 11 1 -0.000041922 0.000002313 0.000068581 12 1 0.000023885 0.000001122 -0.000031972 13 1 0.000067613 0.000017566 -0.000101239 14 1 0.000067742 -0.000017247 -0.000101494 15 16 -0.001246438 0.000007585 0.002158051 16 8 -0.000329191 -0.000005789 0.000614648 17 8 -0.001396959 -0.000008806 0.001341181 18 1 0.000068105 -0.000008530 -0.000129338 19 1 0.000067960 0.000008895 -0.000129121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158051 RMS 0.000545256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003249717 at pt 72 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 = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 5.37536 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749487 -0.742882 -0.760898 2 6 0 0.750358 0.745545 -0.758878 3 6 0 1.877686 1.416117 -0.088781 4 6 0 2.888272 0.727419 0.475345 5 6 0 2.887264 -0.730625 0.473631 6 6 0 1.875788 -1.416595 -0.092222 7 6 0 -0.224487 -1.472150 -1.333420 8 6 0 -0.222991 1.477500 -1.329022 9 1 0 1.857794 2.506246 -0.081153 10 1 0 3.728339 1.226523 0.956809 11 1 0 3.726586 -1.232023 0.954009 12 1 0 1.854383 -2.506711 -0.087159 13 1 0 -1.053536 -1.056755 -1.890157 14 1 0 -1.052776 1.064576 -1.886491 15 16 0 -1.937333 0.000028 0.567332 16 8 0 -3.134444 -0.000024 -0.170394 17 8 0 -1.472681 -0.003732 1.891857 18 1 0 -0.235320 2.558353 -1.312234 19 1 0 -0.238082 -2.553032 -1.319587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527025 1.472944 0.000000 4 C 2.874802 2.468666 1.346785 0.000000 5 C 2.468664 2.874808 2.438044 1.458045 0.000000 6 C 1.472946 2.527028 2.832715 2.438043 1.346785 7 C 1.344707 2.489697 3.782902 4.218887 3.674001 8 C 2.489695 1.344706 2.440248 3.674007 4.218894 9 H 3.499604 2.187645 1.090336 2.129742 3.441646 10 H 3.962655 3.470344 2.134039 1.089323 2.184330 11 H 3.470343 3.962662 3.393890 2.184331 1.089323 12 H 2.187649 3.499606 3.922898 3.441647 2.129744 13 H 2.150496 2.789643 4.236993 4.931200 4.606925 14 H 2.789627 2.150485 3.455857 4.606931 4.931211 15 S 3.087897 3.088416 4.121912 4.880986 4.880509 16 O 3.998181 3.999234 5.208988 6.100759 6.099960 17 O 3.538570 3.539733 4.142928 4.643167 4.642074 18 H 3.488835 2.136361 2.695614 4.037894 4.874138 19 H 2.136368 3.488842 4.663208 4.874139 4.037894 6 7 8 9 10 6 C 0.000000 7 C 2.440249 0.000000 8 C 3.782901 2.949654 0.000000 9 H 3.922898 4.661727 2.635367 0.000000 10 H 3.393889 5.305923 4.571764 2.492788 0.000000 11 H 2.134038 4.571758 5.305931 4.305647 2.458548 12 H 1.090337 2.635371 4.661721 5.012961 4.305649 13 H 3.455864 1.081588 2.725275 4.944017 6.015389 14 H 4.236992 2.725240 1.081582 3.716056 5.565037 15 S 4.120889 2.951950 2.952634 4.593979 5.809976 16 O 5.207226 3.462316 3.464398 5.586751 7.062067 17 O 4.140651 3.757213 3.758967 4.613547 5.425720 18 H 4.663198 4.030573 1.081053 2.428868 4.757407 19 H 2.695619 1.081056 4.030572 5.614508 5.932918 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 H 5.565031 3.716069 0.000000 14 H 6.015406 4.944013 2.121335 0.000000 15 S 5.809255 4.592299 2.817293 2.817259 0.000000 16 O 7.060866 5.583798 2.899042 2.900293 1.406170 17 O 5.424078 4.609855 3.948186 3.948862 1.403668 18 H 5.932917 5.614494 3.751330 1.797046 3.602033 19 H 4.757404 2.428875 1.797043 3.751293 3.600837 16 17 18 19 16 O 0.000000 17 O 2.648462 0.000000 18 H 4.031626 4.285036 0.000000 19 H 4.028325 4.282118 5.111391 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6998005 0.6388885 0.6248586 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5843873106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000313 0.000001 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965474418973E-02 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483051 -0.000005250 -0.000700360 2 6 0.000483595 0.000007559 -0.000700903 3 6 0.000225485 -0.000008596 -0.000249859 4 6 -0.000141560 0.000011567 0.000341530 5 6 -0.000141909 -0.000012125 0.000341360 6 6 0.000224754 0.000009509 -0.000249870 7 6 0.000701628 0.000055605 -0.001114718 8 6 0.000703130 -0.000052150 -0.001116834 9 1 0.000023069 -0.000001238 -0.000030731 10 1 -0.000040176 -0.000002442 0.000062651 11 1 -0.000040214 0.000002311 0.000062623 12 1 0.000022964 0.000001333 -0.000030744 13 1 0.000063085 0.000014306 -0.000094594 14 1 0.000063235 -0.000013998 -0.000094863 15 16 -0.001123406 0.000008050 0.001987750 16 8 -0.000294352 -0.000005922 0.000565743 17 8 -0.001336593 -0.000008849 0.001251847 18 1 0.000062197 -0.000006860 -0.000115140 19 1 0.000062018 0.000007191 -0.000114888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987750 RMS 0.000504015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003518932 at pt 72 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 5.61974 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754872 -0.742878 -0.768794 2 6 0 0.755751 0.745566 -0.766781 3 6 0 1.880088 1.416170 -0.091681 4 6 0 2.886827 0.727433 0.479220 5 6 0 2.885814 -0.730646 0.477504 6 6 0 1.878182 -1.416637 -0.095123 7 6 0 -0.216657 -1.471595 -1.345917 8 6 0 -0.215144 1.476985 -1.341544 9 1 0 1.860817 2.506310 -0.085339 10 1 0 3.724009 1.226490 0.965720 11 1 0 3.722250 -1.232011 0.962915 12 1 0 1.857392 -2.506762 -0.091347 13 1 0 -1.045209 -1.054687 -1.902204 14 1 0 -1.044427 1.062549 -1.898578 15 16 0 -1.942028 0.000064 0.575641 16 8 0 -3.136879 -0.000076 -0.165683 17 8 0 -1.484052 -0.003810 1.902527 18 1 0 -0.227110 2.557800 -1.327350 19 1 0 -0.229898 -2.552432 -1.334667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488445 0.000000 3 C 2.527069 1.472957 0.000000 4 C 2.874819 2.468669 1.346777 0.000000 5 C 2.468668 2.874824 2.438088 1.458080 0.000000 6 C 1.472959 2.527073 2.832810 2.438087 1.346777 7 C 1.344607 2.489332 3.782675 4.218822 3.674125 8 C 2.489330 1.344605 2.440461 3.674130 4.218828 9 H 3.499635 2.187637 1.090329 2.129748 3.441700 10 H 3.962667 3.470361 2.134039 1.089319 2.184332 11 H 3.470360 3.962673 3.393906 2.184334 1.089319 12 H 2.187641 3.499637 3.922998 3.441701 2.129750 13 H 2.149915 2.788109 4.235622 4.930318 4.606621 14 H 2.788092 2.149903 3.455823 4.606624 4.930325 15 S 3.103666 3.104172 4.130284 4.884281 4.883813 16 O 4.007646 4.008725 5.213559 6.101656 6.100841 17 O 3.562999 3.564195 4.160607 4.654579 4.653463 18 H 3.488660 2.136456 2.696383 4.038630 4.874594 19 H 2.136463 3.488666 4.663353 4.874595 4.038630 6 7 8 9 10 6 C 0.000000 7 C 2.440462 0.000000 8 C 3.782674 2.948583 0.000000 9 H 3.922998 4.661403 2.635749 0.000000 10 H 3.393905 5.305863 4.571996 2.492820 0.000000 11 H 2.134038 4.571990 5.305870 4.305673 2.458503 12 H 1.090330 2.635753 4.661399 5.013078 4.305674 13 H 3.455830 1.081557 2.722629 4.942336 6.014500 14 H 4.235617 2.722594 1.081552 3.716548 5.564986 15 S 4.129282 2.972385 2.973050 4.602151 5.810358 16 O 5.211762 3.476495 3.478635 5.591547 7.060902 17 O 4.158281 3.783262 3.785087 4.630385 5.432785 18 H 4.663345 4.029451 1.080975 2.429955 4.758350 19 H 2.696387 1.080978 4.029450 5.614516 5.933416 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564981 3.716559 0.000000 14 H 6.014512 4.942329 2.117239 0.000000 15 S 5.809650 4.600505 2.838398 2.838366 0.000000 16 O 7.059678 5.588537 2.915956 2.917268 1.406141 17 O 5.431108 4.626614 3.971512 3.972252 1.403703 18 H 5.933416 5.614503 3.748307 1.797244 3.619990 19 H 4.758348 2.429960 1.797240 3.748272 3.618826 16 17 18 19 16 O 0.000000 17 O 2.647517 0.000000 18 H 4.044621 4.309739 0.000000 19 H 4.041235 4.306716 5.110238 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883386 0.6358859 0.6236088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2774475196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000314 0.000001 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988094611733E-02 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451528 -0.000004674 -0.000651789 2 6 0.000452121 0.000006908 -0.000652404 3 6 0.000212491 -0.000009792 -0.000235766 4 6 -0.000133681 0.000011561 0.000308266 5 6 -0.000134012 -0.000012049 0.000308087 6 6 0.000211747 0.000010676 -0.000235733 7 6 0.000649418 0.000045832 -0.001019012 8 6 0.000651145 -0.000042587 -0.001021353 9 1 0.000021874 -0.000001385 -0.000028958 10 1 -0.000038089 -0.000002399 0.000056779 11 1 -0.000038122 0.000002277 0.000056746 12 1 0.000021771 0.000001473 -0.000028970 13 1 0.000059171 0.000011642 -0.000088679 14 1 0.000059342 -0.000011345 -0.000088958 15 16 -0.001025949 0.000008529 0.001843628 16 8 -0.000260746 -0.000006053 0.000515161 17 8 -0.001274268 -0.000008916 0.001169244 18 1 0.000057234 -0.000005529 -0.000103285 19 1 0.000057025 0.000005830 -0.000103005 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843628 RMS 0.000467474 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003773626 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 5.86412 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760290 -0.742870 -0.776709 2 6 0 0.761177 0.745585 -0.774703 3 6 0 1.882510 1.416215 -0.094624 4 6 0 2.885381 0.727445 0.482986 5 6 0 2.884365 -0.730664 0.481268 6 6 0 1.880594 -1.416671 -0.098066 7 6 0 -0.208829 -1.471108 -1.358261 8 6 0 -0.207293 1.476539 -1.353920 9 1 0 1.863879 2.506367 -0.089562 10 1 0 3.719670 1.226460 0.974468 11 1 0 3.717905 -1.232001 0.971656 12 1 0 1.860438 -2.506805 -0.095572 13 1 0 -1.036771 -1.052846 -1.914384 14 1 0 -1.035964 1.060748 -1.910802 15 16 0 -1.946681 0.000106 0.583964 16 8 0 -3.139199 -0.000134 -0.161084 17 8 0 -1.495715 -0.003895 1.913299 18 1 0 -0.218937 2.557312 -1.342020 19 1 0 -0.221759 -2.551898 -1.349293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527107 1.472970 0.000000 4 C 2.874835 2.468675 1.346770 0.000000 5 C 2.468674 2.874840 2.438126 1.458111 0.000000 6 C 1.472971 2.527110 2.832889 2.438125 1.346769 7 C 1.344516 2.489012 3.782474 4.218763 3.674231 8 C 2.489009 1.344515 2.440644 3.674235 4.218769 9 H 3.499660 2.187629 1.090323 2.129751 3.441745 10 H 3.962678 3.470377 2.134039 1.089315 2.184334 11 H 3.470377 3.962683 3.393918 2.184336 1.089315 12 H 2.187633 3.499663 3.923083 3.441746 2.129753 13 H 2.149376 2.786726 4.234382 4.929513 4.606328 14 H 2.786707 2.149363 3.455770 4.606328 4.929516 15 S 3.119477 3.119970 4.138666 4.887540 4.887082 16 O 4.017047 4.018154 5.218048 6.102439 6.101607 17 O 3.587728 3.588961 4.178622 4.666333 4.665191 18 H 3.488505 2.136545 2.697069 4.039289 4.875003 19 H 2.136552 3.488512 4.663482 4.875004 4.039288 6 7 8 9 10 6 C 0.000000 7 C 2.440644 0.000000 8 C 3.782473 2.947650 0.000000 9 H 3.923083 4.661118 2.636077 0.000000 10 H 3.393917 5.305808 4.572195 2.492846 0.000000 11 H 2.134038 4.572190 5.305815 4.305693 2.458463 12 H 1.090324 2.636080 4.661113 5.013177 4.305694 13 H 3.455778 1.081529 2.720283 4.940824 6.013687 14 H 4.234374 2.720248 1.081524 3.716963 5.564916 15 S 4.137688 2.992798 2.993446 4.610352 5.810678 16 O 5.216212 3.490568 3.492777 5.596289 7.059610 17 O 4.176242 3.809449 3.811356 4.647552 5.440168 18 H 4.663474 4.028465 1.080902 2.430920 4.759192 19 H 2.697072 1.080905 4.028465 5.614521 5.933862 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564914 3.716973 0.000000 14 H 6.013695 4.940813 2.113597 0.000000 15 S 5.809985 4.608745 2.859787 2.859760 0.000000 16 O 7.058362 5.593215 2.932996 2.934380 1.406127 17 O 5.438453 4.643694 3.995258 3.996071 1.403752 18 H 5.933862 5.614510 3.745623 1.797428 3.637831 19 H 4.759190 2.430924 1.797423 3.745589 3.636697 16 17 18 19 16 O 0.000000 17 O 2.646529 0.000000 18 H 4.057471 4.334403 0.000000 19 H 4.053986 4.331258 5.109216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6770061 0.6328899 0.6223377 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9712780875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000316 0.000001 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100908284062E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.42D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.52D-09 Max=7.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421645 -0.000004336 -0.000605357 2 6 0.000422290 0.000006488 -0.000606037 3 6 0.000199229 -0.000010548 -0.000220501 4 6 -0.000124139 0.000011321 0.000276068 5 6 -0.000124465 -0.000011743 0.000275912 6 6 0.000198493 0.000011394 -0.000220438 7 6 0.000603982 0.000037937 -0.000935742 8 6 0.000605909 -0.000034877 -0.000938278 9 1 0.000020510 -0.000001462 -0.000026887 10 1 -0.000035744 -0.000002330 0.000051143 11 1 -0.000035773 0.000002221 0.000051111 12 1 0.000020404 0.000001544 -0.000026892 13 1 0.000055793 0.000009480 -0.000083401 14 1 0.000055978 -0.000009195 -0.000083690 15 16 -0.000948534 0.000009015 0.001720673 16 8 -0.000228877 -0.000006184 0.000465189 17 8 -0.001212508 -0.000009001 0.001093473 18 1 0.000053021 -0.000004477 -0.000093325 19 1 0.000052786 0.000004755 -0.000093020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720673 RMS 0.000435069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003995363 at pt 71 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 6.10850 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765725 -0.742861 -0.784608 2 6 0 0.766622 0.745603 -0.782612 3 6 0 1.884940 1.416254 -0.097580 4 6 0 2.883962 0.727456 0.486613 5 6 0 2.882940 -0.730681 0.484893 6 6 0 1.883014 -1.416697 -0.101021 7 6 0 -0.200988 -1.470682 -1.370478 8 6 0 -0.199427 1.476154 -1.366173 9 1 0 1.866946 2.506415 -0.093757 10 1 0 3.715367 1.226432 0.982985 11 1 0 3.713596 -1.231993 0.980167 12 1 0 1.863488 -2.506840 -0.099768 13 1 0 -1.028208 -1.051204 -1.926707 14 1 0 -1.027370 1.059149 -1.923175 15 16 0 -1.951332 0.000153 0.592327 16 8 0 -3.141386 -0.000197 -0.156640 17 8 0 -1.507632 -0.003987 1.924162 18 1 0 -0.210776 2.556883 -1.356319 19 1 0 -0.213636 -2.551423 -1.363541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527138 1.472982 0.000000 4 C 2.874850 2.468681 1.346762 0.000000 5 C 2.468681 2.874854 2.438157 1.458138 0.000000 6 C 1.472984 2.527141 2.832954 2.438156 1.346762 7 C 1.344434 2.488730 3.782296 4.218710 3.674319 8 C 2.488728 1.344432 2.440799 3.674323 4.218715 9 H 3.499680 2.187622 1.090317 2.129752 3.441783 10 H 3.962688 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962693 3.393926 2.184337 1.089311 12 H 2.187626 3.499682 3.923153 3.441784 2.129754 13 H 2.148875 2.785478 4.233259 4.928775 4.606043 14 H 2.785456 2.148861 3.455701 4.606041 4.928774 15 S 3.135350 3.135830 4.147083 4.890829 4.890383 16 O 4.026340 4.027479 5.222430 6.103120 6.102269 17 O 3.612689 3.613965 4.196912 4.678424 4.677254 18 H 3.488369 2.136629 2.697681 4.039877 4.875369 19 H 2.136635 3.488376 4.663597 4.875370 4.039876 6 7 8 9 10 6 C 0.000000 7 C 2.440799 0.000000 8 C 3.782295 2.946840 0.000000 9 H 3.923152 4.660866 2.636356 0.000000 10 H 3.393925 5.305757 4.572365 2.492868 0.000000 11 H 2.134038 4.572360 5.305763 4.305708 2.458427 12 H 1.090318 2.636358 4.660862 5.013260 4.305710 13 H 3.455709 1.081502 2.718201 4.939461 6.012940 14 H 4.233249 2.718166 1.081497 3.717313 5.564828 15 S 4.146131 3.013249 3.013881 4.618583 5.811011 16 O 5.220552 3.504522 3.506810 5.600933 7.058218 17 O 4.194472 3.835775 3.837776 4.664964 5.447886 18 H 4.663590 4.027603 1.080834 2.431777 4.759942 19 H 2.697684 1.080837 4.027604 5.614526 5.934260 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717322 0.000000 14 H 6.012944 4.939448 2.110356 0.000000 15 S 5.810337 4.617018 2.881500 2.881481 0.000000 16 O 7.056942 5.597790 2.950132 2.951597 1.406123 17 O 5.446131 4.661010 4.019416 4.020313 1.403806 18 H 5.934261 5.614515 3.743239 1.797598 3.655629 19 H 4.759939 2.431780 1.797593 3.743205 3.654525 16 17 18 19 16 O 0.000000 17 O 2.645544 0.000000 18 H 4.070181 4.359065 0.000000 19 H 4.066582 4.355784 5.108313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6658080 0.6298978 0.6210426 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6659129766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000319 0.000001 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102860926021E-01 A.U. after 12 cycles NFock= 11 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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393770 -0.000004159 -0.000561811 2 6 0.000394441 0.000006223 -0.000562562 3 6 0.000186239 -0.000010934 -0.000205176 4 6 -0.000113676 0.000010901 0.000245763 5 6 -0.000113989 -0.000011260 0.000245610 6 6 0.000185476 0.000011747 -0.000205063 7 6 0.000564294 0.000031628 -0.000863046 8 6 0.000566393 -0.000028741 -0.000865745 9 1 0.000019077 -0.000001480 -0.000024702 10 1 -0.000033269 -0.000002242 0.000045869 11 1 -0.000033293 0.000002142 0.000045837 12 1 0.000018971 0.000001559 -0.000024702 13 1 0.000052863 0.000007730 -0.000078661 14 1 0.000053066 -0.000007455 -0.000078963 15 16 -0.000886370 0.000009537 0.001614638 16 8 -0.000199279 -0.000006332 0.000417598 17 8 -0.001153263 -0.000009119 0.001024554 18 1 0.000049404 -0.000003649 -0.000084883 19 1 0.000049147 0.000003904 -0.000084556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614638 RMS 0.000406334 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004169695 at pt 71 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 6.35288 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771166 -0.742850 -0.792466 2 6 0 0.772074 0.745620 -0.790481 3 6 0 1.887368 1.416286 -0.100527 4 6 0 2.882589 0.727465 0.490075 5 6 0 2.881563 -0.730696 0.488354 6 6 0 1.885431 -1.416717 -0.103966 7 6 0 -0.193126 -1.470311 -1.382586 8 6 0 -0.191534 1.475825 -1.378321 9 1 0 1.869993 2.506455 -0.097876 10 1 0 3.711139 1.226406 0.991226 11 1 0 3.709361 -1.231986 0.988401 12 1 0 1.866516 -2.506866 -0.103887 13 1 0 -1.019510 -1.049739 -1.939182 14 1 0 -1.018637 1.057728 -1.935705 15 16 0 -1.956010 0.000207 0.600750 16 8 0 -3.143432 -0.000267 -0.152382 17 8 0 -1.519774 -0.004087 1.935105 18 1 0 -0.202607 2.556509 -1.370303 19 1 0 -0.205512 -2.551002 -1.377467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527163 1.472993 0.000000 4 C 2.874864 2.468689 1.346755 0.000000 5 C 2.468688 2.874868 2.438182 1.458162 0.000000 6 C 1.472995 2.527166 2.833006 2.438181 1.346754 7 C 1.344358 2.488484 3.782139 4.218661 3.674392 8 C 2.488481 1.344357 2.440930 3.674395 4.218665 9 H 3.499694 2.187617 1.090311 2.129752 3.441814 10 H 3.962697 3.470408 2.134038 1.089307 2.184336 11 H 3.470408 3.962701 3.393931 2.184338 1.089307 12 H 2.187621 3.499697 3.923209 3.441815 2.129754 13 H 2.148408 2.784350 4.232242 4.928095 4.605767 14 H 2.784326 2.148394 3.455620 4.605762 4.928091 15 S 3.151297 3.151763 4.155554 4.894200 4.893768 16 O 4.035494 4.036670 5.226687 6.103709 6.102838 17 O 3.637832 3.639155 4.215433 4.690851 4.689650 18 H 3.488251 2.136706 2.698228 4.040401 4.875697 19 H 2.136712 3.488258 4.663700 4.875697 4.040400 6 7 8 9 10 6 C 0.000000 7 C 2.440929 0.000000 8 C 3.782138 2.946140 0.000000 9 H 3.923208 4.660645 2.636595 0.000000 10 H 3.393929 5.305709 4.572507 2.492887 0.000000 11 H 2.134037 4.572503 5.305714 4.305719 2.458394 12 H 1.090313 2.636596 4.660642 5.013326 4.305720 13 H 3.455629 1.081476 2.716355 4.938234 6.012251 14 H 4.232228 2.716320 1.081472 3.717608 5.564724 15 S 4.154632 3.033777 3.034394 4.626841 5.811421 16 O 5.224762 3.518343 3.520721 5.605449 7.056749 17 O 4.212928 3.862238 3.864344 4.682559 5.455957 18 H 4.663693 4.026850 1.080770 2.432539 4.760609 19 H 2.698230 1.080774 4.026852 5.614530 5.934616 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564726 3.717616 0.000000 14 H 6.012250 4.938218 2.107471 0.000000 15 S 5.810766 4.625325 2.903562 2.903553 0.000000 16 O 7.055444 5.602229 2.967337 2.968897 1.406121 17 O 5.454158 4.678499 4.043977 4.044967 1.403860 18 H 5.934616 5.614520 3.741120 1.797756 3.673439 19 H 4.760606 2.432540 1.797750 3.741087 3.672363 16 17 18 19 16 O 0.000000 17 O 2.644594 0.000000 18 H 4.082755 4.383754 0.000000 19 H 4.079027 4.380319 5.107517 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6547502 0.6269073 0.6197209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3613925777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000323 0.000001 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104683053200E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.78D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368145 -0.000004093 -0.000521712 2 6 0.000368844 0.000006078 -0.000522524 3 6 0.000173861 -0.000011040 -0.000190459 4 6 -0.000102880 0.000010349 0.000217815 5 6 -0.000103185 -0.000010652 0.000217683 6 6 0.000173085 0.000011817 -0.000190300 7 6 0.000529467 0.000026617 -0.000799312 8 6 0.000531723 -0.000023890 -0.000802162 9 1 0.000017656 -0.000001454 -0.000022554 10 1 -0.000030779 -0.000002139 0.000041045 11 1 -0.000030800 0.000002048 0.000041015 12 1 0.000017548 0.000001527 -0.000022549 13 1 0.000050317 0.000006310 -0.000074383 14 1 0.000050536 -0.000006044 -0.000074695 15 16 -0.000835654 0.000010105 0.001522208 16 8 -0.000172240 -0.000006502 0.000373667 17 8 -0.001097917 -0.000009274 0.000962226 18 1 0.000046275 -0.000002993 -0.000077676 19 1 0.000045998 0.000003229 -0.000077331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522208 RMS 0.000380869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004298648 at pt 71 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 6.59725 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776606 -0.742837 -0.800265 2 6 0 0.777527 0.745636 -0.798293 3 6 0 1.889790 1.416313 -0.103449 4 6 0 2.881279 0.727473 0.493359 5 6 0 2.880248 -0.730709 0.491635 6 6 0 1.887841 -1.416732 -0.106886 7 6 0 -0.185236 -1.469988 -1.394593 8 6 0 -0.183610 1.475544 -1.390375 9 1 0 1.873002 2.506488 -0.101887 10 1 0 3.707013 1.226382 0.999158 11 1 0 3.705229 -1.231981 0.996326 12 1 0 1.869505 -2.506885 -0.107898 13 1 0 -1.010672 -1.048431 -1.951805 14 1 0 -1.009759 1.056465 -1.948389 15 16 0 -1.960736 0.000267 0.609242 16 8 0 -3.145330 -0.000344 -0.148326 17 8 0 -1.532124 -0.004196 1.946120 18 1 0 -0.194418 2.556182 -1.384012 19 1 0 -0.197374 -2.550629 -1.391111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527184 1.473005 0.000000 4 C 2.874878 2.468697 1.346747 0.000000 5 C 2.468697 2.874882 2.438203 1.458184 0.000000 6 C 1.473007 2.527186 2.833047 2.438202 1.346747 7 C 1.344290 2.488267 3.781999 4.218615 3.674450 8 C 2.488264 1.344289 2.441040 3.674453 4.218619 9 H 3.499704 2.187613 1.090306 2.129749 3.441839 10 H 3.962705 3.470423 2.134037 1.089302 2.184336 11 H 3.470423 3.962709 3.393933 2.184338 1.089302 12 H 2.187617 3.499707 3.923252 3.441841 2.129751 13 H 2.147975 2.783330 4.231320 4.927469 4.605498 14 H 2.783303 2.147959 3.455529 4.605491 4.927461 15 S 3.167327 3.167777 4.164093 4.897690 4.897274 16 O 4.044490 4.045707 5.230809 6.104219 6.103325 17 O 3.663121 3.664497 4.234156 4.703614 4.702380 18 H 3.488148 2.136779 2.698716 4.040867 4.875990 19 H 2.136785 3.488155 4.663792 4.875991 4.040866 6 7 8 9 10 6 C 0.000000 7 C 2.441039 0.000000 8 C 3.781998 2.945536 0.000000 9 H 3.923251 4.660450 2.636797 0.000000 10 H 3.393931 5.305663 4.572625 2.492904 0.000000 11 H 2.134036 4.572621 5.305667 4.305726 2.458364 12 H 1.090308 2.636798 4.660447 5.013378 4.305727 13 H 3.455538 1.081453 2.714717 4.937128 6.011615 14 H 4.231303 2.714681 1.081448 3.717856 5.564607 15 S 4.163204 3.054408 3.055010 4.635127 5.811950 16 O 5.228831 3.532024 3.534503 5.609815 7.055223 17 O 4.231578 3.888832 3.891056 4.700293 5.464395 18 H 4.663785 4.026194 1.080710 2.433216 4.761201 19 H 2.698718 1.080715 4.026197 5.614534 5.934933 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564611 3.717863 0.000000 14 H 6.011609 4.937108 2.104900 0.000000 15 S 5.811319 4.633665 2.925979 2.925985 0.000000 16 O 7.053887 5.606510 2.984592 2.986257 1.406120 17 O 5.462548 4.696117 4.068926 4.070020 1.403912 18 H 5.934933 5.614525 3.739238 1.797902 3.691293 19 H 4.761198 2.433216 1.797895 3.739205 3.690248 16 17 18 19 16 O 0.000000 17 O 2.643700 0.000000 18 H 4.095195 4.408489 0.000000 19 H 4.091321 4.404882 5.106817 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6438400 0.6239170 0.6183708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0577740546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000328 0.000001 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106389061932E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.78D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.61D-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 0.000344878 -0.000004097 -0.000485299 2 6 0.000345600 0.000006006 -0.000486170 3 6 0.000162398 -0.000010937 -0.000176856 4 6 -0.000092246 0.000009711 0.000192530 5 6 -0.000092542 -0.000009962 0.000192419 6 6 0.000161605 0.000011680 -0.000176647 7 6 0.000498800 0.000022644 -0.000743256 8 6 0.000501199 -0.000020065 -0.000746241 9 1 0.000016305 -0.000001399 -0.000020537 10 1 -0.000028365 -0.000002030 0.000036711 11 1 -0.000028384 0.000001947 0.000036682 12 1 0.000016195 0.000001469 -0.000020526 13 1 0.000048087 0.000005159 -0.000070489 14 1 0.000048321 -0.000004903 -0.000070810 15 16 -0.000793432 0.000010728 0.001440797 16 8 -0.000147923 -0.000006700 0.000334162 17 8 -0.001047285 -0.000009468 0.000906132 18 1 0.000043543 -0.000002475 -0.000071482 19 1 0.000043248 0.000002693 -0.000071119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440797 RMS 0.000358323 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004385509 at pt 71 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 6.84163 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782040 -0.742822 -0.807994 2 6 0 0.782975 0.745650 -0.806035 3 6 0 1.892204 1.416335 -0.106340 4 6 0 2.880044 0.727481 0.496455 5 6 0 2.879009 -0.730721 0.494730 6 6 0 1.890241 -1.416741 -0.109773 7 6 0 -0.177317 -1.469706 -1.406507 8 6 0 -0.175653 1.475306 -1.402339 9 1 0 1.875964 2.506514 -0.105774 10 1 0 3.703010 1.226358 1.006766 11 1 0 3.701220 -1.231976 1.003926 12 1 0 1.872445 -2.506896 -0.111782 13 1 0 -1.001696 -1.047263 -1.964569 14 1 0 -1.000738 1.055343 -1.961220 15 16 0 -1.965522 0.000336 0.617808 16 8 0 -3.147081 -0.000428 -0.144478 17 8 0 -1.544671 -0.004315 1.957197 18 1 0 -0.186205 2.555898 -1.397476 19 1 0 -0.189219 -2.550298 -1.404502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527200 1.473017 0.000000 4 C 2.874891 2.468706 1.346741 0.000000 5 C 2.468706 2.874894 2.438220 1.458203 0.000000 6 C 1.473019 2.527202 2.833078 2.438218 1.346740 7 C 1.344227 2.488078 3.781876 4.218572 3.674497 8 C 2.488075 1.344226 2.441131 3.674500 4.218576 9 H 3.499710 2.187609 1.090301 2.129746 3.441859 10 H 3.962712 3.470437 2.134037 1.089297 2.184335 11 H 3.470437 3.962716 3.393933 2.184337 1.089297 12 H 2.187613 3.499713 3.923285 3.441860 2.129748 13 H 2.147572 2.782407 4.230482 4.926891 4.605238 14 H 2.782378 2.147555 3.455431 4.605229 4.926880 15 S 3.183440 3.183874 4.172707 4.901324 4.900925 16 O 4.053319 4.054581 5.234793 6.104661 6.103742 17 O 3.688530 3.689964 4.253062 4.716714 4.715444 18 H 3.488057 2.136846 2.699152 4.041283 4.876253 19 H 2.136852 3.488065 4.663874 4.876253 4.041282 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945015 0.000000 9 H 3.923283 4.660279 2.636969 0.000000 10 H 3.393931 5.305618 4.572722 2.492918 0.000000 11 H 2.134036 4.572718 5.305622 4.305729 2.458337 12 H 1.090303 2.636968 4.660277 5.013416 4.305730 13 H 3.455442 1.081430 2.713264 4.936130 6.011026 14 H 4.230462 2.713227 1.081426 3.718063 5.564479 15 S 4.171856 3.075150 3.075738 4.643438 5.812630 16 O 5.232758 3.545559 3.548152 5.614021 7.053659 17 O 4.250403 3.915549 3.917904 4.718142 5.473210 18 H 4.663868 4.025624 1.080655 2.433819 4.761727 19 H 2.699153 1.080659 4.025627 5.614537 5.935216 11 12 13 14 15 11 H 0.000000 12 H 2.492919 0.000000 13 H 5.564485 3.718069 0.000000 14 H 6.011017 4.936107 2.102609 0.000000 15 S 5.812025 4.642037 2.948745 2.948768 0.000000 16 O 7.052288 5.610623 3.001878 3.003662 1.406116 17 O 5.471311 4.713838 4.094241 4.095452 1.403959 18 H 5.935216 5.614529 3.737564 1.798037 3.709210 19 H 4.761723 2.433817 1.798029 3.737532 3.708197 16 17 18 19 16 O 0.000000 17 O 2.642872 0.000000 18 H 4.107504 4.433278 0.000000 19 H 4.103467 4.429480 5.106202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330852 0.6209259 0.6169904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7551344308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000333 0.000001 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107992082889E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=3.77D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.24D-09 Max=7.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000323972 -0.000004144 -0.000452607 2 6 0.000324714 0.000005982 -0.000453534 3 6 0.000152020 -0.000010695 -0.000164616 4 6 -0.000082141 0.000009053 0.000170009 5 6 -0.000082434 -0.000009259 0.000169924 6 6 0.000151209 0.000011407 -0.000164357 7 6 0.000471684 0.000019507 -0.000693830 8 6 0.000474220 -0.000017065 -0.000696943 9 1 0.000015065 -0.000001327 -0.000018715 10 1 -0.000026087 -0.000001918 0.000032865 11 1 -0.000026104 0.000001843 0.000032840 12 1 0.000014953 0.000001393 -0.000018697 13 1 0.000046127 0.000004221 -0.000066920 14 1 0.000046375 -0.000003975 -0.000067251 15 16 -0.000757510 0.000011418 0.001368531 16 8 -0.000126339 -0.000006934 0.000299394 17 8 -0.001001694 -0.000009709 0.000855754 18 1 0.000041142 -0.000002058 -0.000066112 19 1 0.000040829 0.000002261 -0.000065733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368531 RMS 0.000338374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004442000 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.08601 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787467 -0.742806 -0.815645 2 6 0 0.788416 0.745663 -0.813702 3 6 0 1.894608 1.416352 -0.109196 4 6 0 2.878892 0.727487 0.499362 5 6 0 2.877851 -0.730731 0.497636 6 6 0 1.892631 -1.416745 -0.112625 7 6 0 -0.169371 -1.469461 -1.418328 8 6 0 -0.167663 1.475104 -1.414217 9 1 0 1.878875 2.506535 -0.109534 10 1 0 3.699141 1.226337 1.014046 11 1 0 3.697344 -1.231972 1.011199 12 1 0 1.875333 -2.506903 -0.115537 13 1 0 -0.992586 -1.046218 -1.977460 14 1 0 -0.991579 1.054346 -1.974183 15 16 0 -1.970372 0.000414 0.626445 16 8 0 -3.148687 -0.000520 -0.140834 17 8 0 -1.557406 -0.004445 1.968329 18 1 0 -0.177966 2.555652 -1.410715 19 1 0 -0.181044 -2.550005 -1.417659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527211 1.473029 0.000000 4 C 2.874903 2.468716 1.346734 0.000000 5 C 2.468716 2.874906 2.438233 1.458219 0.000000 6 C 1.473031 2.527214 2.833100 2.438231 1.346734 7 C 1.344169 2.487911 3.781766 4.218533 3.674534 8 C 2.487908 1.344169 2.441208 3.674536 4.218536 9 H 3.499712 2.187607 1.090296 2.129742 3.441874 10 H 3.962718 3.470450 2.134037 1.089292 2.184333 11 H 3.470451 3.962722 3.393930 2.184335 1.089292 12 H 2.187611 3.499715 3.923307 3.441875 2.129744 13 H 2.147198 2.781571 4.229723 4.926360 4.604988 14 H 2.781541 2.147180 3.455329 4.604976 4.926345 15 S 3.199636 3.200052 4.181401 4.905114 4.904735 16 O 4.061978 4.063290 5.238641 6.105043 6.104098 17 O 3.714043 3.715541 4.272140 4.730151 4.728841 18 H 3.487978 2.136908 2.699540 4.041653 4.876488 19 H 2.136914 3.487985 4.663946 4.876487 4.041652 6 7 8 9 10 6 C 0.000000 7 C 2.441207 0.000000 8 C 3.781765 2.944568 0.000000 9 H 3.923305 4.660128 2.637113 0.000000 10 H 3.393928 5.305577 4.572802 2.492931 0.000000 11 H 2.134036 4.572798 5.305580 4.305729 2.458311 12 H 1.090298 2.637112 4.660126 5.013442 4.305730 13 H 3.455340 1.081409 2.711974 4.935229 6.010483 14 H 4.229699 2.711937 1.081405 3.718235 5.564345 15 S 4.180592 3.096002 3.096574 4.651775 5.813475 16 O 5.236542 3.558947 3.561667 5.618068 7.052068 17 O 4.269393 3.942379 3.944879 4.736091 5.482405 18 H 4.663941 4.025129 1.080602 2.434354 4.762194 19 H 2.699541 1.080607 4.025132 5.614539 5.935468 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564353 3.718240 0.000000 14 H 6.010470 4.935204 2.100567 0.000000 15 S 5.812900 4.650442 2.971838 2.971881 0.000000 16 O 7.050659 5.614567 3.019181 3.021097 1.406110 17 O 5.480449 4.731647 4.119898 4.121237 1.404000 18 H 5.935468 5.614532 3.736077 1.798160 3.727195 19 H 4.762190 2.434351 1.798152 3.736045 3.726216 16 17 18 19 16 O 0.000000 17 O 2.642113 0.000000 18 H 4.119684 4.458126 0.000000 19 H 4.115465 4.454117 5.105662 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224935 0.6179343 0.6155781 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4535656896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000338 0.000001 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109503961524E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=3.76D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-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 0.000305341 -0.000004209 -0.000423506 2 6 0.000306104 0.000005988 -0.000424486 3 6 0.000142788 -0.000010373 -0.000153825 4 6 -0.000072802 0.000008408 0.000150186 5 6 -0.000073093 -0.000008575 0.000150131 6 6 0.000141960 0.000011055 -0.000153515 7 6 0.000447630 0.000017027 -0.000650135 8 6 0.000450297 -0.000014715 -0.000653371 9 1 0.000013955 -0.000001251 -0.000017110 10 1 -0.000023988 -0.000001808 0.000029493 11 1 -0.000024005 0.000001741 0.000029471 12 1 0.000013841 0.000001311 -0.000017084 13 1 0.000044388 0.000003458 -0.000063632 14 1 0.000044652 -0.000003221 -0.000063973 15 16 -0.000726320 0.000012183 0.001303965 16 8 -0.000107373 -0.000007206 0.000269312 17 8 -0.000961072 -0.000010000 0.000810558 18 1 0.000039014 -0.000001726 -0.000061436 19 1 0.000038685 0.000001914 -0.000061042 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303965 RMS 0.000320718 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004480618 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.33039 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.792884 -0.742788 -0.823218 2 6 0 0.793851 0.745675 -0.821293 3 6 0 1.897006 1.416366 -0.112018 4 6 0 2.877825 0.727492 0.502086 5 6 0 2.876778 -0.730740 0.500359 6 6 0 1.895013 -1.416746 -0.115441 7 6 0 -0.161398 -1.469247 -1.430056 8 6 0 -0.159643 1.474934 -1.426007 9 1 0 1.881737 2.506550 -0.113170 10 1 0 3.695410 1.226316 1.021004 11 1 0 3.693607 -1.231969 1.018150 12 1 0 1.878169 -2.506904 -0.119167 13 1 0 -0.983352 -1.045283 -1.990459 14 1 0 -0.982290 1.053460 -1.987261 15 16 0 -1.975286 0.000501 0.635148 16 8 0 -3.150155 -0.000622 -0.137382 17 8 0 -1.570326 -0.004586 1.979507 18 1 0 -0.169704 2.555438 -1.423742 19 1 0 -0.172854 -2.549744 -1.430596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527219 1.473041 0.000000 4 C 2.874915 2.468727 1.346728 0.000000 5 C 2.468727 2.874918 2.438242 1.458234 0.000000 6 C 1.473043 2.527222 2.833115 2.438240 1.346728 7 C 1.344116 2.487764 3.781668 4.218496 3.674563 8 C 2.487761 1.344116 2.441271 3.674565 4.218500 9 H 3.499710 2.187605 1.090292 2.129737 3.441885 10 H 3.962724 3.470464 2.134037 1.089287 2.184330 11 H 3.470465 3.962728 3.393926 2.184333 1.089287 12 H 2.187609 3.499713 3.923321 3.441887 2.129739 13 H 2.146851 2.780815 4.229033 4.925870 4.604749 14 H 2.780782 2.146832 3.455225 4.604736 4.925853 15 S 3.215910 3.216306 4.190177 4.909065 4.908708 16 O 4.070472 4.071839 5.242360 6.105376 6.104401 17 O 3.739649 3.741217 4.291384 4.743919 4.742565 18 H 3.487908 2.136966 2.699888 4.041983 4.876698 19 H 2.136971 3.487916 4.664011 4.876697 4.041982 6 7 8 9 10 6 C 0.000000 7 C 2.441269 0.000000 8 C 3.781667 2.944184 0.000000 9 H 3.923319 4.659995 2.637235 0.000000 10 H 3.393923 5.305537 4.572867 2.492942 0.000000 11 H 2.134036 4.572863 5.305541 4.305727 2.458287 12 H 1.090294 2.637233 4.659993 5.013459 4.305727 13 H 3.455237 1.081390 2.710829 4.934417 6.009982 14 H 4.229007 2.710791 1.081385 3.718378 5.564208 15 S 4.189415 3.116956 3.117510 4.660138 5.814491 16 O 5.240192 3.572189 3.575050 5.621960 7.050461 17 O 4.288541 3.969310 3.971968 4.754139 5.491979 18 H 4.664006 4.024698 1.080553 2.434830 4.762610 19 H 2.699887 1.080558 4.024702 5.614541 5.935692 11 12 13 14 15 11 H 0.000000 12 H 2.492943 0.000000 13 H 5.564218 3.718382 0.000000 14 H 6.009966 4.934388 2.098746 0.000000 15 S 5.813951 4.658883 2.995231 2.995295 0.000000 16 O 7.049011 5.618347 3.036486 3.038549 1.406101 17 O 5.489961 4.749541 4.145867 4.147348 1.404037 18 H 5.935693 5.614534 3.734754 1.798274 3.745244 19 H 4.762605 2.434825 1.798265 3.734721 3.744304 16 17 18 19 16 O 0.000000 17 O 2.641419 0.000000 18 H 4.131738 4.483031 0.000000 19 H 4.127318 4.478790 5.105188 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120720 0.6149454 0.6141303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1531706750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000343 0.000001 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110935242460E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.75D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288823 -0.000004278 -0.000397729 2 6 0.000289608 0.000005995 -0.000398770 3 6 0.000134698 -0.000010010 -0.000144452 4 6 -0.000064364 0.000007810 0.000132897 5 6 -0.000064653 -0.000007943 0.000132868 6 6 0.000133848 0.000010664 -0.000144093 7 6 0.000426216 0.000015073 -0.000611417 8 6 0.000429013 -0.000012878 -0.000614775 9 1 0.000012980 -0.000001174 -0.000015718 10 1 -0.000022097 -0.000001706 0.000026557 11 1 -0.000022112 0.000001644 0.000026538 12 1 0.000012863 0.000001233 -0.000015686 13 1 0.000042830 0.000002835 -0.000060591 14 1 0.000043110 -0.000002608 -0.000060942 15 16 -0.000698755 0.000013024 0.001245997 16 8 -0.000090817 -0.000007518 0.000243625 17 8 -0.000925079 -0.000010338 0.000769960 18 1 0.000037117 -0.000001458 -0.000057340 19 1 0.000036771 0.000001633 -0.000056929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245997 RMS 0.000305074 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004513936 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.57477 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798294 -0.742769 -0.830713 2 6 0 0.799279 0.745686 -0.828807 3 6 0 1.899400 1.416377 -0.114811 4 6 0 2.876844 0.727497 0.504633 5 6 0 2.875791 -0.730748 0.502905 6 6 0 1.897391 -1.416743 -0.118228 7 6 0 -0.153404 -1.469059 -1.441689 8 6 0 -0.151597 1.474791 -1.437709 9 1 0 1.884553 2.506561 -0.116693 10 1 0 3.691816 1.226297 1.027656 11 1 0 3.690006 -1.231967 1.024795 12 1 0 1.880958 -2.506900 -0.122682 13 1 0 -0.974004 -1.044445 -2.003546 14 1 0 -0.972882 1.052671 -2.000434 15 16 0 -1.980263 0.000600 0.643909 16 8 0 -3.151493 -0.000734 -0.134107 17 8 0 -1.583429 -0.004741 1.990722 18 1 0 -0.161422 2.555253 -1.436568 19 1 0 -0.164651 -2.549512 -1.443324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527224 1.473052 0.000000 4 C 2.874926 2.468738 1.346723 0.000000 5 C 2.468739 2.874929 2.438249 1.458247 0.000000 6 C 1.473054 2.527226 2.833122 2.438247 1.346722 7 C 1.344068 2.487635 3.781580 4.218463 3.674585 8 C 2.487631 1.344068 2.441323 3.674587 4.218467 9 H 3.499705 2.187604 1.090288 2.129732 3.441893 10 H 3.962730 3.470478 2.134038 1.089282 2.184328 11 H 3.470479 3.962733 3.393920 2.184330 1.089282 12 H 2.187608 3.499709 3.923328 3.441894 2.129734 13 H 2.146529 2.780129 4.228406 4.925421 4.604522 14 H 2.780093 2.146509 3.455121 4.604507 4.925401 15 S 3.232258 3.232631 4.199032 4.913173 4.912842 16 O 4.078811 4.080239 5.245960 6.105665 6.104658 17 O 3.765340 3.766985 4.310793 4.758010 4.756608 18 H 3.487845 2.137019 2.700198 4.042278 4.876887 19 H 2.137025 3.487854 4.664068 4.876886 4.042276 6 7 8 9 10 6 C 0.000000 7 C 2.441321 0.000000 8 C 3.781580 2.943853 0.000000 9 H 3.923326 4.659876 2.637336 0.000000 10 H 3.393917 5.305500 4.572920 2.492952 0.000000 11 H 2.134037 4.572916 5.305504 4.305722 2.458265 12 H 1.090290 2.637333 4.659875 5.013467 4.305722 13 H 3.455133 1.081371 2.709811 4.933682 6.009521 14 H 4.228377 2.709771 1.081367 3.718496 5.564071 15 S 4.198323 3.137998 3.138534 4.668529 5.815676 16 O 5.243716 3.585288 3.588304 5.625708 7.048842 17 O 4.307844 3.996329 3.999162 4.772288 5.501923 18 H 4.664063 4.024323 1.080507 2.435253 4.762979 19 H 2.700197 1.080513 4.024328 5.614541 5.935892 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564082 3.718499 0.000000 14 H 6.009501 4.933650 2.097119 0.000000 15 S 5.815174 4.667360 3.018890 3.018977 0.000000 16 O 7.047347 5.621972 3.053784 3.056008 1.406090 17 O 5.499837 4.767521 4.172117 4.173753 1.404070 18 H 5.935894 5.614535 3.733575 1.798378 3.763352 19 H 4.762974 2.435247 1.798368 3.733541 3.762454 16 17 18 19 16 O 0.000000 17 O 2.640784 0.000000 18 H 4.143669 4.507991 0.000000 19 H 4.139027 4.503495 5.104770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6018265 0.6126699 0.6119366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8540588386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000348 0.000001 -0.000496 Rot= 1.000000 0.000001 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112295181696E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.74D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274245 -0.000004329 -0.000374992 2 6 0.000275049 0.000006012 -0.000376082 3 6 0.000127623 -0.000009639 -0.000136358 4 6 -0.000056853 0.000007248 0.000117891 5 6 -0.000057139 -0.000007353 0.000117892 6 6 0.000126761 0.000010265 -0.000135943 7 6 0.000407038 0.000013515 -0.000576976 8 6 0.000409967 -0.000011443 -0.000580461 9 1 0.000012138 -0.000001107 -0.000014530 10 1 -0.000020407 -0.000001609 0.000024019 11 1 -0.000020425 0.000001553 0.000024002 12 1 0.000012018 0.000001158 -0.000014490 13 1 0.000041424 0.000002333 -0.000057770 14 1 0.000041721 -0.000002112 -0.000058128 15 16 -0.000674034 0.000013957 0.001193753 16 8 -0.000076418 -0.000007875 0.000221843 17 8 -0.000893190 -0.000010735 0.000733403 18 1 0.000035421 -0.000001244 -0.000053749 19 1 0.000035061 0.000001404 -0.000053323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193753 RMS 0.000291171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004546985 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 7.81915 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803698 -0.742749 -0.838135 2 6 0 0.804702 0.745696 -0.836250 3 6 0 1.901793 1.416384 -0.117580 4 6 0 2.875945 0.727501 0.507014 5 6 0 2.874885 -0.730755 0.505286 6 6 0 1.899766 -1.416737 -0.120988 7 6 0 -0.145393 -1.468894 -1.453228 8 6 0 -0.143527 1.474670 -1.449322 9 1 0 1.887332 2.506569 -0.120117 10 1 0 3.688354 1.226278 1.034020 11 1 0 3.686536 -1.231965 1.031153 12 1 0 1.883707 -2.506894 -0.126096 13 1 0 -0.964556 -1.043692 -2.016701 14 1 0 -0.963367 1.051968 -2.013681 15 16 0 -1.985297 0.000711 0.652721 16 8 0 -3.152708 -0.000857 -0.130991 17 8 0 -1.596709 -0.004909 2.001966 18 1 0 -0.153127 2.555092 -1.449204 19 1 0 -0.156441 -2.549305 -1.455853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527226 1.473064 0.000000 4 C 2.874937 2.468751 1.346718 0.000000 5 C 2.468752 2.874941 2.438253 1.458257 0.000000 6 C 1.473066 2.527228 2.833124 2.438251 1.346718 7 C 1.344024 2.487519 3.781502 4.218433 3.674603 8 C 2.487516 1.344024 2.441366 3.674605 4.218437 9 H 3.499697 2.187603 1.090284 2.129726 3.441898 10 H 3.962735 3.470492 2.134039 1.089277 2.184324 11 H 3.470493 3.962739 3.393913 2.184327 1.089277 12 H 2.187607 3.499701 3.923329 3.441899 2.129728 13 H 2.146231 2.779505 4.227835 4.925008 4.604308 14 H 2.779467 2.146210 3.455017 4.604291 4.924985 15 S 3.248674 3.249021 4.207965 4.917431 4.917128 16 O 4.087004 4.088499 5.249450 6.105915 6.104873 17 O 3.791113 3.792843 4.330366 4.772414 4.770960 18 H 3.487789 2.137068 2.700476 4.042542 4.877056 19 H 2.137074 3.487798 4.664117 4.877055 4.042540 6 7 8 9 10 6 C 0.000000 7 C 2.441364 0.000000 8 C 3.781501 2.943567 0.000000 9 H 3.923326 4.659771 2.637421 0.000000 10 H 3.393910 5.305466 4.572964 2.492962 0.000000 11 H 2.134038 4.572960 5.305470 4.305716 2.458245 12 H 1.090286 2.637417 4.659770 5.013467 4.305716 13 H 3.455029 1.081354 2.708903 4.933016 6.009096 14 H 4.227803 2.708862 1.081349 3.718593 5.563935 15 S 4.207315 3.159116 3.159629 4.676950 5.817020 16 O 5.247123 3.598248 3.601436 5.629325 7.047215 17 O 4.327300 4.023424 4.026447 4.790542 5.512225 18 H 4.664113 4.023995 1.080464 2.435631 4.763309 19 H 2.700474 1.080470 4.024001 5.614540 5.936071 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563948 3.718595 0.000000 14 H 6.009073 4.932982 2.095662 0.000000 15 S 5.816562 4.675878 3.042779 3.042891 0.000000 16 O 7.045669 5.625453 3.071061 3.073463 1.406078 17 O 5.510065 4.785590 4.198616 4.200421 1.404099 18 H 5.936074 5.614535 3.732521 1.798473 3.781507 19 H 4.763303 2.435623 1.798463 3.732488 3.780659 16 17 18 19 16 O 0.000000 17 O 2.640200 0.000000 18 H 4.155484 4.533002 0.000000 19 H 4.150597 4.528226 5.104402 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917616 0.6111572 0.6089486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5563394920 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000352 0.000001 -0.000497 Rot= 1.000000 0.000001 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113591782762E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.73D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.00D-09 Max=7.40D-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 0.000261330 -0.000004380 -0.000354885 2 6 0.000262155 0.000006006 -0.000356034 3 6 0.000121508 -0.000009276 -0.000129392 4 6 -0.000050276 0.000006775 0.000104903 5 6 -0.000050561 -0.000006852 0.000104927 6 6 0.000120620 0.000009880 -0.000128920 7 6 0.000389798 0.000012289 -0.000546244 8 6 0.000392863 -0.000010321 -0.000549850 9 1 0.000011411 -0.000001043 -0.000013523 10 1 -0.000018918 -0.000001524 0.000021821 11 1 -0.000018933 0.000001474 0.000021807 12 1 0.000011288 0.000001094 -0.000013478 13 1 0.000040141 0.000001922 -0.000055146 14 1 0.000040449 -0.000001714 -0.000055514 15 16 -0.000651568 0.000014974 0.001146444 16 8 -0.000063866 -0.000008271 0.000203477 17 8 -0.000864845 -0.000011186 0.000700309 18 1 0.000033891 -0.000001069 -0.000050573 19 1 0.000033513 0.000001222 -0.000050130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146444 RMS 0.000278759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004594886 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.06353 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809098 -0.742728 -0.845487 2 6 0 0.810124 0.745705 -0.843626 3 6 0 1.904188 1.416390 -0.120331 4 6 0 2.875123 0.727504 0.509240 5 6 0 2.874057 -0.730762 0.507513 6 6 0 1.902142 -1.416729 -0.123729 7 6 0 -0.137367 -1.468748 -1.464671 8 6 0 -0.135439 1.474568 -1.460845 9 1 0 1.890079 2.506574 -0.123457 10 1 0 3.685014 1.226261 1.040118 11 1 0 3.683188 -1.231963 1.037245 12 1 0 1.886423 -2.506884 -0.129423 13 1 0 -0.955019 -1.043013 -2.029903 14 1 0 -0.953757 1.051339 -2.026983 15 16 0 -1.990382 0.000836 0.661577 16 8 0 -3.153807 -0.000992 -0.128016 17 8 0 -1.610164 -0.005093 2.013232 18 1 0 -0.144821 2.554951 -1.461658 19 1 0 -0.148230 -2.549118 -1.468191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488434 0.000000 3 C 2.527224 1.473075 0.000000 4 C 2.874948 2.468765 1.346714 0.000000 5 C 2.468766 2.874952 2.438256 1.458267 0.000000 6 C 1.473077 2.527227 2.833122 2.438253 1.346713 7 C 1.343983 2.487416 3.781431 4.218405 3.674617 8 C 2.487412 1.343983 2.441401 3.674619 4.218409 9 H 3.499687 2.187603 1.090280 2.129720 3.441900 10 H 3.962741 3.470506 2.134041 1.089271 2.184320 11 H 3.470507 3.962744 3.393905 2.184323 1.089271 12 H 2.187607 3.499691 3.923324 3.441901 2.129722 13 H 2.145955 2.778938 4.227315 4.924629 4.604107 14 H 2.778897 2.145932 3.454915 4.604088 4.924603 15 S 3.265153 3.265471 4.216972 4.921829 4.921558 16 O 4.095065 4.096633 5.252842 6.106128 6.105047 17 O 3.816964 3.818786 4.350100 4.787117 4.785605 18 H 3.487738 2.137114 2.700725 4.042779 4.877209 19 H 2.137120 3.487747 4.664161 4.877207 4.042776 6 7 8 9 10 6 C 0.000000 7 C 2.441399 0.000000 8 C 3.781430 2.943320 0.000000 9 H 3.923321 4.659676 2.637492 0.000000 10 H 3.393902 5.305434 4.573000 2.492970 0.000000 11 H 2.134039 4.572996 5.305438 4.305708 2.458226 12 H 1.090283 2.637488 4.659675 5.013462 4.305708 13 H 3.454928 1.081338 2.708091 4.932412 6.008705 14 H 4.227280 2.708048 1.081333 3.718673 5.563803 15 S 4.216389 3.180294 3.180783 4.685401 5.818512 16 O 5.250424 3.611075 3.614451 5.632823 7.045577 17 O 4.346908 4.050583 4.053815 4.808909 5.522869 18 H 4.664156 4.023707 1.080424 2.435968 4.763605 19 H 2.700723 1.080430 4.023713 5.614537 5.936232 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563817 3.718674 0.000000 14 H 6.008679 4.932374 2.094354 0.000000 15 S 5.818103 4.684438 3.066866 3.067003 0.000000 16 O 7.043978 5.628803 3.088309 3.090906 1.406065 17 O 5.520628 4.803754 4.225332 4.227323 1.404127 18 H 5.936235 5.614533 3.731577 1.798561 3.799702 19 H 4.763598 2.435959 1.798550 3.731543 3.798908 16 17 18 19 16 O 0.000000 17 O 2.639658 0.000000 18 H 4.167187 4.558060 0.000000 19 H 4.162032 4.552979 5.104075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818804 0.6096173 0.6059578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2601195427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000356 0.000001 -0.000498 Rot= 1.000000 0.000001 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114831858922E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.72D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.94D-09 Max=7.34D-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 0.000249876 -0.000004400 -0.000337041 2 6 0.000250725 0.000005980 -0.000338255 3 6 0.000116176 -0.000008932 -0.000123406 4 6 -0.000044559 0.000006346 0.000093669 5 6 -0.000044847 -0.000006399 0.000093723 6 6 0.000115270 0.000009517 -0.000122888 7 6 0.000374163 0.000011308 -0.000518647 8 6 0.000377363 -0.000009444 -0.000522388 9 1 0.000010788 -0.000000990 -0.000012671 10 1 -0.000017611 -0.000001445 0.000019914 11 1 -0.000017626 0.000001399 0.000019904 12 1 0.000010662 0.000001038 -0.000012617 13 1 0.000038952 0.000001587 -0.000052695 14 1 0.000039277 -0.000001388 -0.000053072 15 16 -0.000630872 0.000016078 0.001103365 16 8 -0.000052885 -0.000008709 0.000187999 17 8 -0.000839468 -0.000011689 0.000670152 18 1 0.000032505 -0.000000930 -0.000047752 19 1 0.000032110 0.000001072 -0.000047293 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103365 RMS 0.000267603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004658180 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.30791 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814497 -0.742706 -0.852776 2 6 0 0.815545 0.745713 -0.850940 3 6 0 1.906588 1.416393 -0.123070 4 6 0 2.874374 0.727507 0.511324 5 6 0 2.873300 -0.730767 0.509598 6 6 0 1.904521 -1.416719 -0.126456 7 6 0 -0.129332 -1.468618 -1.476017 8 6 0 -0.127336 1.474482 -1.472278 9 1 0 1.892802 2.506576 -0.126728 10 1 0 3.681786 1.226244 1.045971 11 1 0 3.679952 -1.231962 1.043092 12 1 0 1.889113 -2.506872 -0.132679 13 1 0 -0.945406 -1.042398 -2.043133 14 1 0 -0.944065 1.050774 -2.040321 15 16 0 -1.995513 0.000975 0.670471 16 8 0 -3.154798 -0.001141 -0.125165 17 8 0 -1.623789 -0.005293 2.024512 18 1 0 -0.136510 2.554828 -1.473940 19 1 0 -0.140021 -2.548949 -1.480347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527221 1.473086 0.000000 4 C 2.874959 2.468779 1.346710 0.000000 5 C 2.468780 2.874963 2.438257 1.458275 0.000000 6 C 1.473088 2.527223 2.833115 2.438254 1.346709 7 C 1.343946 2.487322 3.781366 4.218381 3.674628 8 C 2.487319 1.343946 2.441431 3.674631 4.218385 9 H 3.499675 2.187603 1.090276 2.129714 3.441900 10 H 3.962746 3.470521 2.134043 1.089266 2.184316 11 H 3.470522 3.962749 3.393897 2.184319 1.089266 12 H 2.187607 3.499679 3.923316 3.441901 2.129716 13 H 2.145698 2.778419 4.226839 4.924279 4.603918 14 H 2.778376 2.145674 3.454816 4.603897 4.924251 15 S 3.281691 3.281977 4.226051 4.926355 4.926121 16 O 4.103003 4.104652 5.256143 6.106305 6.105182 17 O 3.842890 3.844813 4.369996 4.802104 4.800529 18 H 3.487691 2.137156 2.700951 4.042993 4.877347 19 H 2.137162 3.487700 4.664198 4.877344 4.042990 6 7 8 9 10 6 C 0.000000 7 C 2.441428 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923312 4.659589 2.637552 0.000000 10 H 3.393893 5.305405 4.573031 2.492977 0.000000 11 H 2.134041 4.573026 5.305410 4.305700 2.458208 12 H 1.090280 2.637547 4.659590 5.013453 4.305699 13 H 3.454830 1.081323 2.707360 4.931861 6.008344 14 H 4.226801 2.707316 1.081318 3.718738 5.563676 15 S 4.225543 3.201522 3.201981 4.693885 5.820138 16 O 5.253625 3.623773 3.627355 5.636215 7.043927 17 O 4.366664 4.077797 4.081256 4.827394 5.533837 18 H 4.664194 4.023452 1.080386 2.436271 4.763871 19 H 2.700948 1.080393 4.023459 5.614533 5.936377 11 12 13 14 15 11 H 0.000000 12 H 2.492978 0.000000 13 H 5.563691 3.718739 0.000000 14 H 6.008316 4.931819 2.093174 0.000000 15 S 5.819784 4.693044 3.091116 3.091280 0.000000 16 O 7.042269 5.632032 3.105516 3.108326 1.406052 17 O 5.531507 4.822017 4.252238 4.254430 1.404153 18 H 5.936380 5.614529 3.730727 1.798642 3.817925 19 H 4.763863 2.436260 1.798630 3.730692 3.817195 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 4.178784 4.583163 0.000000 19 H 4.173335 4.577749 5.103782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721849 0.6080472 0.6029691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9655010891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000360 0.000001 -0.000499 Rot= 1.000000 0.000001 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116021118906E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.70D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.89D-09 Max=7.28D-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 0.000239623 -0.000004412 -0.000321115 2 6 0.000240489 0.000005956 -0.000322385 3 6 0.000111522 -0.000008619 -0.000118209 4 6 -0.000039630 0.000005998 0.000083908 5 6 -0.000039921 -0.000006028 0.000083993 6 6 0.000110594 0.000009184 -0.000117637 7 6 0.000359868 0.000010521 -0.000493688 8 6 0.000363213 -0.000008758 -0.000497567 9 1 0.000010253 -0.000000943 -0.000011951 10 1 -0.000016467 -0.000001379 0.000018252 11 1 -0.000016483 0.000001336 0.000018246 12 1 0.000010123 0.000000989 -0.000011888 13 1 0.000037837 0.000001318 -0.000050399 14 1 0.000038180 -0.000001129 -0.000050787 15 16 -0.000611577 0.000017266 0.001063882 16 8 -0.000043186 -0.000009185 0.000174896 17 8 -0.000816493 -0.000012246 0.000642434 18 1 0.000031234 -0.000000820 -0.000045230 19 1 0.000030821 0.000000952 -0.000044753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063882 RMS 0.000257491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004743940 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.55229 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819895 -0.742683 -0.860007 2 6 0 0.820968 0.745720 -0.858198 3 6 0 1.908995 1.416395 -0.125802 4 6 0 2.873690 0.727509 0.513277 5 6 0 2.872608 -0.730771 0.511552 6 6 0 1.906907 -1.416707 -0.129174 7 6 0 -0.121291 -1.468500 -1.487268 8 6 0 -0.119221 1.474408 -1.483623 9 1 0 1.895508 2.506577 -0.129945 10 1 0 3.678659 1.226229 1.051601 11 1 0 3.676817 -1.231961 1.048718 12 1 0 1.891784 -2.506858 -0.135877 13 1 0 -0.935728 -1.041838 -2.056374 14 1 0 -0.934302 1.050264 -2.053678 15 16 0 -2.000683 0.001131 0.679395 16 8 0 -3.155686 -0.001305 -0.122423 17 8 0 -1.637581 -0.005512 2.035800 18 1 0 -0.128198 2.554719 -1.486059 19 1 0 -0.131819 -2.548794 -1.492330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527215 1.473097 0.000000 4 C 2.874969 2.468793 1.346707 0.000000 5 C 2.468795 2.874973 2.438256 1.458282 0.000000 6 C 1.473099 2.527218 2.833105 2.438253 1.346706 7 C 1.343911 2.487237 3.781306 4.218358 3.674638 8 C 2.487233 1.343912 2.441456 3.674641 4.218363 9 H 3.499660 2.187603 1.090273 2.129707 3.441898 10 H 3.962750 3.470536 2.134045 1.089261 2.184312 11 H 3.470537 3.962754 3.393888 2.184315 1.089261 12 H 2.187607 3.499665 3.923304 3.441900 2.129710 13 H 2.145460 2.777943 4.226402 4.923958 4.603741 14 H 2.777897 2.145435 3.454721 4.603719 4.923927 15 S 3.298284 3.298533 4.235198 4.930997 4.930803 16 O 4.110829 4.112565 5.259361 6.106444 6.105275 17 O 3.868889 3.870922 4.390051 4.817360 4.815718 18 H 3.487647 2.137195 2.701155 4.043188 4.877472 19 H 2.137201 3.487657 4.664231 4.877469 4.043184 6 7 8 9 10 6 C 0.000000 7 C 2.441452 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923300 4.659510 2.637603 0.000000 10 H 3.393883 5.305378 4.573057 2.492984 0.000000 11 H 2.134044 4.573051 5.305383 4.305690 2.458192 12 H 1.090276 2.637597 4.659511 5.013439 4.305690 13 H 3.454736 1.081309 2.706699 4.931356 6.008011 14 H 4.226361 2.706654 1.081304 3.718793 5.563553 15 S 4.234773 3.222787 3.223212 4.702402 5.821883 16 O 5.256734 3.636347 3.640153 5.639511 7.042261 17 O 4.386568 4.105055 4.108761 4.846004 5.545109 18 H 4.664227 4.023224 1.080351 2.436545 4.764112 19 H 2.701151 1.080358 4.023232 5.614528 5.936508 11 12 13 14 15 11 H 0.000000 12 H 2.492985 0.000000 13 H 5.563570 3.718792 0.000000 14 H 6.007980 4.931311 2.092104 0.000000 15 S 5.821590 4.701699 3.115501 3.115692 0.000000 16 O 7.040538 5.635151 3.122674 3.125714 1.406041 17 O 5.542682 4.840385 4.279306 4.281716 1.404180 18 H 5.936512 5.614524 3.729958 1.798716 3.836170 19 H 4.764103 2.436532 1.798703 3.729921 3.835513 16 17 18 19 16 O 0.000000 17 O 2.638672 0.000000 18 H 4.190280 4.608309 0.000000 19 H 4.184510 4.602532 5.103518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626759 0.6064474 0.5999841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6725833126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000363 0.000001 -0.000499 Rot= 1.000000 0.000001 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117164247538E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.69D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.22D-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 0.000230368 -0.000004403 -0.000306753 2 6 0.000231263 0.000005908 -0.000308094 3 6 0.000107392 -0.000008333 -0.000113684 4 6 -0.000035377 0.000005679 0.000075398 5 6 -0.000035671 -0.000005688 0.000075514 6 6 0.000106439 0.000008876 -0.000113055 7 6 0.000346643 0.000009889 -0.000470911 8 6 0.000350135 -0.000008221 -0.000474931 9 1 0.000009786 -0.000000903 -0.000011334 10 1 -0.000015467 -0.000001317 0.000016794 11 1 -0.000015482 0.000001279 0.000016790 12 1 0.000009652 0.000000947 -0.000011265 13 1 0.000036778 0.000001097 -0.000048238 14 1 0.000037140 -0.000000917 -0.000048639 15 16 -0.000593343 0.000018551 0.001027371 16 8 -0.000034517 -0.000009707 0.000163720 17 8 -0.000795421 -0.000012860 0.000616718 18 1 0.000030055 -0.000000731 -0.000042947 19 1 0.000029626 0.000000854 -0.000042453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027371 RMS 0.000248225 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004848906 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 8.79667 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825294 -0.742659 -0.867184 2 6 0 0.826394 0.745726 -0.865405 3 6 0 1.911412 1.416396 -0.128532 4 6 0 2.873066 0.727512 0.515109 5 6 0 2.871976 -0.730775 0.513387 6 6 0 1.909300 -1.416694 -0.131889 7 6 0 -0.113248 -1.468392 -1.498424 8 6 0 -0.111098 1.474344 -1.494881 9 1 0 1.898202 2.506575 -0.133119 10 1 0 3.675623 1.226214 1.057028 11 1 0 3.673772 -1.231960 1.054140 12 1 0 1.894440 -2.506843 -0.139030 13 1 0 -0.925997 -1.041324 -2.069610 14 1 0 -0.924477 1.049800 -2.067038 15 16 0 -2.005886 0.001305 0.688347 16 8 0 -3.156474 -0.001484 -0.119776 17 8 0 -1.651535 -0.005751 2.047090 18 1 0 -0.119888 2.554621 -1.498024 19 1 0 -0.123628 -2.548652 -1.504147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527207 1.473107 0.000000 4 C 2.874979 2.468808 1.346704 0.000000 5 C 2.468810 2.874983 2.438255 1.458288 0.000000 6 C 1.473109 2.527210 2.833092 2.438251 1.346703 7 C 1.343880 2.487158 3.781250 4.218338 3.674646 8 C 2.487154 1.343881 2.441478 3.674649 4.218343 9 H 3.499644 2.187603 1.090269 2.129701 3.441895 10 H 3.962755 3.470551 2.134048 1.089256 2.184307 11 H 3.470552 3.962759 3.393879 2.184311 1.089255 12 H 2.187607 3.499649 3.923289 3.441897 2.129704 13 H 2.145239 2.777505 4.225998 4.923660 4.603576 14 H 2.777456 2.145212 3.454630 4.603551 4.923627 15 S 3.314927 3.315135 4.244407 4.935743 4.935594 16 O 4.118548 4.120380 5.262503 6.106543 6.105324 17 O 3.894960 3.897112 4.410264 4.832873 4.831155 18 H 3.487605 2.137232 2.701342 4.043366 4.877587 19 H 2.137238 3.487615 4.664259 4.877583 4.043361 6 7 8 9 10 6 C 0.000000 7 C 2.441473 0.000000 8 C 3.781251 2.942739 0.000000 9 H 3.923285 4.659437 2.637647 0.000000 10 H 3.393873 5.305353 4.573080 2.492990 0.000000 11 H 2.134046 4.573074 5.305359 4.305680 2.458176 12 H 1.090274 2.637640 4.659438 5.013423 4.305679 13 H 3.454645 1.081296 2.706098 4.930891 6.007703 14 H 4.225954 2.706050 1.081290 3.718838 5.563437 15 S 4.244077 3.244079 3.244464 4.710954 5.823733 16 O 5.259756 3.648797 3.652849 5.642721 7.040573 17 O 4.406615 4.132350 4.136325 4.864744 5.556670 18 H 4.664255 4.023018 1.080317 2.436794 4.764332 19 H 2.701337 1.080325 4.023026 5.614520 5.936627 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563455 3.718837 0.000000 14 H 6.007669 4.930843 2.091127 0.000000 15 S 5.823509 4.710403 3.139993 3.140212 0.000000 16 O 7.038780 5.638167 3.139769 3.143062 1.406031 17 O 5.554137 4.858861 4.306511 4.309159 1.404207 18 H 5.936632 5.614517 3.729255 1.798785 3.854430 19 H 4.764322 2.436779 1.798771 3.729217 3.853855 16 17 18 19 16 O 0.000000 17 O 2.638213 0.000000 18 H 4.201678 4.633496 0.000000 19 H 4.195557 4.627325 5.103278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533534 0.6048190 0.5970041 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3814584396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000366 0.000001 -0.000499 Rot= 1.000000 0.000001 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118265024435E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.67D-08 Max=3.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.78D-09 Max=7.16D-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 0.000221883 -0.000004393 -0.000293661 2 6 0.000222807 0.000005858 -0.000295072 3 6 0.000103696 -0.000008071 -0.000109652 4 6 -0.000031721 0.000005423 0.000067895 5 6 -0.000032016 -0.000005411 0.000068036 6 6 0.000102711 0.000008597 -0.000108954 7 6 0.000334267 0.000009373 -0.000449901 8 6 0.000337912 -0.000007798 -0.000454070 9 1 0.000009383 -0.000000869 -0.000010812 10 1 -0.000014587 -0.000001264 0.000015502 11 1 -0.000014601 0.000001231 0.000015501 12 1 0.000009246 0.000000912 -0.000010733 13 1 0.000035754 0.000000916 -0.000046184 14 1 0.000036129 -0.000000747 -0.000046592 15 16 -0.000575886 0.000019930 0.000993287 16 8 -0.000026642 -0.000010272 0.000154068 17 8 -0.000775812 -0.000013531 0.000592589 18 1 0.000028963 -0.000000661 -0.000040881 19 1 0.000028513 0.000000777 -0.000040366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993287 RMS 0.000239633 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004977727 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.04105 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830696 -0.742635 -0.874312 2 6 0 0.831825 0.745731 -0.872566 3 6 0 1.913840 1.416396 -0.131265 4 6 0 2.872496 0.727514 0.516829 5 6 0 2.871398 -0.730778 0.515111 6 6 0 1.911703 -1.416679 -0.134604 7 6 0 -0.105205 -1.468291 -1.509485 8 6 0 -0.102969 1.474288 -1.506051 9 1 0 1.900891 2.506573 -0.136264 10 1 0 3.672668 1.226199 1.062268 11 1 0 3.670808 -1.231959 1.059377 12 1 0 1.897088 -2.506826 -0.142150 13 1 0 -0.916223 -1.040851 -2.082825 14 1 0 -0.914603 1.049376 -2.080386 15 16 0 -2.011116 0.001499 0.697321 16 8 0 -3.157165 -0.001682 -0.117213 17 8 0 -1.665650 -0.006012 2.058378 18 1 0 -0.111583 2.554533 -1.509844 19 1 0 -0.115452 -2.548519 -1.515808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488367 0.000000 3 C 2.527198 1.473117 0.000000 4 C 2.874988 2.468824 1.346702 0.000000 5 C 2.468826 2.874993 2.438252 1.458293 0.000000 6 C 1.473119 2.527201 2.833078 2.438248 1.346701 7 C 1.343851 2.487084 3.781197 4.218319 3.674654 8 C 2.487081 1.343852 2.441497 3.674658 4.218325 9 H 3.499626 2.187603 1.090266 2.129695 3.441891 10 H 3.962759 3.470565 2.134051 1.089250 2.184302 11 H 3.470566 3.962763 3.393870 2.184306 1.089250 12 H 2.187607 3.499632 3.923272 3.441893 2.129699 13 H 2.145033 2.777099 4.225625 4.923384 4.603422 14 H 2.777046 2.145004 3.454543 4.603395 4.923348 15 S 3.331616 3.331778 4.253677 4.940581 4.940483 16 O 4.126166 4.128102 5.265570 6.106598 6.105324 17 O 3.921101 3.923383 4.430635 4.848629 4.846830 18 H 3.487564 2.137265 2.701513 4.043530 4.877692 19 H 2.137272 3.487575 4.664283 4.877688 4.043524 6 7 8 9 10 6 C 0.000000 7 C 2.441492 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923268 4.659368 2.637685 0.000000 10 H 3.393863 5.305330 4.573100 2.492997 0.000000 11 H 2.134049 4.573094 5.305336 4.305670 2.458161 12 H 1.090271 2.637677 4.659369 5.013404 4.305669 13 H 3.454559 1.081284 2.705545 4.930462 6.007417 14 H 4.225577 2.705495 1.081278 3.718877 5.563327 15 S 4.253450 3.265391 3.265729 4.719541 5.825675 16 O 5.262693 3.661123 3.665443 5.645851 7.038856 17 O 4.426806 4.159676 4.163943 4.883621 5.568503 18 H 4.664279 4.022829 1.080286 2.437021 4.764534 19 H 2.701508 1.080295 4.022838 5.614512 5.936736 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563346 3.718875 0.000000 14 H 6.007379 4.930410 2.090229 0.000000 15 S 5.825528 4.719160 3.164569 3.164814 0.000000 16 O 7.036986 5.641086 3.156790 3.160357 1.406024 17 O 5.565855 4.877448 4.333832 4.336737 1.404236 18 H 5.936742 5.614508 3.728611 1.798849 3.872698 19 H 4.764523 2.437005 1.798835 3.728571 3.872218 16 17 18 19 16 O 0.000000 17 O 2.637770 0.000000 18 H 4.212983 4.658726 0.000000 19 H 4.206479 4.652125 5.103057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5442171 0.6031629 0.5940304 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0922144753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000368 0.000001 -0.000498 Rot= 1.000000 0.000001 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326425452E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.20D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.65D-08 Max=3.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.73D-09 Max=7.09D-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 0.000213993 -0.000004363 -0.000281553 2 6 0.000214942 0.000005793 -0.000283037 3 6 0.000100348 -0.000007835 -0.000106057 4 6 -0.000028559 0.000005207 0.000061243 5 6 -0.000028858 -0.000005176 0.000061418 6 6 0.000099325 0.000008345 -0.000105299 7 6 0.000322530 0.000008943 -0.000430303 8 6 0.000326344 -0.000007459 -0.000434638 9 1 0.000009019 -0.000000839 -0.000010348 10 1 -0.000013807 -0.000001218 0.000014344 11 1 -0.000013820 0.000001188 0.000014348 12 1 0.000008877 0.000000881 -0.000010261 13 1 0.000034749 0.000000769 -0.000044223 14 1 0.000035144 -0.000000610 -0.000044648 15 16 -0.000558961 0.000021399 0.000961110 16 8 -0.000019368 -0.000010875 0.000145608 17 8 -0.000757272 -0.000014259 0.000569696 18 1 0.000027922 -0.000000605 -0.000038968 19 1 0.000027452 0.000000714 -0.000038432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961110 RMS 0.000231563 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005128097 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.28543 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836101 -0.742610 -0.881395 2 6 0 0.837261 0.745736 -0.879685 3 6 0 1.916279 1.416395 -0.134005 4 6 0 2.871975 0.727515 0.518447 5 6 0 2.870867 -0.730781 0.516733 6 6 0 1.914116 -1.416664 -0.137324 7 6 0 -0.097168 -1.468197 -1.520452 8 6 0 -0.094838 1.474237 -1.517137 9 1 0 1.903578 2.506570 -0.139389 10 1 0 3.669786 1.226186 1.067336 11 1 0 3.667917 -1.231958 1.064443 12 1 0 1.899732 -2.506808 -0.145245 13 1 0 -0.906418 -1.040411 -2.096007 14 1 0 -0.904689 1.048985 -2.093711 15 16 0 -2.016370 0.001714 0.706317 16 8 0 -3.157758 -0.001898 -0.114725 17 8 0 -1.679923 -0.006297 2.069660 18 1 0 -0.103285 2.554451 -1.521527 19 1 0 -0.107295 -2.548394 -1.527318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527187 1.473127 0.000000 4 C 2.874997 2.468839 1.346700 0.000000 5 C 2.468841 2.875002 2.438249 1.458297 0.000000 6 C 1.473129 2.527190 2.833061 2.438244 1.346699 7 C 1.343824 2.487015 3.781147 4.218302 3.674662 8 C 2.487011 1.343825 2.441514 3.674666 4.218309 9 H 3.499607 2.187603 1.090263 2.129689 3.441887 10 H 3.962762 3.470580 2.134054 1.089245 2.184297 11 H 3.470581 3.962767 3.393860 2.184301 1.089245 12 H 2.187608 3.499613 3.923254 3.441888 2.129693 13 H 2.144840 2.776721 4.225277 4.923127 4.603277 14 H 2.776665 2.144810 3.454461 4.603249 4.923089 15 S 3.348349 3.348459 4.263002 4.945502 4.945460 16 O 4.133684 4.135734 5.268565 6.106605 6.105270 17 O 3.947311 3.949735 4.451164 4.864619 4.862731 18 H 3.487524 2.137297 2.701672 4.043682 4.877790 19 H 2.137304 3.487536 4.664303 4.877785 4.043675 6 7 8 9 10 6 C 0.000000 7 C 2.441508 0.000000 8 C 3.781149 2.942437 0.000000 9 H 3.923249 4.659302 2.637720 0.000000 10 H 3.393853 5.305308 4.573120 2.493002 0.000000 11 H 2.134052 4.573112 5.305315 4.305659 2.458146 12 H 1.090268 2.637711 4.659304 5.013384 4.305658 13 H 3.454478 1.081272 2.705034 4.930062 6.007150 14 H 4.225226 2.704981 1.081266 3.718910 5.563222 15 S 4.262892 3.286712 3.286998 4.728162 5.827696 16 O 5.265546 3.673325 3.677936 5.648906 7.037103 17 O 4.447137 4.187025 4.191609 4.902640 5.580597 18 H 4.664299 4.022654 1.080256 2.437232 4.764722 19 H 2.701666 1.080266 4.022663 5.614501 5.936836 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563243 3.718907 0.000000 14 H 6.007109 4.930006 2.089398 0.000000 15 S 5.827634 4.727970 3.189206 3.189477 0.000000 16 O 7.035149 5.643909 3.173723 3.177587 1.406019 17 O 5.577822 4.896151 4.361248 4.364432 1.404267 18 H 5.936843 5.614498 3.728014 1.798909 3.890970 19 H 4.764709 2.437214 1.798893 3.727972 3.890597 16 17 18 19 16 O 0.000000 17 O 2.637339 0.000000 18 H 4.224194 4.683999 0.000000 19 H 4.217272 4.676930 5.102850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352662 0.6014802 0.5910641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8049336761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000370 0.000001 -0.000498 Rot= 1.000000 0.000001 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350729918E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.22D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.63D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.68D-09 Max=7.01D-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 0.000206546 -0.000004318 -0.000270217 2 6 0.000207532 0.000005727 -0.000271779 3 6 0.000097228 -0.000007621 -0.000102752 4 6 -0.000025797 0.000005021 0.000055259 5 6 -0.000026102 -0.000004972 0.000055469 6 6 0.000096176 0.000008111 -0.000101926 7 6 0.000311244 0.000008577 -0.000411793 8 6 0.000315234 -0.000007187 -0.000416307 9 1 0.000008694 -0.000000814 -0.000009942 10 1 -0.000013107 -0.000001176 0.000013293 11 1 -0.000013121 0.000001150 0.000013299 12 1 0.000008546 0.000000852 -0.000009846 13 1 0.000033750 0.000000648 -0.000042337 14 1 0.000034167 -0.000000496 -0.000042775 15 16 -0.000542368 0.000022957 0.000930403 16 8 -0.000012520 -0.000011516 0.000138041 17 8 -0.000739469 -0.000015041 0.000547727 18 1 0.000026929 -0.000000562 -0.000037189 19 1 0.000026437 0.000000661 -0.000036630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930403 RMS 0.000223884 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005302311 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.52981 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841509 -0.742584 -0.888436 2 6 0 0.842702 0.745740 -0.886764 3 6 0 1.918732 1.416393 -0.136756 4 6 0 2.871498 0.727517 0.519967 5 6 0 2.870381 -0.730782 0.518258 6 6 0 1.916540 -1.416648 -0.140052 7 6 0 -0.089138 -1.468108 -1.531325 8 6 0 -0.086707 1.474190 -1.528137 9 1 0 1.906268 2.506567 -0.142502 10 1 0 3.666970 1.226173 1.072245 11 1 0 3.665090 -1.231958 1.069351 12 1 0 1.902376 -2.506790 -0.148326 13 1 0 -0.896591 -1.040000 -2.109141 14 1 0 -0.894743 1.048622 -2.107000 15 16 0 -2.021641 0.001954 0.715331 16 8 0 -3.158251 -0.002136 -0.112307 17 8 0 -1.694353 -0.006609 2.080933 18 1 0 -0.094998 2.554376 -1.533079 19 1 0 -0.099159 -2.548276 -1.538683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488325 0.000000 3 C 2.527175 1.473136 0.000000 4 C 2.875005 2.468854 1.346699 0.000000 5 C 2.468856 2.875011 2.438245 1.458301 0.000000 6 C 1.473138 2.527178 2.833044 2.438240 1.346698 7 C 1.343799 2.486948 3.781100 4.218286 3.674669 8 C 2.486944 1.343801 2.441530 3.674674 4.218294 9 H 3.499587 2.187603 1.090260 2.129683 3.441881 10 H 3.962765 3.470594 2.134058 1.089240 2.184292 11 H 3.470595 3.962770 3.393850 2.184296 1.089240 12 H 2.187608 3.499594 3.923234 3.441883 2.129688 13 H 2.144660 2.776367 4.224951 4.922887 4.603142 14 H 2.776308 2.144627 3.454383 4.603111 4.922846 15 S 3.365120 3.365173 4.272380 4.950497 4.950517 16 O 4.141101 4.143275 5.271487 6.106557 6.105157 17 O 3.973589 3.976168 4.471852 4.880835 4.878850 18 H 3.487485 2.137327 2.701820 4.043824 4.877880 19 H 2.137335 3.487498 4.664320 4.877875 4.043817 6 7 8 9 10 6 C 0.000000 7 C 2.441523 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923229 4.659240 2.637752 0.000000 10 H 3.393843 5.305288 4.573138 2.493008 0.000000 11 H 2.134055 4.573130 5.305296 4.305648 2.458133 12 H 1.090265 2.637741 4.659242 5.013362 4.305647 13 H 3.454401 1.081262 2.704557 4.929688 6.006900 14 H 4.224897 2.704501 1.081255 3.718940 5.563124 15 S 4.272398 3.308038 3.308263 4.736817 5.829785 16 O 5.268313 3.685396 3.690325 5.651889 7.035307 17 O 4.467610 4.214393 4.219323 4.921808 5.592941 18 H 4.664316 4.022489 1.080229 2.437428 4.764896 19 H 2.701813 1.080239 4.022499 5.614489 5.936930 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563146 3.718937 0.000000 14 H 6.006856 4.929628 2.088623 0.000000 15 S 5.829818 4.736836 3.213884 3.214182 0.000000 16 O 7.033261 5.646640 3.190551 3.194739 1.406017 17 O 5.590028 4.914974 4.388741 4.392229 1.404301 18 H 5.936937 5.614485 3.727457 1.798964 3.909240 19 H 4.764883 2.437408 1.798949 3.727413 3.908988 16 17 18 19 16 O 0.000000 17 O 2.636915 0.000000 18 H 4.235311 4.709317 0.000000 19 H 4.227933 4.701738 5.102656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264999 0.5997721 0.5881064 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5196946806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000372 0.000001 -0.000497 Rot= 1.000000 0.000001 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121339625015E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.61D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.63D-09 Max=6.93D-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 0.000199402 -0.000004278 -0.000259447 2 6 0.000200428 0.000005653 -0.000261099 3 6 0.000094291 -0.000007423 -0.000099667 4 6 -0.000023362 0.000004866 0.000049817 5 6 -0.000023672 -0.000004799 0.000050058 6 6 0.000093200 0.000007895 -0.000098770 7 6 0.000300256 0.000008266 -0.000394099 8 6 0.000304439 -0.000006958 -0.000398813 9 1 0.000008396 -0.000000790 -0.000009579 10 1 -0.000012468 -0.000001139 0.000012325 11 1 -0.000012482 0.000001116 0.000012335 12 1 0.000008243 0.000000829 -0.000009473 13 1 0.000032749 0.000000546 -0.000040510 14 1 0.000033188 -0.000000401 -0.000040961 15 16 -0.000525953 0.000024604 0.000900785 16 8 -0.000005938 -0.000012195 0.000131143 17 8 -0.000722137 -0.000015880 0.000526398 18 1 0.000025966 -0.000000529 -0.000035512 19 1 0.000025454 0.000000619 -0.000034931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900785 RMS 0.000216487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005503209 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 9.77419 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846919 -0.742558 -0.895437 2 6 0 0.848149 0.745744 -0.893807 3 6 0 1.921199 1.416391 -0.139520 4 6 0 2.871062 0.727518 0.521396 5 6 0 2.869935 -0.730784 0.519692 6 6 0 1.918977 -1.416632 -0.142791 7 6 0 -0.081121 -1.468022 -1.542103 8 6 0 -0.078579 1.474147 -1.539053 9 1 0 1.908964 2.506562 -0.145611 10 1 0 3.664214 1.226160 1.077004 11 1 0 3.662323 -1.231957 1.074109 12 1 0 1.905022 -2.506772 -0.151397 13 1 0 -0.886752 -1.039613 -2.122216 14 1 0 -0.884775 1.048282 -2.120241 15 16 0 -2.026927 0.002220 0.724363 16 8 0 -3.158641 -0.002396 -0.109955 17 8 0 -1.708942 -0.006950 2.092195 18 1 0 -0.086723 2.554305 -1.544506 19 1 0 -0.091048 -2.548162 -1.549908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527162 1.473144 0.000000 4 C 2.875012 2.468868 1.346698 0.000000 5 C 2.468871 2.875019 2.438241 1.458304 0.000000 6 C 1.473146 2.527166 2.833026 2.438235 1.346697 7 C 1.343776 2.486883 3.781053 4.218271 3.674677 8 C 2.486879 1.343778 2.441545 3.674682 4.218280 9 H 3.499566 2.187603 1.090257 2.129678 3.441875 10 H 3.962767 3.470608 2.134061 1.089235 2.184286 11 H 3.470609 3.962773 3.393841 2.184291 1.089234 12 H 2.187608 3.499573 3.923214 3.441877 2.129683 13 H 2.144491 2.776034 4.224645 4.922662 4.603015 14 H 2.775971 2.144457 3.454309 4.602982 4.922618 15 S 3.381928 3.381917 4.281807 4.955558 4.955647 16 O 4.148413 4.150723 5.274335 6.106448 6.104976 17 O 3.999936 4.002682 4.492702 4.897274 4.895183 18 H 3.487446 2.137355 2.701959 4.043957 4.877965 19 H 2.137363 3.487459 4.664334 4.877959 4.043950 6 7 8 9 10 6 C 0.000000 7 C 2.441538 0.000000 8 C 3.781056 2.942172 0.000000 9 H 3.923208 4.659179 2.637781 0.000000 10 H 3.393833 5.305268 4.573156 2.493014 0.000000 11 H 2.134059 4.573146 5.305277 4.305637 2.458119 12 H 1.090263 2.637770 4.659182 5.013339 4.305636 13 H 3.454328 1.081253 2.704110 4.929336 6.006665 14 H 4.224587 2.704050 1.081245 3.718968 5.563031 15 S 4.281968 3.329361 3.329517 4.745506 5.831935 16 O 5.270991 3.697328 3.702605 5.654800 7.033461 17 O 4.488224 4.241775 4.247080 4.941130 5.605531 18 H 4.664330 4.022331 1.080202 2.437612 4.765061 19 H 2.701951 1.080214 4.022343 5.614476 5.937017 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563055 3.718963 0.000000 14 H 6.006618 4.929272 2.087896 0.000000 15 S 5.832074 4.745758 3.238584 3.238909 0.000000 16 O 7.031314 5.649274 3.207256 3.211797 1.406018 17 O 5.602467 4.933918 4.416293 4.420111 1.404336 18 H 5.937025 5.614472 3.726934 1.799017 3.927505 19 H 4.765046 2.437590 1.799000 3.726887 3.927389 16 17 18 19 16 O 0.000000 17 O 2.636496 0.000000 18 H 4.246332 4.734682 0.000000 19 H 4.238456 4.726547 5.102471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5179173 0.5980394 0.5851584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2365741642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000374 0.000001 -0.000496 Rot= 1.000000 0.000001 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122294305453E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.59D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.58D-09 Max=6.85D-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 0.000192457 -0.000004217 -0.000249081 2 6 0.000193526 0.000005570 -0.000250826 3 6 0.000091476 -0.000007235 -0.000096746 4 6 -0.000021174 0.000004724 0.000044805 5 6 -0.000021489 -0.000004640 0.000045082 6 6 0.000090341 0.000007691 -0.000095775 7 6 0.000289437 0.000007979 -0.000377018 8 6 0.000293826 -0.000006760 -0.000381936 9 1 0.000008116 -0.000000770 -0.000009244 10 1 -0.000011878 -0.000001105 0.000011424 11 1 -0.000011893 0.000001085 0.000011438 12 1 0.000007958 0.000000806 -0.000009128 13 1 0.000031730 0.000000460 -0.000038721 14 1 0.000032192 -0.000000325 -0.000039190 15 16 -0.000509569 0.000026338 0.000871910 16 8 0.000000462 -0.000012908 0.000124700 17 8 -0.000705035 -0.000016776 0.000505529 18 1 0.000025027 -0.000000502 -0.000033917 19 1 0.000024489 0.000000583 -0.000033307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871910 RMS 0.000209281 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005725244 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.01857 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852330 -0.742531 -0.902398 2 6 0 0.853600 0.745747 -0.900814 3 6 0 1.923681 1.416389 -0.142300 4 6 0 2.870666 0.727520 0.522735 5 6 0 2.869527 -0.730785 0.521039 6 6 0 1.921426 -1.416615 -0.145543 7 6 0 -0.073120 -1.467939 -1.552785 8 6 0 -0.070459 1.474105 -1.549884 9 1 0 1.911669 2.506558 -0.148723 10 1 0 3.661514 1.226148 1.081618 11 1 0 3.659613 -1.231956 1.078724 12 1 0 1.907674 -2.506753 -0.154466 13 1 0 -0.876911 -1.039246 -2.135220 14 1 0 -0.874794 1.047962 -2.133424 15 16 0 -2.032223 0.002515 0.733413 16 8 0 -3.158922 -0.002683 -0.107669 17 8 0 -1.723692 -0.007324 2.103442 18 1 0 -0.078462 2.554237 -1.555814 19 1 0 -0.082966 -2.548052 -1.560996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527148 1.473152 0.000000 4 C 2.875019 2.468882 1.346697 0.000000 5 C 2.468885 2.875026 2.438237 1.458306 0.000000 6 C 1.473154 2.527152 2.833007 2.438230 1.346696 7 C 1.343755 2.486821 3.781008 4.218257 3.674685 8 C 2.486817 1.343757 2.441560 3.674691 4.218268 9 H 3.499544 2.187603 1.090254 2.129673 3.441869 10 H 3.962768 3.470621 2.134065 1.089230 2.184280 11 H 3.470622 3.962775 3.393831 2.184286 1.089229 12 H 2.187608 3.499551 3.923193 3.441871 2.129678 13 H 2.144333 2.775720 4.224356 4.922450 4.602896 14 H 2.775652 2.144296 3.454239 4.602861 4.922403 15 S 3.398767 3.398685 4.291280 4.960679 4.960845 16 O 4.155613 4.158071 5.277103 6.106270 6.104720 17 O 4.026350 4.029280 4.513717 4.913935 4.911726 18 H 3.487407 2.137382 2.702091 4.044084 4.878045 19 H 2.137390 3.487421 4.664346 4.878038 4.044076 6 7 8 9 10 6 C 0.000000 7 C 2.441552 0.000000 8 C 3.781011 2.942047 0.000000 9 H 3.923187 4.659120 2.637810 0.000000 10 H 3.393822 5.305250 4.573173 2.493020 0.000000 11 H 2.134062 4.573163 5.305260 4.305626 2.458106 12 H 1.090261 2.637797 4.659124 5.013316 4.305625 13 H 3.454260 1.081244 2.703686 4.929003 6.006443 14 H 4.224293 2.703623 1.081236 3.718994 5.562943 15 S 4.291600 3.350674 3.350753 4.754227 5.834138 16 O 5.273573 3.709112 3.714767 5.657638 7.031556 17 O 4.508982 4.269166 4.274881 4.960615 5.618365 18 H 4.664342 4.022180 1.080177 2.437786 4.765217 19 H 2.702082 1.080190 4.022193 5.614461 5.937098 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.562968 3.718988 0.000000 14 H 6.006393 4.928934 2.087209 0.000000 15 S 5.834394 4.754738 3.263290 3.263641 0.000000 16 O 7.029300 5.651810 3.223818 3.228743 1.406022 17 O 5.615135 4.952990 4.443890 4.448066 1.404375 18 H 5.937108 5.614457 3.726439 1.799067 3.945760 19 H 4.765200 2.437761 1.799049 3.726390 3.945796 16 17 18 19 16 O 0.000000 17 O 2.636080 0.000000 18 H 4.257252 4.760098 0.000000 19 H 4.248832 4.751357 5.102294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5095178 0.5962831 0.5822210 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9556460669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000375 0.000001 -0.000494 Rot= 1.000000 0.000001 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123215566513E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.57D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.52D-09 Max=6.77D-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 0.000185618 -0.000004146 -0.000238989 2 6 0.000186727 0.000005489 -0.000240830 3 6 0.000088741 -0.000007057 -0.000093927 4 6 -0.000019176 0.000004597 0.000040130 5 6 -0.000019495 -0.000004494 0.000040449 6 6 0.000087560 0.000007498 -0.000092876 7 6 0.000278682 0.000007712 -0.000360361 8 6 0.000283293 -0.000006589 -0.000365494 9 1 0.000007852 -0.000000752 -0.000008932 10 1 -0.000011322 -0.000001073 0.000010573 11 1 -0.000011337 0.000001057 0.000010590 12 1 0.000007686 0.000000783 -0.000008807 13 1 0.000030690 0.000000386 -0.000036964 14 1 0.000031180 -0.000000258 -0.000037453 15 16 -0.000493143 0.000028155 0.000843531 16 8 0.000006802 -0.000013657 0.000118584 17 8 -0.000687993 -0.000017725 0.000484898 18 1 0.000024102 -0.000000479 -0.000032383 19 1 0.000023533 0.000000553 -0.000031741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843531 RMS 0.000202195 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005977443 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.26295 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857742 -0.742505 -0.909320 2 6 0 0.859054 0.745749 -0.907786 3 6 0 1.926178 1.416387 -0.145100 4 6 0 2.870307 0.727521 0.523987 5 6 0 2.869157 -0.730785 0.522300 6 6 0 1.923888 -1.416598 -0.148310 7 6 0 -0.065139 -1.467857 -1.563367 8 6 0 -0.062348 1.474065 -1.560630 9 1 0 1.914385 2.506553 -0.151842 10 1 0 3.658870 1.226136 1.086093 11 1 0 3.656957 -1.231955 1.083200 12 1 0 1.910333 -2.506733 -0.157537 13 1 0 -0.867077 -1.038896 -2.148139 14 1 0 -0.864808 1.047658 -2.146538 15 16 0 -2.037526 0.002842 0.742480 16 8 0 -3.159087 -0.002996 -0.105448 17 8 0 -1.738605 -0.007734 2.114675 18 1 0 -0.070218 2.554172 -1.567005 19 1 0 -0.074917 -2.547946 -1.571949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527133 1.473160 0.000000 4 C 2.875024 2.468896 1.346697 0.000000 5 C 2.468899 2.875033 2.438233 1.458308 0.000000 6 C 1.473162 2.527137 2.832988 2.438225 1.346696 7 C 1.343735 2.486759 3.780964 4.218244 3.674694 8 C 2.486755 1.343737 2.441575 3.674700 4.218256 9 H 3.499521 2.187603 1.090251 2.129669 3.441862 10 H 3.962769 3.470633 2.134069 1.089225 2.184274 11 H 3.470634 3.962777 3.393822 2.184280 1.089224 12 H 2.187608 3.499529 3.923172 3.441864 2.129674 13 H 2.144184 2.775422 4.224081 4.922249 4.602784 14 H 2.775350 2.144144 3.454174 4.602747 4.922199 15 S 3.415635 3.415474 4.300797 4.965856 4.966107 16 O 4.162692 4.165312 5.279787 6.106017 6.104381 17 O 4.052833 4.055964 4.534903 4.930818 4.928482 18 H 3.487368 2.137407 2.702216 4.044205 4.878121 19 H 2.137416 3.487383 4.664356 4.878112 4.044196 6 7 8 9 10 6 C 0.000000 7 C 2.441566 0.000000 8 C 3.780968 2.941925 0.000000 9 H 3.923165 4.659062 2.637838 0.000000 10 H 3.393812 5.305232 4.573190 2.493026 0.000000 11 H 2.134066 4.573179 5.305243 4.305616 2.458094 12 H 1.090259 2.637823 4.659066 5.013292 4.305614 13 H 3.454195 1.081236 2.703282 4.928687 6.006233 14 H 4.224014 2.703216 1.081228 3.719019 5.562860 15 S 4.301292 3.371972 3.371964 4.762981 5.836390 16 O 5.276054 3.720734 3.726803 5.660399 7.029586 17 O 4.529885 4.296562 4.302724 4.980269 5.631444 18 H 4.664351 4.022034 1.080154 2.437951 4.765366 19 H 2.702206 1.080167 4.022047 5.614445 5.937175 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 5.562887 3.719012 0.000000 14 H 6.006180 4.928613 2.086556 0.000000 15 S 5.836775 4.763778 3.287985 3.288363 0.000000 16 O 7.027210 5.654240 3.240214 3.245557 1.406028 17 O 5.628032 4.972192 4.471515 4.476082 1.404416 18 H 5.937186 5.614441 3.725968 1.799115 3.964001 19 H 4.765347 2.437924 1.799096 3.725916 3.964206 16 17 18 19 16 O 0.000000 17 O 2.635666 0.000000 18 H 4.268064 4.785566 0.000000 19 H 4.259049 4.776163 5.102123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5013011 0.5945039 0.5792952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6769847733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000375 0.000001 -0.000493 Rot= 1.000000 0.000001 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124103890282E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.25D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.55D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.47D-09 Max=6.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178815 -0.000004074 -0.000229074 2 6 0.000179973 0.000005404 -0.000231022 3 6 0.000086053 -0.000006886 -0.000091164 4 6 -0.000017309 0.000004491 0.000035722 5 6 -0.000017637 -0.000004368 0.000036080 6 6 0.000084819 0.000007310 -0.000090026 7 6 0.000267909 0.000007457 -0.000343982 8 6 0.000272765 -0.000006423 -0.000349357 9 1 0.000007598 -0.000000734 -0.000008636 10 1 -0.000010789 -0.000001043 0.000009762 11 1 -0.000010804 0.000001030 0.000009783 12 1 0.000007424 0.000000763 -0.000008498 13 1 0.000029624 0.000000322 -0.000035227 14 1 0.000030140 -0.000000202 -0.000035737 15 16 -0.000476600 0.000030057 0.000815419 16 8 0.000013124 -0.000014441 0.000112662 17 8 -0.000670861 -0.000018731 0.000464402 18 1 0.000023178 -0.000000461 -0.000030890 19 1 0.000022580 0.000000527 -0.000030218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815419 RMS 0.000195172 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006258318 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.50733 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863152 -0.742477 -0.916203 2 6 0 0.864511 0.745751 -0.914724 3 6 0 1.928693 1.416385 -0.147921 4 6 0 2.869987 0.727522 0.525153 5 6 0 2.868823 -0.730785 0.523476 6 6 0 1.926364 -1.416581 -0.151094 7 6 0 -0.057184 -1.467777 -1.573847 8 6 0 -0.054250 1.474026 -1.571287 9 1 0 1.917116 2.506549 -0.154974 10 1 0 3.656281 1.226125 1.090429 11 1 0 3.654355 -1.231953 1.087540 12 1 0 1.913001 -2.506714 -0.160614 13 1 0 -0.857263 -1.038562 -2.160963 14 1 0 -0.854826 1.047369 -2.159572 15 16 0 -2.042833 0.003204 0.751565 16 8 0 -3.159128 -0.003341 -0.103296 17 8 0 -1.753688 -0.008184 2.125892 18 1 0 -0.061994 2.554109 -1.578083 19 1 0 -0.066905 -2.547843 -1.582765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527117 1.473167 0.000000 4 C 2.875029 2.468909 1.346697 0.000000 5 C 2.468912 2.875039 2.438228 1.458309 0.000000 6 C 1.473169 2.527122 2.832968 2.438220 1.346696 7 C 1.343717 2.486699 3.780921 4.218231 3.674703 8 C 2.486695 1.343719 2.441590 3.674710 4.218244 9 H 3.499497 2.187603 1.090248 2.129664 3.441856 10 H 3.962769 3.470645 2.134073 1.089220 2.184268 11 H 3.470646 3.962777 3.393813 2.184275 1.089219 12 H 2.187608 3.499506 3.923151 3.441858 2.129671 13 H 2.144043 2.775137 4.223820 4.922059 4.602679 14 H 2.775061 2.144000 3.454112 4.602638 4.922005 15 S 3.432527 3.432279 4.310357 4.971086 4.971432 16 O 4.169637 4.172436 5.282379 6.105680 6.103950 17 O 4.079385 4.082735 4.556265 4.947929 4.945452 18 H 3.487328 2.137431 2.702335 4.044321 4.878193 19 H 2.137441 3.487345 4.664364 4.878183 4.044311 6 7 8 9 10 6 C 0.000000 7 C 2.441580 0.000000 8 C 3.780925 2.941806 0.000000 9 H 3.923143 4.659005 2.637865 0.000000 10 H 3.393802 5.305215 4.573208 2.493032 0.000000 11 H 2.134070 4.573195 5.305228 4.305605 2.458081 12 H 1.090256 2.637849 4.659010 5.013268 4.305604 13 H 3.454135 1.081229 2.702896 4.928385 6.006033 14 H 4.223748 2.702825 1.081220 3.719043 5.562782 15 S 4.311045 3.393247 3.393143 4.771765 5.838687 16 O 5.278424 3.732177 3.738700 5.663079 7.027543 17 O 4.550937 4.323957 4.330608 5.000103 5.644774 18 H 4.664359 4.021891 1.080131 2.438110 4.765508 19 H 2.702324 1.080146 4.021905 5.614428 5.937248 11 12 13 14 15 11 H 0.000000 12 H 2.493034 0.000000 13 H 5.562811 3.719036 0.000000 14 H 6.005976 4.928306 2.085933 0.000000 15 S 5.839216 4.772880 3.312654 3.313059 0.000000 16 O 7.025035 5.656558 3.256418 3.262219 1.406038 17 O 5.641162 4.991529 4.499153 4.504148 1.404460 18 H 5.937260 5.614423 3.725518 1.799160 3.982223 19 H 4.765488 2.438080 1.799140 3.725462 3.982616 16 17 18 19 16 O 0.000000 17 O 2.635253 0.000000 18 H 4.278759 4.811091 0.000000 19 H 4.269094 4.800962 5.101956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932672 0.5927026 0.5763819 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4006645919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000376 0.000001 -0.000491 Rot= 1.000000 0.000001 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124959522900E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.27D-07 Max=1.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.53D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.40D-09 Max=6.62D-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 0.000172000 -0.000003992 -0.000219245 2 6 0.000173204 0.000005298 -0.000221310 3 6 0.000083390 -0.000006712 -0.000088428 4 6 -0.000015527 0.000004385 0.000031530 5 6 -0.000015865 -0.000004240 0.000031928 6 6 0.000082088 0.000007125 -0.000087203 7 6 0.000257057 0.000007207 -0.000327789 8 6 0.000262180 -0.000006253 -0.000333420 9 1 0.000007349 -0.000000714 -0.000008350 10 1 -0.000010270 -0.000001014 0.000008980 11 1 -0.000010284 0.000001005 0.000009008 12 1 0.000007167 0.000000745 -0.000008201 13 1 0.000028526 0.000000264 -0.000033503 14 1 0.000029070 -0.000000156 -0.000034037 15 16 -0.000459924 0.000032041 0.000787425 16 8 0.000019491 -0.000015260 0.000106862 17 8 -0.000653535 -0.000019793 0.000443913 18 1 0.000022257 -0.000000443 -0.000029432 19 1 0.000021626 0.000000505 -0.000028727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787425 RMS 0.000188175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006572994 at pt 143 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 = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.75171 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.868558 -0.742450 -0.923045 2 6 0 0.869967 0.745753 -0.921626 3 6 0 1.931226 1.416383 -0.150764 4 6 0 2.869705 0.727524 0.526232 5 6 0 2.868527 -0.730785 0.524566 6 6 0 1.928855 -1.416564 -0.153897 7 6 0 -0.049261 -1.467698 -1.584220 8 6 0 -0.046171 1.473988 -1.581854 9 1 0 1.919863 2.506544 -0.158122 10 1 0 3.653750 1.226115 1.094625 11 1 0 3.651809 -1.231951 1.091741 12 1 0 1.915680 -2.506694 -0.163700 13 1 0 -0.847477 -1.038241 -2.173678 14 1 0 -0.844856 1.047092 -2.172517 15 16 0 -2.048143 0.003605 0.760669 16 8 0 -3.159033 -0.003720 -0.101217 17 8 0 -1.768947 -0.008679 2.137091 18 1 0 -0.053792 2.554047 -1.589048 19 1 0 -0.058936 -2.547741 -1.593445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527101 1.473174 0.000000 4 C 2.875034 2.468922 1.346697 0.000000 5 C 2.468925 2.875044 2.438224 1.458310 0.000000 6 C 1.473176 2.527106 2.832949 2.438214 1.346696 7 C 1.343699 2.486640 3.780879 4.218219 3.674712 8 C 2.486635 1.343703 2.441605 3.674720 4.218234 9 H 3.499473 2.187603 1.090246 2.129660 3.441849 10 H 3.962768 3.470657 2.134077 1.089215 2.184261 11 H 3.470658 3.962778 3.393803 2.184269 1.089214 12 H 2.187608 3.499483 3.923129 3.441851 2.129667 13 H 2.143910 2.774866 4.223570 4.921878 4.602579 14 H 2.774784 2.143864 3.454054 4.602536 4.921821 15 S 3.449440 3.449096 4.319956 4.976369 4.976818 16 O 4.176435 4.179428 5.284872 6.105251 6.103418 17 O 4.106006 4.109597 4.577811 4.965275 4.962645 18 H 3.487289 2.137455 2.702450 4.044433 4.878262 19 H 2.137465 3.487307 4.664370 4.878251 4.044421 6 7 8 9 10 6 C 0.000000 7 C 2.441594 0.000000 8 C 3.780883 2.941689 0.000000 9 H 3.923120 4.658949 2.637892 0.000000 10 H 3.393791 5.305198 4.573226 2.493038 0.000000 11 H 2.134074 4.573212 5.305212 4.305595 2.458069 12 H 1.090254 2.637875 4.658954 5.013243 4.305593 13 H 3.454078 1.081222 2.702525 4.928097 6.005843 14 H 4.223493 2.702449 1.081213 3.719067 5.562708 15 S 4.320858 3.414494 3.414284 4.780580 5.841030 16 O 5.280672 3.743423 3.750442 5.665672 7.025421 17 O 4.572144 4.351346 4.358533 5.020126 5.658364 18 H 4.664365 4.021751 1.080110 2.438262 4.765645 19 H 2.702438 1.080126 4.021766 5.614410 5.937318 11 12 13 14 15 11 H 0.000000 12 H 2.493040 0.000000 13 H 5.562738 3.719059 0.000000 14 H 6.005782 4.928012 2.085335 0.000000 15 S 5.841717 4.782044 3.337279 3.337715 0.000000 16 O 7.022768 5.658753 3.272403 3.278704 1.406051 17 O 5.654533 5.011007 4.526790 4.532253 1.404507 18 H 5.937331 5.614405 3.725085 1.799203 4.000420 19 H 4.765623 2.438230 1.799183 3.725026 4.001021 16 17 18 19 16 O 0.000000 17 O 2.634841 0.000000 18 H 4.289327 4.836676 0.000000 19 H 4.278947 4.825751 5.101793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4854165 0.5908798 0.5734820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1267623270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000377 0.000001 -0.000490 Rot= 1.000000 0.000001 0.000063 0.000001 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) = -0.125782544760E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.69D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.51D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.33D-09 Max=6.52D-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 0.000165127 -0.000003896 -0.000209458 2 6 0.000166392 0.000005204 -0.000211650 3 6 0.000080727 -0.000006540 -0.000085697 4 6 -0.000013793 0.000004286 0.000027504 5 6 -0.000014142 -0.000004119 0.000027949 6 6 0.000079361 0.000006938 -0.000084371 7 6 0.000246093 0.000006953 -0.000311700 8 6 0.000251502 -0.000006087 -0.000317613 9 1 0.000007105 -0.000000698 -0.000008070 10 1 -0.000009756 -0.000000984 0.000008226 11 1 -0.000009771 0.000000979 0.000008257 12 1 0.000006913 0.000000725 -0.000007909 13 1 0.000027394 0.000000214 -0.000031791 14 1 0.000027971 -0.000000112 -0.000032348 15 16 -0.000443112 0.000034108 0.000759436 16 8 0.000025934 -0.000016110 0.000101139 17 8 -0.000635944 -0.000020913 0.000423350 18 1 0.000021332 -0.000000430 -0.000027999 19 1 0.000020666 0.000000482 -0.000027256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759436 RMS 0.000181175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006929037 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 10.99609 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873957 -0.742422 -0.929844 2 6 0 0.875422 0.745755 -0.928491 3 6 0 1.933777 1.416381 -0.153633 4 6 0 2.869465 0.727526 0.527221 5 6 0 2.868272 -0.730784 0.525568 6 6 0 1.931360 -1.416546 -0.156720 7 6 0 -0.041374 -1.467620 -1.594481 8 6 0 -0.038113 1.473950 -1.592328 9 1 0 1.922628 2.506540 -0.161289 10 1 0 3.651279 1.226104 1.098679 11 1 0 3.649323 -1.231949 1.095802 12 1 0 1.918370 -2.506675 -0.166797 13 1 0 -0.837731 -1.037932 -2.186270 14 1 0 -0.834909 1.046826 -2.185360 15 16 0 -2.053452 0.004050 0.769793 16 8 0 -3.158791 -0.004136 -0.099219 17 8 0 -1.784389 -0.009224 2.148272 18 1 0 -0.045616 2.553987 -1.599901 19 1 0 -0.051015 -2.547642 -1.603984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527084 1.473180 0.000000 4 C 2.875037 2.468934 1.346698 0.000000 5 C 2.468938 2.875049 2.438219 1.458311 0.000000 6 C 1.473182 2.527089 2.832930 2.438208 1.346696 7 C 1.343683 2.486581 3.780837 4.218207 3.674721 8 C 2.486577 1.343687 2.441620 3.674731 4.218223 9 H 3.499449 2.187602 1.090243 2.129657 3.441843 10 H 3.962767 3.470668 2.134081 1.089210 2.184255 11 H 3.470668 3.962777 3.393794 2.184263 1.089208 12 H 2.187607 3.499459 3.923108 3.441845 2.129664 13 H 2.143783 2.774606 4.223331 4.921705 4.602485 14 H 2.774518 2.143735 3.453999 4.602439 4.921644 15 S 3.466369 3.465920 4.329595 4.981704 4.982268 16 O 4.183068 4.186276 5.287256 6.104721 6.102775 17 O 4.132697 4.136552 4.599551 4.982867 4.980067 18 H 3.487249 2.137477 2.702561 4.044540 4.878328 19 H 2.137488 3.487268 4.664375 4.878316 4.044528 6 7 8 9 10 6 C 0.000000 7 C 2.441607 0.000000 8 C 3.780842 2.941573 0.000000 9 H 3.923098 4.658893 2.637919 0.000000 10 H 3.393781 5.305181 4.573243 2.493044 0.000000 11 H 2.134077 4.573228 5.305198 4.305584 2.458056 12 H 1.090253 2.637900 4.658899 5.013219 4.305583 13 H 3.454025 1.081217 2.702167 4.927820 6.005661 14 H 4.223249 2.702087 1.081207 3.719091 5.562638 15 S 4.330733 3.435704 3.435377 4.789424 5.843418 16 O 5.282787 3.754448 3.762013 5.668171 7.023211 17 O 4.593510 4.378723 4.386498 5.040348 5.672227 18 H 4.664369 4.021613 1.080090 2.438409 4.765778 19 H 2.702548 1.080107 4.021630 5.614391 5.937384 11 12 13 14 15 11 H 0.000000 12 H 2.493047 0.000000 13 H 5.562670 3.719082 0.000000 14 H 6.005596 4.927729 2.084759 0.000000 15 S 5.844282 4.791275 3.361847 3.362314 0.000000 16 O 7.020400 5.660815 3.288136 3.294986 1.406066 17 O 5.668155 5.030629 4.554411 4.560386 1.404556 18 H 5.937399 5.614386 3.724669 1.799245 4.018586 19 H 4.765753 2.438373 1.799223 3.724606 4.019416 16 17 18 19 16 O 0.000000 17 O 2.634430 0.000000 18 H 4.299756 4.862322 0.000000 19 H 4.288591 4.850523 5.101634 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777499 0.5890359 0.5705962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8553582095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000377 0.000001 -0.000488 Rot= 1.000000 0.000002 0.000061 0.000001 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) = -0.126572931299E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.30D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.49D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.24D-09 Max=6.40D-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 0.000158185 -0.000003787 -0.000199674 2 6 0.000159510 0.000005102 -0.000201998 3 6 0.000078055 -0.000006363 -0.000082949 4 6 -0.000012075 0.000004186 0.000023620 5 6 -0.000012438 -0.000003995 0.000024124 6 6 0.000076621 0.000006747 -0.000081526 7 6 0.000234990 0.000006690 -0.000295675 8 6 0.000240710 -0.000005912 -0.000301895 9 1 0.000006863 -0.000000680 -0.000007793 10 1 -0.000009240 -0.000000954 0.000007490 11 1 -0.000009260 0.000000953 0.000007526 12 1 0.000006660 0.000000704 -0.000007617 13 1 0.000026229 0.000000170 -0.000030087 14 1 0.000026845 -0.000000072 -0.000030669 15 16 -0.000426184 0.000036255 0.000731382 16 8 0.000032468 -0.000016992 0.000095467 17 8 -0.000618041 -0.000022092 0.000402661 18 1 0.000020403 -0.000000419 -0.000026584 19 1 0.000019699 0.000000460 -0.000025802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731382 RMS 0.000174159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007332311 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.24047 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879346 -0.742394 -0.936597 2 6 0 0.880873 0.745756 -0.935318 3 6 0 1.936349 1.416379 -0.156528 4 6 0 2.869269 0.727527 0.528118 5 6 0 2.868059 -0.730783 0.526480 6 6 0 1.933882 -1.416528 -0.159564 7 6 0 -0.033532 -1.467542 -1.604623 8 6 0 -0.030082 1.473913 -1.602703 9 1 0 1.925413 2.506535 -0.164479 10 1 0 3.648874 1.226095 1.102586 11 1 0 3.646902 -1.231947 1.099718 12 1 0 1.921073 -2.506655 -0.169907 13 1 0 -0.828038 -1.037633 -2.198726 14 1 0 -0.824994 1.046570 -2.198092 15 16 0 -2.058761 0.004544 0.778937 16 8 0 -3.158388 -0.004595 -0.097308 17 8 0 -1.800023 -0.009824 2.159433 18 1 0 -0.037469 2.553929 -1.610639 19 1 0 -0.043150 -2.547545 -1.614378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527067 1.473186 0.000000 4 C 2.875040 2.468946 1.346699 0.000000 5 C 2.468949 2.875053 2.438214 1.458311 0.000000 6 C 1.473188 2.527072 2.832910 2.438202 1.346697 7 C 1.343668 2.486523 3.780795 4.218195 3.674731 8 C 2.486519 1.343672 2.441635 3.674742 4.218214 9 H 3.499424 2.187601 1.090240 2.129654 3.441836 10 H 3.962765 3.470678 2.134085 1.089205 2.184248 11 H 3.470679 3.962776 3.393785 2.184257 1.089203 12 H 2.187607 3.499435 3.923086 3.441838 2.129662 13 H 2.143664 2.774357 4.223101 4.921539 4.602395 14 H 2.774263 2.143612 3.453948 4.602346 4.921475 15 S 3.483310 3.482745 4.339272 4.987093 4.987785 16 O 4.189517 4.192961 5.289520 6.104082 6.102010 17 O 4.159457 4.163603 4.621494 5.000717 4.997730 18 H 3.487209 2.137499 2.702668 4.044645 4.878391 19 H 2.137511 3.487230 4.664379 4.878378 4.044630 6 7 8 9 10 6 C 0.000000 7 C 2.441621 0.000000 8 C 3.780801 2.941458 0.000000 9 H 3.923076 4.658838 2.637945 0.000000 10 H 3.393771 5.305165 4.573261 2.493050 0.000000 11 H 2.134081 4.573244 5.305183 4.305574 2.458044 12 H 1.090251 2.637924 4.658844 5.013195 4.305572 13 H 3.453975 1.081212 2.701822 4.927553 6.005486 14 H 4.223013 2.701736 1.081201 3.719115 5.562571 15 S 4.340671 3.456869 3.456414 4.798296 5.845856 16 O 5.284756 3.765228 3.773394 5.670566 7.020909 17 O 4.615041 4.406081 4.414503 5.060782 5.686379 18 H 4.664373 4.021478 1.080070 2.438551 4.765906 19 H 2.702653 1.080089 4.021496 5.614372 5.937448 11 12 13 14 15 11 H 0.000000 12 H 2.493053 0.000000 13 H 5.562606 3.719105 0.000000 14 H 6.005418 4.927456 2.084205 0.000000 15 S 5.846914 4.800573 3.386339 3.386843 0.000000 16 O 7.017923 5.662729 3.303583 3.311038 1.406083 17 O 5.682040 5.050401 4.581997 4.588537 1.404607 18 H 5.937464 5.614366 3.724267 1.799286 4.036715 19 H 4.765879 2.438512 1.799263 3.724199 4.037796 16 17 18 19 16 O 0.000000 17 O 2.634020 0.000000 18 H 4.310029 4.888034 0.000000 19 H 4.298000 4.875272 5.101478 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702688 0.5871713 0.5677255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5865376303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000377 0.000001 -0.000486 Rot= 1.000000 0.000002 0.000060 0.000001 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) = -0.127330605988E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.47D-08 Max=3.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.11D-09 Max=6.24D-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 0.000151160 -0.000003676 -0.000189870 2 6 0.000152553 0.000004988 -0.000192348 3 6 0.000075375 -0.000006174 -0.000080178 4 6 -0.000010347 0.000004081 0.000019863 5 6 -0.000010727 -0.000003864 0.000020416 6 6 0.000073853 0.000006551 -0.000078642 7 6 0.000223743 0.000006422 -0.000279695 8 6 0.000229805 -0.000005725 -0.000286239 9 1 0.000006621 -0.000000660 -0.000007516 10 1 -0.000008722 -0.000000923 0.000006773 11 1 -0.000008739 0.000000926 0.000006814 12 1 0.000006406 0.000000684 -0.000007327 13 1 0.000025035 0.000000126 -0.000028389 14 1 0.000025685 -0.000000039 -0.000028999 15 16 -0.000409182 0.000038485 0.000703226 16 8 0.000039100 -0.000017906 0.000089846 17 8 -0.000599809 -0.000023333 0.000381813 18 1 0.000019469 -0.000000404 -0.000025186 19 1 0.000018722 0.000000441 -0.000024361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703226 RMS 0.000167122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007792118 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.48485 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884722 -0.742366 -0.943300 2 6 0 0.886317 0.745758 -0.942102 3 6 0 1.938943 1.416378 -0.159452 4 6 0 2.869123 0.727529 0.528918 5 6 0 2.867894 -0.730781 0.527298 6 6 0 1.936420 -1.416510 -0.162429 7 6 0 -0.025742 -1.467466 -1.614637 8 6 0 -0.022082 1.473877 -1.612975 9 1 0 1.928221 2.506531 -0.167694 10 1 0 3.646543 1.226085 1.106339 11 1 0 3.644553 -1.231944 1.103482 12 1 0 1.923791 -2.506635 -0.173032 13 1 0 -0.818409 -1.037344 -2.211031 14 1 0 -0.815120 1.046323 -2.210699 15 16 0 -2.064066 0.005091 0.788104 16 8 0 -3.157810 -0.005100 -0.095493 17 8 0 -1.815860 -0.010488 2.170573 18 1 0 -0.029354 2.553872 -1.621262 19 1 0 -0.035347 -2.547449 -1.624619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527049 1.473192 0.000000 4 C 2.875042 2.468957 1.346700 0.000000 5 C 2.468961 2.875056 2.438210 1.458312 0.000000 6 C 1.473194 2.527055 2.832891 2.438197 1.346697 7 C 1.343654 2.486466 3.780754 4.218183 3.674741 8 C 2.486462 1.343659 2.441650 3.674753 4.218204 9 H 3.499398 2.187600 1.090237 2.129651 3.441829 10 H 3.962762 3.470687 2.134089 1.089200 2.184241 11 H 3.470688 3.962775 3.393776 2.184251 1.089198 12 H 2.187606 3.499411 3.923065 3.441831 2.129660 13 H 2.143550 2.774117 4.222880 4.921381 4.602310 14 H 2.774017 2.143494 3.453899 4.602258 4.921313 15 S 3.500258 3.499566 4.348986 4.992539 4.993372 16 O 4.195760 4.199464 5.291652 6.103323 6.101114 17 O 4.186286 4.190753 4.643652 5.018840 5.015648 18 H 3.487169 2.137519 2.702771 4.044745 4.878452 19 H 2.137533 3.487192 4.664382 4.878437 4.044730 6 7 8 9 10 6 C 0.000000 7 C 2.441635 0.000000 8 C 3.780761 2.941346 0.000000 9 H 3.923054 4.658784 2.637972 0.000000 10 H 3.393760 5.305149 4.573279 2.493057 0.000000 11 H 2.134085 4.573260 5.305169 4.305564 2.458031 12 H 1.090249 2.637949 4.658791 5.013171 4.305562 13 H 3.453928 1.081208 2.701488 4.927297 6.005319 14 H 4.222787 2.701396 1.081196 3.719139 5.562508 15 S 4.350673 3.477981 3.477386 4.807194 5.848347 16 O 5.286562 3.775733 3.784562 5.672849 7.018507 17 O 4.636744 4.433409 4.442546 5.081439 5.700838 18 H 4.664375 4.021345 1.080051 2.438688 4.766030 19 H 2.702755 1.080072 4.021365 5.614352 5.937509 11 12 13 14 15 11 H 0.000000 12 H 2.493060 0.000000 13 H 5.562544 3.719128 0.000000 14 H 6.005246 4.927192 2.083670 0.000000 15 S 5.849620 4.809943 3.410739 3.411283 0.000000 16 O 7.015329 5.664482 3.318708 3.326828 1.406102 17 O 5.696205 5.070327 4.609532 4.616695 1.404660 18 H 5.937527 5.614345 3.723878 1.799325 4.054798 19 H 4.766000 2.438645 1.799300 3.723806 4.056155 16 17 18 19 16 O 0.000000 17 O 2.633612 0.000000 18 H 4.320133 4.913813 0.000000 19 H 4.307150 4.899987 5.101326 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629753 0.5852866 0.5648706 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3203944955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000377 0.000001 -0.000483 Rot= 1.000000 0.000002 0.000059 0.000001 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) = -0.128055482268E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.45D-08 Max=3.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.91D-09 Max=6.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144054 -0.000003546 -0.000180050 2 6 0.000145519 0.000004874 -0.000182688 3 6 0.000072683 -0.000005978 -0.000077376 4 6 -0.000008597 0.000003976 0.000016217 5 6 -0.000008993 -0.000003731 0.000016828 6 6 0.000071067 0.000006344 -0.000075720 7 6 0.000212359 0.000006141 -0.000263752 8 6 0.000218791 -0.000005528 -0.000270650 9 1 0.000006380 -0.000000641 -0.000007240 10 1 -0.000008194 -0.000000891 0.000006072 11 1 -0.000008213 0.000000898 0.000006119 12 1 0.000006153 0.000000663 -0.000007035 13 1 0.000023811 0.000000088 -0.000026700 14 1 0.000024503 -0.000000006 -0.000027341 15 16 -0.000392161 0.000040798 0.000674962 16 8 0.000045820 -0.000018853 0.000084291 17 8 -0.000581247 -0.000024636 0.000360795 18 1 0.000018530 -0.000000392 -0.000023802 19 1 0.000017737 0.000000419 -0.000022930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674962 RMS 0.000160069 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008319405 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.72923 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890080 -0.742337 -0.949949 2 6 0 0.891751 0.745760 -0.948840 3 6 0 1.941561 1.416377 -0.162406 4 6 0 2.869030 0.727532 0.529616 5 6 0 2.867781 -0.730778 0.528017 6 6 0 1.938976 -1.416492 -0.165317 7 6 0 -0.018013 -1.467390 -1.624514 8 6 0 -0.014121 1.473842 -1.623138 9 1 0 1.931054 2.506528 -0.170937 10 1 0 3.644295 1.226077 1.109929 11 1 0 3.642285 -1.231940 1.107086 12 1 0 1.926522 -2.506614 -0.176172 13 1 0 -0.808860 -1.037065 -2.223167 14 1 0 -0.805298 1.046085 -2.223170 15 16 0 -2.069368 0.005699 0.797294 16 8 0 -3.157041 -0.005657 -0.093785 17 8 0 -1.831910 -0.011223 2.181689 18 1 0 -0.021276 2.553817 -1.631764 19 1 0 -0.027616 -2.547355 -1.634699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527031 1.473197 0.000000 4 C 2.875043 2.468968 1.346701 0.000000 5 C 2.468971 2.875060 2.438205 1.458311 0.000000 6 C 1.473199 2.527038 2.832872 2.438190 1.346698 7 C 1.343641 2.486410 3.780714 4.218172 3.674751 8 C 2.486405 1.343646 2.441665 3.674764 4.218196 9 H 3.499373 2.187599 1.090234 2.129648 3.441823 10 H 3.962758 3.470696 2.134093 1.089194 2.184233 11 H 3.470697 3.962773 3.393767 2.184244 1.089192 12 H 2.187605 3.499386 3.923044 3.441825 2.129658 13 H 2.143442 2.773887 4.222668 4.921229 4.602229 14 H 2.773779 2.143382 3.453853 4.602173 4.921157 15 S 3.517208 3.516376 4.358737 4.998047 4.999035 16 O 4.201773 4.205765 5.293640 6.102436 6.100075 17 O 4.213183 4.218005 4.666038 5.037256 5.033834 18 H 3.487130 2.137539 2.702871 4.044843 4.878511 19 H 2.137554 3.487154 4.664384 4.878494 4.044826 6 7 8 9 10 6 C 0.000000 7 C 2.441649 0.000000 8 C 3.780722 2.941235 0.000000 9 H 3.923032 4.658730 2.637997 0.000000 10 H 3.393749 5.305133 4.573297 2.493064 0.000000 11 H 2.134088 4.573276 5.305156 4.305554 2.458019 12 H 1.090247 2.637972 4.658738 5.013147 4.305552 13 H 3.453883 1.081205 2.701166 4.927050 6.005158 14 H 4.222568 2.701067 1.081192 3.719163 5.562447 15 S 4.360742 3.499030 3.498282 4.816118 5.850898 16 O 5.288190 3.785933 3.795495 5.675009 7.016000 17 O 4.658626 4.460698 4.470624 5.102334 5.715628 18 H 4.664376 4.021214 1.080033 2.438821 4.766150 19 H 2.702853 1.080056 4.021236 5.614331 5.937567 11 12 13 14 15 11 H 0.000000 12 H 2.493067 0.000000 13 H 5.562486 3.719151 0.000000 14 H 6.005081 4.926938 2.083153 0.000000 15 S 5.852410 4.819388 3.435029 3.435619 0.000000 16 O 7.012609 5.666056 3.333470 3.342325 1.406123 17 O 5.710668 5.090413 4.636996 4.644848 1.404714 18 H 5.937587 5.614324 3.723503 1.799363 4.072826 19 H 4.766117 2.438774 1.799337 3.723426 4.074485 16 17 18 19 16 O 0.000000 17 O 2.633208 0.000000 18 H 4.330047 4.939661 0.000000 19 H 4.316010 4.924659 5.101177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558719 0.5833817 0.5620323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0570291148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000376 0.000001 -0.000481 Rot= 1.000000 0.000002 0.000057 0.000001 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) = -0.128747510065E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.43D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-09 Max=5.94D-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 0.000136880 -0.000003403 -0.000170215 2 6 0.000138422 0.000004753 -0.000173027 3 6 0.000069980 -0.000005769 -0.000074547 4 6 -0.000006806 0.000003864 0.000012677 5 6 -0.000007222 -0.000003588 0.000013353 6 6 0.000068261 0.000006127 -0.000072763 7 6 0.000200853 0.000005848 -0.000247863 8 6 0.000207689 -0.000005317 -0.000255145 9 1 0.000006139 -0.000000620 -0.000006961 10 1 -0.000007655 -0.000000856 0.000005390 11 1 -0.000007677 0.000000868 0.000005444 12 1 0.000005897 0.000000640 -0.000006740 13 1 0.000022560 0.000000053 -0.000025022 14 1 0.000023296 0.000000022 -0.000025695 15 16 -0.000375184 0.000043200 0.000646606 16 8 0.000052614 -0.000019832 0.000078842 17 8 -0.000562379 -0.000026009 0.000339606 18 1 0.000017588 -0.000000379 -0.000022433 19 1 0.000016745 0.000000398 -0.000021510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646606 RMS 0.000153010 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008926605 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 11.97361 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895415 -0.742308 -0.956537 2 6 0 0.897171 0.745762 -0.955529 3 6 0 1.944205 1.416377 -0.165392 4 6 0 2.869000 0.727535 0.530206 5 6 0 2.867727 -0.730775 0.528631 6 6 0 1.941550 -1.416473 -0.168228 7 6 0 -0.010354 -1.467315 -1.634243 8 6 0 -0.006203 1.473808 -1.633184 9 1 0 1.933913 2.506524 -0.174208 10 1 0 3.642140 1.226068 1.113345 11 1 0 3.640107 -1.231936 1.110520 12 1 0 1.929270 -2.506593 -0.179327 13 1 0 -0.799406 -1.036794 -2.235116 14 1 0 -0.795540 1.045855 -2.235490 15 16 0 -2.074666 0.006376 0.806509 16 8 0 -3.156062 -0.006273 -0.092195 17 8 0 -1.848186 -0.012038 2.192779 18 1 0 -0.013241 2.553764 -1.642142 19 1 0 -0.019967 -2.547263 -1.644607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527012 1.473202 0.000000 4 C 2.875044 2.468978 1.346702 0.000000 5 C 2.468982 2.875062 2.438200 1.458311 0.000000 6 C 1.473203 2.527020 2.832853 2.438184 1.346699 7 C 1.343628 2.486355 3.780675 4.218161 3.674760 8 C 2.486350 1.343634 2.441680 3.674775 4.218187 9 H 3.499347 2.187598 1.090232 2.129646 3.441816 10 H 3.962753 3.470705 2.134097 1.089189 2.184226 11 H 3.470705 3.962770 3.393758 2.184238 1.089187 12 H 2.187604 3.499361 3.923023 3.441818 2.129657 13 H 2.143340 2.773665 4.222464 4.921083 4.602153 14 H 2.773550 2.143274 3.453809 4.602092 4.921006 15 S 3.534153 3.533169 4.368526 5.003623 5.004783 16 O 4.207530 4.211841 5.295471 6.101412 6.098882 17 O 4.240146 4.245361 4.688664 5.055982 5.052307 18 H 3.487090 2.137559 2.702968 4.044938 4.878568 19 H 2.137575 3.487116 4.664385 4.878549 4.044919 6 7 8 9 10 6 C 0.000000 7 C 2.441662 0.000000 8 C 3.780683 2.941126 0.000000 9 H 3.923010 4.658677 2.638023 0.000000 10 H 3.393739 5.305117 4.573314 2.493070 0.000000 11 H 2.134091 4.573291 5.305143 4.305544 2.458007 12 H 1.090246 2.637995 4.658685 5.013122 4.305542 13 H 3.453842 1.081203 2.700855 4.926812 6.005004 14 H 4.222357 2.700748 1.081189 3.719187 5.562389 15 S 4.370881 3.520002 3.519090 4.825065 5.853517 16 O 5.289622 3.795792 3.806166 5.677035 7.013383 17 O 4.680694 4.487934 4.498737 5.123481 5.730773 18 H 4.664377 4.021087 1.080016 2.438949 4.766267 19 H 2.702948 1.080041 4.021111 5.614311 5.937622 11 12 13 14 15 11 H 0.000000 12 H 2.493075 0.000000 13 H 5.562431 3.719173 0.000000 14 H 6.004921 4.926691 2.082653 0.000000 15 S 5.855294 4.828912 3.459186 3.459832 0.000000 16 O 7.009757 5.667433 3.347822 3.357493 1.406146 17 O 5.725452 5.110662 4.664367 4.672983 1.404770 18 H 5.937645 5.614302 3.723141 1.799400 4.090788 19 H 4.766231 2.438898 1.799373 3.723057 4.092777 16 17 18 19 16 O 0.000000 17 O 2.632808 0.000000 18 H 4.339752 4.965580 0.000000 19 H 4.324547 4.949271 5.101031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489620 0.5814571 0.5592115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7965543767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000376 0.000002 -0.000478 Rot= 1.000000 0.000002 0.000056 0.000001 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) = -0.129406696895E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.58D-06 Max=5.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.34D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.41D-08 Max=3.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.41D-09 Max=6.21D-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 0.000129650 -0.000003248 -0.000160377 2 6 0.000131278 0.000004628 -0.000163384 3 6 0.000067275 -0.000005544 -0.000071693 4 6 -0.000004970 0.000003743 0.000009249 5 6 -0.000005406 -0.000003433 0.000009988 6 6 0.000065438 0.000005897 -0.000069765 7 6 0.000189255 0.000005543 -0.000232055 8 6 0.000196529 -0.000005095 -0.000239748 9 1 0.000005899 -0.000000597 -0.000006682 10 1 -0.000007105 -0.000000820 0.000004727 11 1 -0.000007127 0.000000836 0.000004786 12 1 0.000005640 0.000000615 -0.000006443 13 1 0.000021286 0.000000021 -0.000023358 14 1 0.000022070 0.000000049 -0.000024066 15 16 -0.000358338 0.000045694 0.000618202 16 8 0.000059464 -0.000020846 0.000073540 17 8 -0.000543233 -0.000027454 0.000318258 18 1 0.000016645 -0.000000365 -0.000021078 19 1 0.000015748 0.000000377 -0.000020102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618202 RMS 0.000145963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009630836 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.21799 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900724 -0.742278 -0.963059 2 6 0 0.902574 0.745764 -0.962164 3 6 0 1.946878 1.416377 -0.168411 4 6 0 2.869038 0.727538 0.530681 5 6 0 2.867739 -0.730771 0.529133 6 6 0 1.944145 -1.416454 -0.171163 7 6 0 -0.002777 -1.467240 -1.643810 8 6 0 0.001664 1.473776 -1.643105 9 1 0 1.936803 2.506521 -0.177511 10 1 0 3.640091 1.226061 1.116576 11 1 0 3.638033 -1.231931 1.113772 12 1 0 1.932033 -2.506572 -0.182497 13 1 0 -0.790064 -1.036532 -2.246857 14 1 0 -0.785858 1.045634 -2.247645 15 16 0 -2.079958 0.007130 0.815748 16 8 0 -3.154855 -0.006955 -0.090734 17 8 0 -1.864701 -0.012945 2.203839 18 1 0 -0.005254 2.553712 -1.652390 19 1 0 -0.012412 -2.547172 -1.654330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526994 1.473206 0.000000 4 C 2.875044 2.468988 1.346703 0.000000 5 C 2.468992 2.875065 2.438196 1.458310 0.000000 6 C 1.473208 2.527003 2.832834 2.438178 1.346700 7 C 1.343617 2.486300 3.780636 4.218149 3.674770 8 C 2.486296 1.343622 2.441695 3.674786 4.218179 9 H 3.499321 2.187596 1.090229 2.129644 3.441809 10 H 3.962748 3.470713 2.134100 1.089184 2.184218 11 H 3.470713 3.962767 3.393749 2.184231 1.089181 12 H 2.187603 3.499337 3.923003 3.441812 2.129656 13 H 2.143242 2.773452 4.222269 4.920944 4.602079 14 H 2.773328 2.143172 3.453767 4.602015 4.920862 15 S 3.551089 3.549936 4.378351 5.009273 5.010624 16 O 4.213000 4.217666 5.297130 6.100240 6.097523 17 O 4.267171 4.272824 4.711546 5.075043 5.071086 18 H 3.487051 2.137578 2.703062 4.045030 4.878623 19 H 2.137596 3.487079 4.664386 4.878602 4.045009 6 7 8 9 10 6 C 0.000000 7 C 2.441675 0.000000 8 C 3.780645 2.941019 0.000000 9 H 3.922987 4.658625 2.638047 0.000000 10 H 3.393728 5.305100 4.573331 2.493077 0.000000 11 H 2.134095 4.573306 5.305130 4.305534 2.457994 12 H 1.090244 2.638017 4.658634 5.013098 4.305532 13 H 3.453802 1.081201 2.700554 4.926583 6.004855 14 H 4.222153 2.700439 1.081186 3.719210 5.562334 15 S 4.381095 3.540886 3.539796 4.834034 5.856215 16 O 5.290838 3.805270 3.816547 5.678915 7.010651 17 O 4.702955 4.515102 4.526880 5.144897 5.746304 18 H 4.664377 4.020963 1.079999 2.439073 4.766379 19 H 2.703040 1.080026 4.020988 5.614290 5.937675 11 12 13 14 15 11 H 0.000000 12 H 2.493082 0.000000 13 H 5.562378 3.719195 0.000000 14 H 6.004768 4.926453 2.082171 0.000000 15 S 5.858285 4.838519 3.483189 3.483901 0.000000 16 O 7.006763 5.668592 3.361716 3.372293 1.406169 17 O 5.740580 5.131079 4.691618 4.701086 1.404826 18 H 5.937700 5.614280 3.722791 1.799436 4.108672 19 H 4.766340 2.439017 1.799407 3.722701 4.111021 16 17 18 19 16 O 0.000000 17 O 2.632414 0.000000 18 H 4.349227 4.991571 0.000000 19 H 4.332723 4.973808 5.100890 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422497 0.5795129 0.5564092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5390967113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000375 0.000002 -0.000475 Rot= 1.000000 0.000002 0.000054 0.000001 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) = -0.130033135293E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.34D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.39D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.29D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122392 -0.000003077 -0.000150566 2 6 0.000124118 0.000004494 -0.000153781 3 6 0.000064571 -0.000005302 -0.000068817 4 6 -0.000003078 0.000003613 0.000005930 5 6 -0.000003543 -0.000003268 0.000006746 6 6 0.000062611 0.000005653 -0.000066743 7 6 0.000177594 0.000005226 -0.000216356 8 6 0.000185343 -0.000004858 -0.000224496 9 1 0.000005660 -0.000000573 -0.000006402 10 1 -0.000006542 -0.000000781 0.000004083 11 1 -0.000006566 0.000000802 0.000004151 12 1 0.000005384 0.000000590 -0.000006145 13 1 0.000019992 -0.000000008 -0.000021711 14 1 0.000020828 0.000000071 -0.000022457 15 16 -0.000341702 0.000048286 0.000589805 16 8 0.000066344 -0.000021894 0.000068442 17 8 -0.000523858 -0.000028979 0.000296770 18 1 0.000015704 -0.000000351 -0.000019743 19 1 0.000014748 0.000000355 -0.000018710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589805 RMS 0.000138949 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010451503 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.46237 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.905999 -0.742248 -0.969506 2 6 0 0.907955 0.745767 -0.968738 3 6 0 1.949582 1.416378 -0.171466 4 6 0 2.869155 0.727542 0.531032 5 6 0 2.867827 -0.730766 0.529515 6 6 0 1.946762 -1.416434 -0.174120 7 6 0 0.004706 -1.467167 -1.653201 8 6 0 0.009471 1.473745 -1.652892 9 1 0 1.939725 2.506519 -0.180848 10 1 0 3.638163 1.226054 1.119608 11 1 0 3.636076 -1.231925 1.116829 12 1 0 1.934813 -2.506550 -0.185682 13 1 0 -0.780852 -1.036278 -2.258369 14 1 0 -0.776265 1.045422 -2.259617 15 16 0 -2.085245 0.007971 0.825012 16 8 0 -3.153400 -0.007711 -0.089417 17 8 0 -1.881469 -0.013956 2.214865 18 1 0 0.002680 2.553663 -1.662500 19 1 0 -0.004963 -2.547084 -1.663853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526975 1.473211 0.000000 4 C 2.875044 2.468997 1.346704 0.000000 5 C 2.469001 2.875067 2.438191 1.458309 0.000000 6 C 1.473212 2.526985 2.832815 2.438171 1.346701 7 C 1.343605 2.486248 3.780597 4.218138 3.674779 8 C 2.486243 1.343612 2.441710 3.674797 4.218172 9 H 3.499294 2.187594 1.090226 2.129642 3.441803 10 H 3.962743 3.470720 2.134104 1.089178 2.184209 11 H 3.470720 3.962764 3.393740 2.184224 1.089175 12 H 2.187602 3.499312 3.922982 3.441805 2.129655 13 H 2.143149 2.773248 4.222080 4.920810 4.602010 14 H 2.773114 2.143073 3.453727 4.601941 4.920723 15 S 3.568006 3.566669 4.388213 5.015006 5.016570 16 O 4.218154 4.223214 5.298603 6.098911 6.095987 17 O 4.294253 4.300395 4.734700 5.094462 5.090190 18 H 3.487013 2.137597 2.703152 4.045119 4.878676 19 H 2.137616 3.487043 4.664386 4.878652 4.045095 6 7 8 9 10 6 C 0.000000 7 C 2.441687 0.000000 8 C 3.780608 2.940916 0.000000 9 H 3.922965 4.658573 2.638070 0.000000 10 H 3.393716 5.305084 4.573348 2.493084 0.000000 11 H 2.134097 4.573319 5.305117 4.305524 2.457981 12 H 1.090243 2.638038 4.658584 5.013074 4.305521 13 H 3.453765 1.081201 2.700265 4.926363 6.004712 14 H 4.221956 2.700141 1.081184 3.719233 5.562281 15 S 4.391387 3.561666 3.560385 4.843024 5.859003 16 O 5.291817 3.814324 3.826607 5.680637 7.007799 17 O 4.725416 4.542182 4.555047 5.166600 5.762252 18 H 4.664376 4.020842 1.079982 2.439193 4.766488 19 H 2.703129 1.080013 4.020870 5.614269 5.937726 11 12 13 14 15 11 H 0.000000 12 H 2.493090 0.000000 13 H 5.562327 3.719216 0.000000 14 H 6.004619 4.926222 2.081706 0.000000 15 S 5.861400 4.848215 3.507012 3.507802 0.000000 16 O 7.003621 5.669513 3.375098 3.386684 1.406194 17 O 5.756078 5.151666 4.718720 4.729139 1.404883 18 H 5.937753 5.614258 3.722454 1.799471 4.126463 19 H 4.766445 2.439132 1.799440 3.722357 4.129204 16 17 18 19 16 O 0.000000 17 O 2.632027 0.000000 18 H 4.358448 5.017634 0.000000 19 H 4.340497 4.998246 5.100753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357403 0.5775491 0.5536262 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2848005691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000375 0.000002 -0.000471 Rot= 1.000000 0.000003 0.000053 0.000001 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) = -0.130627020077E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.34D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.38D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.15D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115133 -0.000002874 -0.000140805 2 6 0.000116960 0.000004361 -0.000144244 3 6 0.000061883 -0.000005042 -0.000065939 4 6 -0.000001138 0.000003469 0.000002734 5 6 -0.000001623 -0.000003084 0.000003634 6 6 0.000059785 0.000005388 -0.000063700 7 6 0.000165909 0.000004892 -0.000200817 8 6 0.000174168 -0.000004614 -0.000209434 9 1 0.000005424 -0.000000550 -0.000006123 10 1 -0.000005965 -0.000000738 0.000003467 11 1 -0.000005995 0.000000765 0.000003540 12 1 0.000005128 0.000000558 -0.000005845 13 1 0.000018680 -0.000000029 -0.000020088 14 1 0.000019580 0.000000093 -0.000020875 15 16 -0.000325384 0.000050980 0.000561478 16 8 0.000073232 -0.000022977 0.000063621 17 8 -0.000504296 -0.000030587 0.000275161 18 1 0.000014768 -0.000000339 -0.000018431 19 1 0.000013751 0.000000328 -0.000017334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561478 RMS 0.000131994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011414262 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.70674 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911235 -0.742217 -0.975871 2 6 0 0.913310 0.745771 -0.975245 3 6 0 1.952322 1.416380 -0.174558 4 6 0 2.869361 0.727546 0.531250 5 6 0 2.867999 -0.730760 0.529770 6 6 0 1.949403 -1.416413 -0.177102 7 6 0 0.012080 -1.467095 -1.662397 8 6 0 0.017211 1.473717 -1.662533 9 1 0 1.942684 2.506518 -0.184220 10 1 0 3.636372 1.226048 1.122424 11 1 0 3.634252 -1.231918 1.119675 12 1 0 1.937612 -2.506528 -0.188881 13 1 0 -0.771794 -1.036033 -2.269623 14 1 0 -0.766778 1.045218 -2.271389 15 16 0 -2.090527 0.008912 0.834301 16 8 0 -3.151674 -0.008552 -0.088257 17 8 0 -1.898504 -0.015086 2.225850 18 1 0 0.010552 2.553617 -1.672464 19 1 0 0.002363 -2.546997 -1.673156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487989 0.000000 3 C 2.526956 1.473215 0.000000 4 C 2.875043 2.469006 1.346706 0.000000 5 C 2.469010 2.875069 2.438187 1.458308 0.000000 6 C 1.473216 2.526967 2.832796 2.438165 1.346702 7 C 1.343595 2.486196 3.780560 4.218127 3.674787 8 C 2.486192 1.343602 2.441724 3.674808 4.218164 9 H 3.499268 2.187592 1.090223 2.129640 3.441796 10 H 3.962736 3.470727 2.134107 1.089173 2.184201 11 H 3.470726 3.962760 3.393731 2.184217 1.089170 12 H 2.187600 3.499287 3.922962 3.441799 2.129655 13 H 2.143060 2.773052 4.221900 4.920682 4.601944 14 H 2.772908 2.142978 3.453689 4.601870 4.920589 15 S 3.584897 3.583358 4.398112 5.020832 5.022632 16 O 4.222955 4.228457 5.299873 6.097417 6.094261 17 O 4.321385 4.328073 4.758142 5.114265 5.109641 18 H 3.486975 2.137615 2.703240 4.045205 4.878727 19 H 2.137636 3.487008 4.664386 4.878700 4.045179 6 7 8 9 10 6 C 0.000000 7 C 2.441699 0.000000 8 C 3.780573 2.940817 0.000000 9 H 3.922943 4.658523 2.638093 0.000000 10 H 3.393705 5.305068 4.573364 2.493091 0.000000 11 H 2.134100 4.573332 5.305105 4.305514 2.457969 12 H 1.090242 2.638057 4.658534 5.013050 4.305511 13 H 3.453729 1.081201 2.699988 4.926151 6.004575 14 H 4.221766 2.699853 1.081182 3.719254 5.562229 15 S 4.401763 3.582325 3.580837 4.852031 5.861895 16 O 5.292538 3.822905 3.836313 5.682188 7.004824 17 O 4.748082 4.569150 4.583233 5.188607 5.778652 18 H 4.664375 4.020725 1.079966 2.439308 4.766594 19 H 2.703214 1.079999 4.020756 5.614249 5.937774 11 12 13 14 15 11 H 0.000000 12 H 2.493097 0.000000 13 H 5.562279 3.719237 0.000000 14 H 6.004476 4.925999 2.081258 0.000000 15 S 5.864656 4.858007 3.530624 3.531508 0.000000 16 O 7.000323 5.670171 3.387906 3.400622 1.406219 17 O 5.771975 5.172426 4.745639 4.757122 1.404941 18 H 5.937805 5.614236 3.722130 1.799505 4.144144 19 H 4.766545 2.439242 1.799473 3.722025 4.147312 16 17 18 19 16 O 0.000000 17 O 2.631648 0.000000 18 H 4.367390 5.043767 0.000000 19 H 4.347822 5.022561 5.100621 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294396 0.5755660 0.5508639 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0338281000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000373 0.000002 -0.000467 Rot= 1.000000 0.000003 0.000051 0.000001 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) = -0.131188662421E-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.36D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.98D-09 Max=6.17D-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 0.000107913 -0.000002670 -0.000131124 2 6 0.000109835 0.000004202 -0.000134805 3 6 0.000059227 -0.000004760 -0.000063062 4 6 0.000000861 0.000003309 -0.000000333 5 6 0.000000340 -0.000002878 0.000000653 6 6 0.000056967 0.000005108 -0.000060654 7 6 0.000154235 0.000004548 -0.000185473 8 6 0.000163063 -0.000004343 -0.000194612 9 1 0.000005191 -0.000000520 -0.000005842 10 1 -0.000005380 -0.000000692 0.000002872 11 1 -0.000005410 0.000000725 0.000002954 12 1 0.000004871 0.000000533 -0.000005542 13 1 0.000017362 -0.000000049 -0.000018493 14 1 0.000018320 0.000000104 -0.000019327 15 16 -0.000309459 0.000053800 0.000533316 16 8 0.000080100 -0.000024107 0.000059144 17 8 -0.000484625 -0.000032294 0.000253441 18 1 0.000013840 -0.000000321 -0.000017139 19 1 0.000012750 0.000000307 -0.000015973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533316 RMS 0.000125127 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012551441 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24438 NET REACTION COORDINATE UP TO THIS POINT = 12.95112 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916424 -0.742185 -0.982141 2 6 0 0.918635 0.745776 -0.981677 3 6 0 1.955101 1.416383 -0.177689 4 6 0 2.869668 0.727552 0.531325 5 6 0 2.868268 -0.730753 0.529887 6 6 0 1.952070 -1.416391 -0.180106 7 6 0 0.019328 -1.467023 -1.671378 8 6 0 0.024873 1.473692 -1.672016 9 1 0 1.945684 2.506517 -0.187630 10 1 0 3.634739 1.226043 1.125006 11 1 0 3.632581 -1.231911 1.122293 12 1 0 1.940429 -2.506504 -0.192092 13 1 0 -0.762912 -1.035795 -2.280591 14 1 0 -0.757412 1.045023 -2.282939 15 16 0 -2.095803 0.009966 0.843613 16 8 0 -3.149655 -0.009489 -0.087269 17 8 0 -1.915821 -0.016354 2.236787 18 1 0 0.018355 2.553574 -1.682272 19 1 0 0.009548 -2.546912 -1.682218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487962 0.000000 3 C 2.526937 1.473219 0.000000 4 C 2.875042 2.469015 1.346707 0.000000 5 C 2.469019 2.875071 2.438182 1.458307 0.000000 6 C 1.473220 2.526949 2.832777 2.438158 1.346703 7 C 1.343585 2.486146 3.780524 4.218115 3.674795 8 C 2.486142 1.343592 2.441737 3.674819 4.218158 9 H 3.499241 2.187589 1.090220 2.129638 3.441789 10 H 3.962730 3.470733 2.134110 1.089167 2.184192 11 H 3.470732 3.962756 3.393722 2.184210 1.089164 12 H 2.187599 3.499262 3.922941 3.441792 2.129655 13 H 2.142976 2.772864 4.221726 4.920559 4.601881 14 H 2.772708 2.142887 3.453652 4.601801 4.920460 15 S 3.601752 3.599991 4.408048 5.026763 5.028826 16 O 4.227367 4.233364 5.300926 6.095747 6.092331 17 O 4.348556 4.355857 4.781890 5.134482 5.129463 18 H 3.486938 2.137632 2.703324 4.045288 4.878776 19 H 2.137655 3.486974 4.664386 4.878746 4.045259 6 7 8 9 10 6 C 0.000000 7 C 2.441710 0.000000 8 C 3.780538 2.940721 0.000000 9 H 3.922921 4.658474 2.638114 0.000000 10 H 3.393693 5.305051 4.573379 2.493098 0.000000 11 H 2.134103 4.573344 5.305093 4.305504 2.457956 12 H 1.090241 2.638075 4.658486 5.013026 4.305501 13 H 3.453696 1.081202 2.699722 4.925947 6.004443 14 H 4.221582 2.699576 1.081182 3.719275 5.562180 15 S 4.412229 3.602840 3.601132 4.861053 5.864907 16 O 5.292975 3.830960 3.845630 5.683558 7.001724 17 O 4.770960 4.595976 4.611429 5.210940 5.795544 18 H 4.664374 4.020612 1.079950 2.439419 4.766695 19 H 2.703295 1.079987 4.020646 5.614228 5.937820 11 12 13 14 15 11 H 0.000000 12 H 2.493105 0.000000 13 H 5.562233 3.719256 0.000000 14 H 6.004337 4.925783 2.080827 0.000000 15 S 5.868074 4.867902 3.553993 3.554991 0.000000 16 O 6.996862 5.670540 3.400074 3.414057 1.406245 17 O 5.788302 5.193358 4.772333 4.785014 1.404998 18 H 5.937854 5.614214 3.721819 1.799539 4.161695 19 H 4.766642 2.439346 1.799505 3.721705 4.165327 16 17 18 19 16 O 0.000000 17 O 2.631279 0.000000 18 H 4.376027 5.069970 0.000000 19 H 4.354646 5.046719 5.100493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233552 0.5735636 0.5481233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7863709034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000372 0.000002 -0.000462 Rot= 1.000000 0.000003 0.000049 0.000001 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) = -0.131718498474E-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.52D-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 0.000100733 -0.000002438 -0.000121559 2 6 0.000102774 0.000004043 -0.000125510 3 6 0.000056622 -0.000004458 -0.000060195 4 6 0.000002896 0.000003157 -0.000003265 5 6 0.000002339 -0.000002678 -0.000002184 6 6 0.000054190 0.000004810 -0.000057595 7 6 0.000142619 0.000004200 -0.000170369 8 6 0.000152061 -0.000004075 -0.000180078 9 1 0.000004963 -0.000000489 -0.000005565 10 1 -0.000004780 -0.000000644 0.000002303 11 1 -0.000004813 0.000000683 0.000002394 12 1 0.000004619 0.000000499 -0.000005241 13 1 0.000016037 -0.000000068 -0.000016928 14 1 0.000017063 0.000000119 -0.000017811 15 16 -0.000294055 0.000056752 0.000505367 16 8 0.000086931 -0.000025282 0.000055079 17 8 -0.000464884 -0.000034108 0.000231672 18 1 0.000012925 -0.000000305 -0.000015878 19 1 0.000011759 0.000000282 -0.000014638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505367 RMS 0.000118376 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013893913 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.19549 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921558 -0.742151 -0.988306 2 6 0 0.923923 0.745783 -0.988025 3 6 0 1.957925 1.416388 -0.180862 4 6 0 2.870090 0.727559 0.531244 5 6 0 2.868647 -0.730745 0.529855 6 6 0 1.954765 -1.416368 -0.183134 7 6 0 0.026431 -1.466953 -1.680119 8 6 0 0.032446 1.473671 -1.681325 9 1 0 1.948729 2.506518 -0.191081 10 1 0 3.633285 1.226039 1.127334 11 1 0 3.631082 -1.231902 1.124664 12 1 0 1.943267 -2.506479 -0.195314 13 1 0 -0.754236 -1.035565 -2.291237 14 1 0 -0.748187 1.044837 -2.294243 15 16 0 -2.101074 0.011150 0.852947 16 8 0 -3.147316 -0.010535 -0.086470 17 8 0 -1.933435 -0.017781 2.247666 18 1 0 0.026080 2.553534 -1.691912 19 1 0 0.016572 -2.546828 -1.691013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526918 1.473222 0.000000 4 C 2.875040 2.469023 1.346709 0.000000 5 C 2.469028 2.875073 2.438178 1.458305 0.000000 6 C 1.473224 2.526931 2.832759 2.438151 1.346704 7 C 1.343575 2.486098 3.780488 4.218104 3.674803 8 C 2.486093 1.343584 2.441750 3.674829 4.218152 9 H 3.499214 2.187587 1.090217 2.129637 3.441782 10 H 3.962722 3.470739 2.134113 1.089161 2.184183 11 H 3.470738 3.962752 3.393713 2.184203 1.089157 12 H 2.187597 3.499237 3.922921 3.441785 2.129655 13 H 2.142897 2.772685 4.221561 4.920441 4.601821 14 H 2.772516 2.142799 3.453617 4.601735 4.920336 15 S 3.618560 3.616554 4.418022 5.032812 5.035168 16 O 4.231348 4.237901 5.301745 6.093893 6.090186 17 O 4.375753 4.383745 4.805962 5.155142 5.149678 18 H 3.486902 2.137649 2.703405 4.045368 4.878824 19 H 2.137675 3.486942 4.664385 4.878791 4.045336 6 7 8 9 10 6 C 0.000000 7 C 2.441719 0.000000 8 C 3.780504 2.940630 0.000000 9 H 3.922899 4.658426 2.638133 0.000000 10 H 3.393681 5.305034 4.573393 2.493104 0.000000 11 H 2.134105 4.573354 5.305081 4.305493 2.457943 12 H 1.090240 2.638090 4.658439 5.013001 4.305490 13 H 3.453664 1.081204 2.699468 4.925752 6.004317 14 H 4.221405 2.699309 1.081181 3.719295 5.562132 15 S 4.422793 3.623188 3.621244 4.870088 5.868058 16 O 5.293103 3.838430 3.854519 5.684732 6.998498 17 O 4.794052 4.622625 4.639621 5.233620 5.812968 18 H 4.664372 4.020504 1.079935 2.439525 4.766793 19 H 2.703374 1.079975 4.020541 5.614208 5.937863 11 12 13 14 15 11 H 0.000000 12 H 2.493113 0.000000 13 H 5.562189 3.719275 0.000000 14 H 6.004204 4.925574 2.080414 0.000000 15 S 5.871679 4.877909 3.577077 3.578215 0.000000 16 O 6.993230 5.670593 3.411527 3.426937 1.406271 17 O 5.805090 5.214459 4.798753 4.812786 1.405055 18 H 5.937901 5.614192 3.721522 1.799572 4.179092 19 H 4.766734 2.439446 1.799535 3.721398 4.183229 16 17 18 19 16 O 0.000000 17 O 2.630921 0.000000 18 H 4.384329 5.096238 0.000000 19 H 4.360909 5.070680 5.100371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174956 0.5715419 0.5454060 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5426473595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000371 0.000002 -0.000457 Rot= 1.000000 0.000004 0.000046 0.000001 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) = -0.132217094326E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.32D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.60D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093651 -0.000002177 -0.000112131 2 6 0.000095820 0.000003873 -0.000116375 3 6 0.000054067 -0.000004134 -0.000057364 4 6 0.000004977 0.000002979 -0.000006053 5 6 0.000004383 -0.000002448 -0.000004863 6 6 0.000051445 0.000004491 -0.000054559 7 6 0.000131097 0.000003836 -0.000155549 8 6 0.000141211 -0.000003790 -0.000165885 9 1 0.000004741 -0.000000457 -0.000005290 10 1 -0.000004171 -0.000000592 0.000001767 11 1 -0.000004210 0.000000637 0.000001867 12 1 0.000004369 0.000000465 -0.000004941 13 1 0.000014710 -0.000000079 -0.000015404 14 1 0.000015811 0.000000128 -0.000016340 15 16 -0.000279276 0.000059859 0.000477716 16 8 0.000093712 -0.000026508 0.000051517 17 8 -0.000445141 -0.000036047 0.000209864 18 1 0.000012027 -0.000000290 -0.000014650 19 1 0.000010776 0.000000255 -0.000013327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477716 RMS 0.000111775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015485988 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.43986 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.926627 -0.742116 -0.994352 2 6 0 0.929168 0.745791 -0.994280 3 6 0 1.960798 1.416393 -0.184078 4 6 0 2.870643 0.727566 0.530995 5 6 0 2.869149 -0.730735 0.529663 6 6 0 1.957490 -1.416344 -0.186183 7 6 0 0.033367 -1.466883 -1.688592 8 6 0 0.039918 1.473652 -1.690445 9 1 0 1.951828 2.506519 -0.194576 10 1 0 3.632034 1.226036 1.129385 11 1 0 3.629780 -1.231891 1.126767 12 1 0 1.946125 -2.506453 -0.198544 13 1 0 -0.745798 -1.035343 -2.301522 14 1 0 -0.739122 1.044661 -2.305276 15 16 0 -2.106341 0.012485 0.862299 16 8 0 -3.144633 -0.011707 -0.085875 17 8 0 -1.951361 -0.019393 2.258473 18 1 0 0.033718 2.553499 -1.701371 19 1 0 0.023409 -2.546745 -1.699510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526898 1.473226 0.000000 4 C 2.875038 2.469032 1.346710 0.000000 5 C 2.469037 2.875075 2.438173 1.458303 0.000000 6 C 1.473227 2.526914 2.832740 2.438143 1.346706 7 C 1.343566 2.486051 3.780454 4.218092 3.674810 8 C 2.486047 1.343575 2.441762 3.674839 4.218146 9 H 3.499187 2.187584 1.090213 2.129635 3.441775 10 H 3.962714 3.470745 2.134115 1.089155 2.184173 11 H 3.470743 3.962748 3.393704 2.184195 1.089151 12 H 2.187595 3.499212 3.922900 3.441779 2.129655 13 H 2.142821 2.772513 4.221403 4.920330 4.601765 14 H 2.772330 2.142715 3.453583 4.601672 4.920217 15 S 3.635309 3.633034 4.428034 5.038995 5.041679 16 O 4.234854 4.242034 5.302315 6.091847 6.087813 17 O 4.402955 4.411729 4.830375 5.176277 5.170311 18 H 3.486866 2.137666 2.703483 4.045445 4.878870 19 H 2.137694 3.486910 4.664384 4.878832 4.045410 6 7 8 9 10 6 C 0.000000 7 C 2.441728 0.000000 8 C 3.780472 2.940543 0.000000 9 H 3.922876 4.658379 2.638150 0.000000 10 H 3.393668 5.305017 4.573407 2.493111 0.000000 11 H 2.134107 4.573363 5.305069 4.305483 2.457930 12 H 1.090239 2.638104 4.658394 5.012977 4.305480 13 H 3.453634 1.081207 2.699226 4.925565 6.004196 14 H 4.221234 2.699053 1.081182 3.719314 5.562086 15 S 4.433463 3.643339 3.641145 4.879131 5.871370 16 O 5.292894 3.845246 3.862939 5.685700 6.995146 17 O 4.817357 4.649053 4.667797 5.256668 5.830971 18 H 4.664369 4.020401 1.079919 2.439627 4.766887 19 H 2.703449 1.079964 4.020442 5.614188 5.937903 11 12 13 14 15 11 H 0.000000 12 H 2.493121 0.000000 13 H 5.562147 3.719292 0.000000 14 H 6.004075 4.925371 2.080018 0.000000 15 S 5.875500 4.888038 3.599831 3.601140 0.000000 16 O 6.989422 5.670297 3.422182 3.439206 1.406297 17 O 5.822374 5.235724 4.824841 4.840407 1.405111 18 H 5.937946 5.614169 3.721238 1.799604 4.196309 19 H 4.766822 2.439541 1.799565 3.721103 4.200995 16 17 18 19 16 O 0.000000 17 O 2.630575 0.000000 18 H 4.392269 5.122565 0.000000 19 H 4.366546 5.094395 5.100255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118710 0.5695013 0.5427137 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3029141499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000369 0.000002 -0.000451 Rot= 1.000000 0.000004 0.000044 0.000001 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) = -0.132685148919E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=8.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.31D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.76D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086690 -0.000001902 -0.000102881 2 6 0.000089001 0.000003688 -0.000107447 3 6 0.000051583 -0.000003785 -0.000054572 4 6 0.000007099 0.000002790 -0.000008688 5 6 0.000006458 -0.000002202 -0.000007389 6 6 0.000048746 0.000004153 -0.000051541 7 6 0.000119711 0.000003467 -0.000141055 8 6 0.000130560 -0.000003493 -0.000152073 9 1 0.000004527 -0.000000421 -0.000005021 10 1 -0.000003555 -0.000000536 0.000001262 11 1 -0.000003598 0.000000588 0.000001373 12 1 0.000004125 0.000000429 -0.000004644 13 1 0.000013386 -0.000000086 -0.000013918 14 1 0.000014566 0.000000130 -0.000014917 15 16 -0.000265235 0.000063133 0.000450453 16 8 0.000100431 -0.000027789 0.000048529 17 8 -0.000425452 -0.000038122 0.000188035 18 1 0.000011149 -0.000000272 -0.000013459 19 1 0.000009807 0.000000231 -0.000012046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450453 RMS 0.000105356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017382596 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.68423 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931622 -0.742079 -1.000262 2 6 0 0.934364 0.745801 -1.000429 3 6 0 1.963728 1.416401 -0.187342 4 6 0 2.871344 0.727576 0.530562 5 6 0 2.869793 -0.730724 0.529297 6 6 0 1.960250 -1.416317 -0.189252 7 6 0 0.040111 -1.466813 -1.696763 8 6 0 0.047274 1.473639 -1.699356 9 1 0 1.954985 2.506522 -0.198118 10 1 0 3.631014 1.226035 1.131133 11 1 0 3.628701 -1.231879 1.128577 12 1 0 1.949007 -2.506425 -0.201780 13 1 0 -0.737634 -1.035127 -2.311400 14 1 0 -0.730243 1.044493 -2.316007 15 16 0 -2.111605 0.013993 0.871664 16 8 0 -3.141577 -0.013024 -0.085505 17 8 0 -1.969610 -0.021218 2.269194 18 1 0 0.041257 2.553467 -1.710633 19 1 0 0.030032 -2.546664 -1.707672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526879 1.473230 0.000000 4 C 2.875036 2.469040 1.346712 0.000000 5 C 2.469045 2.875078 2.438169 1.458301 0.000000 6 C 1.473231 2.526896 2.832721 2.438135 1.346707 7 C 1.343557 2.486007 3.780420 4.218081 3.674816 8 C 2.486002 1.343568 2.441773 3.674849 4.218141 9 H 3.499159 2.187581 1.090210 2.129634 3.441768 10 H 3.962706 3.470750 2.134118 1.089149 2.184163 11 H 3.470748 3.962744 3.393695 2.184188 1.089144 12 H 2.187593 3.499188 3.922880 3.441772 2.129656 13 H 2.142750 2.772350 4.221252 4.920223 4.601711 14 H 2.772151 2.142634 3.453550 4.601611 4.920102 15 S 3.651983 3.649411 4.438083 5.045328 5.048380 16 O 4.237835 4.245726 5.302618 6.089601 6.085198 17 O 4.430139 4.439799 4.855148 5.197920 5.191383 18 H 3.486832 2.137682 2.703559 4.045519 4.878914 19 H 2.137714 3.486880 4.664383 4.878872 4.045480 6 7 8 9 10 6 C 0.000000 7 C 2.441736 0.000000 8 C 3.780441 2.940461 0.000000 9 H 3.922853 4.658333 2.638166 0.000000 10 H 3.393655 5.304999 4.573420 2.493117 0.000000 11 H 2.134108 4.573371 5.305058 4.305472 2.457916 12 H 1.090238 2.638115 4.658350 5.012952 4.305469 13 H 3.453606 1.081211 2.698997 4.925387 6.004080 14 H 4.221069 2.698808 1.081184 3.719332 5.562041 15 S 4.444247 3.663262 3.660802 4.888178 5.874866 16 O 5.292318 3.851337 3.870846 5.686452 6.991671 17 O 4.840874 4.675205 4.695935 5.280109 5.849600 18 H 4.664367 4.020304 1.079904 2.439725 4.766977 19 H 2.703521 1.079953 4.020348 5.614168 5.937941 11 12 13 14 15 11 H 0.000000 12 H 2.493128 0.000000 13 H 5.562107 3.719308 0.000000 14 H 6.003950 4.925176 2.079639 0.000000 15 S 5.879567 4.898301 3.622202 3.623719 0.000000 16 O 6.985432 5.669621 3.431945 3.450799 1.406323 17 O 5.840187 5.257140 4.850528 4.867837 1.405166 18 H 5.937989 5.614147 3.720967 1.799636 4.213312 19 H 4.766905 2.439630 1.799595 3.720820 4.218596 16 17 18 19 16 O 0.000000 17 O 2.630243 0.000000 18 H 4.399812 5.148943 0.000000 19 H 4.371483 5.117803 5.100144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064937 0.5674420 0.5400484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0674737584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000367 0.000003 -0.000445 Rot= 1.000000 0.000005 0.000041 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) = -0.133123494568E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.62D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.41D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.29D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.83D-09 Max=5.88D-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 0.000079879 -0.000001598 -0.000093836 2 6 0.000082349 0.000003491 -0.000098749 3 6 0.000049183 -0.000003411 -0.000051841 4 6 0.000009253 0.000002587 -0.000011169 5 6 0.000008559 -0.000001937 -0.000009744 6 6 0.000046112 0.000003794 -0.000048562 7 6 0.000108502 0.000003092 -0.000126920 8 6 0.000120150 -0.000003187 -0.000138697 9 1 0.000004321 -0.000000384 -0.000004758 10 1 -0.000002933 -0.000000477 0.000000792 11 1 -0.000002982 0.000000536 0.000000913 12 1 0.000003887 0.000000391 -0.000004350 13 1 0.000012068 -0.000000087 -0.000012479 14 1 0.000013336 0.000000128 -0.000013546 15 16 -0.000252054 0.000066597 0.000423650 16 8 0.000107094 -0.000029130 0.000046204 17 8 -0.000405874 -0.000040355 0.000166195 18 1 0.000010295 -0.000000255 -0.000012308 19 1 0.000008853 0.000000205 -0.000010796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423650 RMS 0.000099155 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 19 Maximum DWI gradient std dev = 0.019652226 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 13.92860 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936529 -0.742040 -1.006016 2 6 0 0.939503 0.745814 -1.006458 3 6 0 1.966722 1.416411 -0.190654 4 6 0 2.872215 0.727587 0.529931 5 6 0 2.870595 -0.730710 0.528744 6 6 0 1.963047 -1.416288 -0.192340 7 6 0 0.046633 -1.466743 -1.704595 8 6 0 0.054500 1.473630 -1.708035 9 1 0 1.958209 2.506528 -0.201711 10 1 0 3.630258 1.226035 1.132551 11 1 0 3.627874 -1.231865 1.130068 12 1 0 1.951912 -2.506395 -0.205017 13 1 0 -0.729787 -1.034918 -2.320816 14 1 0 -0.721575 1.044336 -2.326401 15 16 0 -2.116869 0.015703 0.881035 16 8 0 -3.138118 -0.014507 -0.085377 17 8 0 -1.988194 -0.023295 2.279809 18 1 0 0.048686 2.553440 -1.719681 19 1 0 0.036407 -2.546583 -1.715458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487856 0.000000 3 C 2.526859 1.473233 0.000000 4 C 2.875033 2.469048 1.346714 0.000000 5 C 2.469054 2.875080 2.438165 1.458299 0.000000 6 C 1.473234 2.526879 2.832701 2.438127 1.346708 7 C 1.343549 2.485964 3.780388 4.218069 3.674821 8 C 2.485960 1.343560 2.441784 3.674858 4.218137 9 H 3.499132 2.187577 1.090206 2.129633 3.441761 10 H 3.962696 3.470755 2.134120 1.089142 2.184153 11 H 3.470752 3.962739 3.393685 2.184180 1.089137 12 H 2.187590 3.499163 3.922860 3.441765 2.129657 13 H 2.142682 2.772196 4.221109 4.920122 4.601661 14 H 2.771978 2.142555 3.453519 4.601552 4.919992 15 S 3.668566 3.665665 4.448169 5.051832 5.055297 16 O 4.240239 4.248937 5.302641 6.087151 6.082329 17 O 4.457269 4.467940 4.880297 5.220102 5.212916 18 H 3.486799 2.137698 2.703631 4.045591 4.878957 19 H 2.137733 3.486852 4.664382 4.878910 4.045548 6 7 8 9 10 6 C 0.000000 7 C 2.441742 0.000000 8 C 3.780411 2.940385 0.000000 9 H 3.922830 4.658289 2.638180 0.000000 10 H 3.393641 5.304981 4.573431 2.493124 0.000000 11 H 2.134110 4.573377 5.305048 4.305462 2.457903 12 H 1.090237 2.638124 4.658307 5.012927 4.305458 13 H 3.453579 1.081216 2.698781 4.925217 6.003969 14 H 4.220910 2.698574 1.081186 3.719348 5.561997 15 S 4.455159 3.682915 3.680173 4.897224 5.878574 16 O 5.291344 3.856616 3.878193 5.686976 6.988076 17 O 4.864592 4.701014 4.724011 5.303965 5.868904 18 H 4.664364 4.020211 1.079888 2.439818 4.767063 19 H 2.703590 1.079943 4.020260 5.614149 5.937977 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.562068 3.719323 0.000000 14 H 6.003830 4.924986 2.079277 0.000000 15 S 5.883920 4.908713 3.644126 3.645898 0.000000 16 O 6.981255 5.668529 3.440710 3.461649 1.406348 17 O 5.858564 5.278691 4.875728 4.895030 1.405221 18 H 5.938029 5.614125 3.720711 1.799668 4.230066 19 H 4.766984 2.439714 1.799623 3.720549 4.235998 16 17 18 19 16 O 0.000000 17 O 2.629925 0.000000 18 H 4.406928 5.175361 0.000000 19 H 4.375635 5.140831 5.100039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4013777 0.5653643 0.5374126 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8366847323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000364 0.000003 -0.000437 Rot= 1.000000 0.000006 0.000038 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) = -0.133533097243E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.28D-08 Max=3.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.87D-09 Max=5.94D-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 0.000073240 -0.000001270 -0.000085021 2 6 0.000075889 0.000003280 -0.000090314 3 6 0.000046884 -0.000003015 -0.000049180 4 6 0.000011430 0.000002374 -0.000013490 5 6 0.000010680 -0.000001656 -0.000011931 6 6 0.000043551 0.000003418 -0.000045628 7 6 0.000097505 0.000002712 -0.000113178 8 6 0.000110031 -0.000002871 -0.000125800 9 1 0.000004126 -0.000000344 -0.000004502 10 1 -0.000002307 -0.000000415 0.000000356 11 1 -0.000002361 0.000000482 0.000000489 12 1 0.000003655 0.000000350 -0.000004060 13 1 0.000010762 -0.000000083 -0.000011087 14 1 0.000012126 0.000000122 -0.000012232 15 16 -0.000239871 0.000070279 0.000397379 16 8 0.000113723 -0.000030537 0.000044631 17 8 -0.000386450 -0.000042767 0.000144348 18 1 0.000009469 -0.000000238 -0.000011202 19 1 0.000007917 0.000000179 -0.000009578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397379 RMS 0.000093209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.022379245 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.17296 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941335 -0.741997 -1.011592 2 6 0 0.944575 0.745830 -1.012353 3 6 0 1.969788 1.416423 -0.194019 4 6 0 2.873276 0.727601 0.529082 5 6 0 2.871577 -0.730694 0.527987 6 6 0 1.965885 -1.416256 -0.195442 7 6 0 0.052897 -1.466672 -1.712040 8 6 0 0.061577 1.473626 -1.716457 9 1 0 1.961510 2.506535 -0.205360 10 1 0 3.629801 1.226038 1.133605 11 1 0 3.627335 -1.231849 1.131209 12 1 0 1.954842 -2.506362 -0.208250 13 1 0 -0.722306 -1.034714 -2.329709 14 1 0 -0.713149 1.044188 -2.336418 15 16 0 -2.122134 0.017646 0.890403 16 8 0 -3.134226 -0.016183 -0.085513 17 8 0 -2.007119 -0.025666 2.290292 18 1 0 0.055989 2.553417 -1.728495 19 1 0 0.042496 -2.546501 -1.722816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526840 1.473237 0.000000 4 C 2.875030 2.469056 1.346715 0.000000 5 C 2.469062 2.875083 2.438161 1.458296 0.000000 6 C 1.473237 2.526862 2.832682 2.438118 1.346709 7 C 1.343541 2.485923 3.780356 4.218056 3.674825 8 C 2.485919 1.343554 2.441794 3.674867 4.218134 9 H 3.499104 2.187573 1.090203 2.129631 3.441754 10 H 3.962687 3.470759 2.134122 1.089136 2.184142 11 H 3.470756 3.962735 3.393676 2.184172 1.089130 12 H 2.187587 3.499139 3.922839 3.441758 2.129659 13 H 2.142619 2.772049 4.220973 4.920026 4.601614 14 H 2.771811 2.142479 3.453488 4.601496 4.919886 15 S 3.685035 3.681771 4.458292 5.058528 5.062461 16 O 4.242008 4.251625 5.302367 6.084491 6.079193 17 O 4.484300 4.496128 4.905834 5.242855 5.234927 18 H 3.486767 2.137713 2.703701 4.045660 4.878999 19 H 2.137753 3.486825 4.664381 4.878946 4.045612 6 7 8 9 10 6 C 0.000000 7 C 2.441748 0.000000 8 C 3.780382 2.940314 0.000000 9 H 3.922806 4.658246 2.638192 0.000000 10 H 3.393627 5.304962 4.573442 2.493130 0.000000 11 H 2.134110 4.573381 5.305038 4.305451 2.457889 12 H 1.090237 2.638131 4.658266 5.012902 4.305447 13 H 3.453555 1.081223 2.698577 4.925055 6.003864 14 H 4.220756 2.698349 1.081189 3.719364 5.561955 15 S 4.466210 3.702252 3.699215 4.906262 5.882526 16 O 5.289936 3.860993 3.884928 5.687266 6.984370 17 O 4.888494 4.726397 4.751991 5.328258 5.888935 18 H 4.664360 4.020124 1.079873 2.439907 4.767146 19 H 2.703655 1.079934 4.020177 5.614131 5.938009 11 12 13 14 15 11 H 0.000000 12 H 2.493144 0.000000 13 H 5.562032 3.719336 0.000000 14 H 6.003714 4.924802 2.078933 0.000000 15 S 5.888601 4.919288 3.665529 3.667615 0.000000 16 O 6.976888 5.666981 3.448359 3.471682 1.406374 17 O 5.877536 5.300349 4.900340 4.921930 1.405274 18 H 5.938068 5.614103 3.720468 1.799699 4.246526 19 H 4.767058 2.439793 1.799651 3.720290 4.253162 16 17 18 19 16 O 0.000000 17 O 2.629622 0.000000 18 H 4.413582 5.201801 0.000000 19 H 4.378908 5.163388 5.099940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3965397 0.5632691 0.5348093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6109754004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000361 0.000003 -0.000428 Rot= 1.000000 0.000006 0.000035 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) = -0.133915056468E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=7.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.44D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.26D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=5.97D-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 0.000066797 -0.000000916 -0.000076462 2 6 0.000069661 0.000003055 -0.000082170 3 6 0.000044687 -0.000002596 -0.000046602 4 6 0.000013630 0.000002148 -0.000015655 5 6 0.000012810 -0.000001360 -0.000013947 6 6 0.000041075 0.000003026 -0.000042751 7 6 0.000086761 0.000002332 -0.000099854 8 6 0.000100240 -0.000002546 -0.000113422 9 1 0.000003942 -0.000000303 -0.000004255 10 1 -0.000001679 -0.000000349 -0.000000045 11 1 -0.000001742 0.000000424 0.000000100 12 1 0.000003431 0.000000306 -0.000003776 13 1 0.000009472 -0.000000072 -0.000009743 14 1 0.000010940 0.000000112 -0.000010979 15 16 -0.000228837 0.000074199 0.000371704 16 8 0.000120359 -0.000032013 0.000043911 17 8 -0.000367223 -0.000045381 0.000122480 18 1 0.000008675 -0.000000221 -0.000010143 19 1 0.000007000 0.000000155 -0.000008393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371704 RMS 0.000087561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.025663127 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.41732 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946022 -0.741951 -1.016964 2 6 0 0.949572 0.745849 -1.018093 3 6 0 1.972935 1.416439 -0.197438 4 6 0 2.874554 0.727618 0.527997 5 6 0 2.872762 -0.730674 0.527009 6 6 0 1.968766 -1.416221 -0.198555 7 6 0 0.058864 -1.466599 -1.719045 8 6 0 0.068485 1.473628 -1.724593 9 1 0 1.964897 2.506546 -0.209067 10 1 0 3.629683 1.226043 1.134259 11 1 0 3.627120 -1.231830 1.131968 12 1 0 1.957798 -2.506326 -0.211473 13 1 0 -0.715250 -1.034514 -2.338004 14 1 0 -0.704998 1.044050 -2.346014 15 16 0 -2.127405 0.019863 0.899754 16 8 0 -3.129870 -0.018081 -0.085935 17 8 0 -2.026385 -0.028382 2.300613 18 1 0 0.063153 2.553400 -1.737051 19 1 0 0.048251 -2.546419 -1.729687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487805 0.000000 3 C 2.526820 1.473240 0.000000 4 C 2.875026 2.469065 1.346717 0.000000 5 C 2.469070 2.875086 2.438157 1.458294 0.000000 6 C 1.473240 2.526845 2.832663 2.438109 1.346710 7 C 1.343533 2.485884 3.780325 4.218044 3.674829 8 C 2.485880 1.343547 2.441803 3.674876 4.218131 9 H 3.499076 2.187569 1.090198 2.129630 3.441747 10 H 3.962676 3.470764 2.134123 1.089129 2.184131 11 H 3.470760 3.962731 3.393667 2.184164 1.089122 12 H 2.187584 3.499114 3.922819 3.441751 2.129660 13 H 2.142560 2.771911 4.220845 4.919935 4.601570 14 H 2.771650 2.142405 3.453459 4.601441 4.919784 15 S 3.701368 3.697700 4.468450 5.065443 5.069904 16 O 4.243076 4.253746 5.301782 6.081619 6.075779 17 O 4.511175 4.524331 4.931767 5.266205 5.257427 18 H 3.486736 2.137728 2.703767 4.045726 4.879039 19 H 2.137772 3.486800 4.664379 4.878980 4.045673 6 7 8 9 10 6 C 0.000000 7 C 2.441751 0.000000 8 C 3.780355 2.940248 0.000000 9 H 3.922782 4.658205 2.638203 0.000000 10 H 3.393612 5.304942 4.573452 2.493135 0.000000 11 H 2.134111 4.573383 5.305028 4.305440 2.457876 12 H 1.090237 2.638135 4.658226 5.012877 4.305435 13 H 3.453532 1.081231 2.698387 4.924902 6.003764 14 H 4.220607 2.698135 1.081192 3.719378 5.561914 15 S 4.477414 3.721217 3.717871 4.915283 5.886759 16 O 5.288059 3.864360 3.890999 5.687315 6.980564 17 O 4.912552 4.751251 4.779833 5.353008 5.909744 18 H 4.664357 4.020042 1.079857 2.439992 4.767225 19 H 2.703717 1.079925 4.020101 5.614113 5.938040 11 12 13 14 15 11 H 0.000000 12 H 2.493152 0.000000 13 H 5.561997 3.719349 0.000000 14 H 6.003601 4.924624 2.078605 0.000000 15 S 5.893659 4.930045 3.686323 3.688796 0.000000 16 O 6.972330 5.664935 3.454756 3.480817 1.406399 17 O 5.897130 5.322076 4.924241 4.948467 1.405325 18 H 5.938105 5.614081 3.720240 1.799730 4.262640 19 H 4.767128 2.439867 1.799678 3.720042 4.270041 16 17 18 19 16 O 0.000000 17 O 2.629334 0.000000 18 H 4.419739 5.228241 0.000000 19 H 4.381195 5.185359 5.099846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3919989 0.5611573 0.5322423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.3908628282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Trans_states_complab\tut_ex3_xyl_chel\IRC_xyl_PM6.chk" B after Tr= 0.000357 0.000004 -0.000417 Rot= 1.000000 0.000007 0.000032 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) = -0.134270607043E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.57D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.95D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.99D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.34D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.22D-07 Max=7.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.25D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=5.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060567 -0.000000553 -0.000068178 2 6 0.000063682 0.000002818 -0.000074336 3 6 0.000042617 -0.000002159 -0.000044126 4 6 0.000015837 0.000001915 -0.000017661 5 6 0.000014939 -0.000001053 -0.000015801 6 6 0.000038692 0.000002625 -0.000039940 7 6 0.000076296 0.000001968 -0.000086950 8 6 0.000090821 -0.000002215 -0.000101599 9 1 0.000003771 -0.000000259 -0.000004020 10 1 -0.000001054 -0.000000282 -0.000000412 11 1 -0.000001124 0.000000365 -0.000000254 12 1 0.000003217 0.000000263 -0.000003498 13 1 0.000008205 -0.000000056 -0.000008449 14 1 0.000009785 0.000000098 -0.000009789 15 16 -0.000219082 0.000078387 0.000346660 16 8 0.000127031 -0.000033561 0.000044118 17 8 -0.000348223 -0.000048227 0.000100617 18 1 0.000007915 -0.000000207 -0.000009136 19 1 0.000006107 0.000000133 -0.000007245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348223 RMS 0.000082252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 179 Maximum DWI gradient std dev = 0.029604993 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.66168 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001403 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01743 -14.66168 2 -0.01739 -14.41732 3 -0.01736 -14.17296 4 -0.01731 -13.92860 5 -0.01727 -13.68423 6 -0.01722 -13.43986 7 -0.01717 -13.19549 8 -0.01712 -12.95112 9 -0.01706 -12.70674 10 -0.01701 -12.46237 11 -0.01694 -12.21799 12 -0.01688 -11.97361 13 -0.01681 -11.72923 14 -0.01673 -11.48485 15 -0.01666 -11.24047 16 -0.01658 -10.99609 17 -0.01650 -10.75171 18 -0.01641 -10.50733 19 -0.01632 -10.26295 20 -0.01623 -10.01857 21 -0.01614 -9.77419 22 -0.01604 -9.52981 23 -0.01593 -9.28543 24 -0.01583 -9.04105 25 -0.01572 -8.79667 26 -0.01560 -8.55229 27 -0.01549 -8.30791 28 -0.01536 -8.06353 29 -0.01523 -7.81915 30 -0.01510 -7.57477 31 -0.01495 -7.33039 32 -0.01480 -7.08601 33 -0.01464 -6.84163 34 -0.01447 -6.59725 35 -0.01429 -6.35288 36 -0.01409 -6.10850 37 -0.01388 -5.86412 38 -0.01366 -5.61974 39 -0.01341 -5.37536 40 -0.01315 -5.13099 41 -0.01286 -4.88662 42 -0.01255 -4.64226 43 -0.01221 -4.39791 44 -0.01184 -4.15357 45 -0.01143 -3.90924 46 -0.01098 -3.66491 47 -0.01049 -3.42059 48 -0.00994 -3.17628 49 -0.00934 -2.93196 50 -0.00868 -2.68765 51 -0.00796 -2.44332 52 -0.00718 -2.19900 53 -0.00633 -1.95466 54 -0.00542 -1.71032 55 -0.00447 -1.46598 56 -0.00350 -1.22163 57 -0.00253 -0.97728 58 -0.00161 -0.73294 59 -0.00081 -0.48861 60 -0.00023 -0.24430 61 0.00000 0.00000 62 -0.00031 0.24432 63 -0.00139 0.48862 64 -0.00343 0.73295 65 -0.00652 0.97731 66 -0.01058 1.22166 67 -0.01543 1.46601 68 -0.02085 1.71036 69 -0.02663 1.95471 70 -0.03260 2.19906 71 -0.03862 2.44340 72 -0.04457 2.68775 73 -0.05032 2.93210 74 -0.05580 3.17644 75 -0.06090 3.42078 76 -0.06556 3.66509 77 -0.06971 3.90937 78 -0.07331 4.15358 79 -0.07635 4.39768 80 -0.07888 4.64162 81 -0.08097 4.88547 82 -0.08271 5.12938 83 -0.08418 5.37344 84 -0.08543 5.61757 85 -0.08650 5.86168 86 -0.08743 6.10574 87 -0.08824 6.34976 88 -0.08897 6.59381 89 -0.08965 6.83793 90 -0.09028 7.08215 91 -0.09089 7.32643 92 -0.09147 7.57076 93 -0.09204 7.81511 94 -0.09259 8.05948 95 -0.09312 8.30385 96 -0.09364 8.54823 97 -0.09414 8.79260 98 -0.09464 9.03698 99 -0.09511 9.28136 100 -0.09558 9.52574 101 -0.09603 9.77012 102 -0.09646 10.01450 103 -0.09689 10.25888 104 -0.09730 10.50326 105 -0.09770 10.74764 106 -0.09809 10.99202 107 -0.09846 11.23640 108 -0.09882 11.48078 109 -0.09917 11.72516 110 -0.09951 11.96954 111 -0.09984 12.21392 112 -0.10016 12.45830 113 -0.10046 12.70268 114 -0.10076 12.94706 115 -0.10104 13.19144 116 -0.10131 13.43582 117 -0.10158 13.68020 118 -0.10183 13.92458 119 -0.10208 14.16896 120 -0.10231 14.41334 121 -0.10253 14.65772 122 -0.10275 14.90210 123 -0.10296 15.14648 124 -0.10315 15.39086 125 -0.10334 15.63524 126 -0.10352 15.87962 127 -0.10369 16.12400 128 -0.10386 16.36838 129 -0.10401 16.61276 130 -0.10416 16.85714 131 -0.10430 17.10152 132 -0.10443 17.34590 133 -0.10456 17.59028 134 -0.10467 17.83466 135 -0.10478 18.07904 136 -0.10489 18.32342 137 -0.10498 18.56780 138 -0.10507 18.81218 139 -0.10515 19.05656 140 -0.10523 19.30094 141 -0.10530 19.54532 142 -0.10536 19.78970 143 -0.10542 20.03409 144 -0.10547 20.27847 145 -0.10551 20.52285 146 -0.10555 20.76724 -------------------------------------------------------------------------- Total number of points: 145 Total number of gradient calculations: 146 Total number of Hessian calculations: 146 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946022 -0.741951 -1.016964 2 6 0 0.949572 0.745849 -1.018093 3 6 0 1.972935 1.416439 -0.197438 4 6 0 2.874554 0.727618 0.527997 5 6 0 2.872762 -0.730674 0.527009 6 6 0 1.968766 -1.416221 -0.198555 7 6 0 0.058864 -1.466599 -1.719045 8 6 0 0.068485 1.473628 -1.724593 9 1 0 1.964897 2.506546 -0.209067 10 1 0 3.629683 1.226043 1.134259 11 1 0 3.627120 -1.231830 1.131968 12 1 0 1.957798 -2.506326 -0.211473 13 1 0 -0.715250 -1.034514 -2.338004 14 1 0 -0.704998 1.044050 -2.346014 15 16 0 -2.127405 0.019863 0.899754 16 8 0 -3.129870 -0.018081 -0.085935 17 8 0 -2.026385 -0.028382 2.300613 18 1 0 0.063153 2.553400 -1.737051 19 1 0 0.048251 -2.546419 -1.729687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487805 0.000000 3 C 2.526820 1.473240 0.000000 4 C 2.875026 2.469065 1.346717 0.000000 5 C 2.469070 2.875086 2.438157 1.458294 0.000000 6 C 1.473240 2.526845 2.832663 2.438109 1.346710 7 C 1.343533 2.485884 3.780325 4.218044 3.674829 8 C 2.485880 1.343547 2.441803 3.674876 4.218131 9 H 3.499076 2.187569 1.090198 2.129630 3.441747 10 H 3.962676 3.470764 2.134123 1.089129 2.184131 11 H 3.470760 3.962731 3.393667 2.184164 1.089122 12 H 2.187584 3.499114 3.922819 3.441751 2.129660 13 H 2.142560 2.771911 4.220845 4.919935 4.601570 14 H 2.771650 2.142405 3.453459 4.601441 4.919784 15 S 3.701368 3.697700 4.468450 5.065443 5.069904 16 O 4.243076 4.253746 5.301782 6.081619 6.075779 17 O 4.511175 4.524331 4.931767 5.266205 5.257427 18 H 3.486736 2.137728 2.703767 4.045726 4.879039 19 H 2.137772 3.486800 4.664379 4.878980 4.045673 6 7 8 9 10 6 C 0.000000 7 C 2.441751 0.000000 8 C 3.780355 2.940248 0.000000 9 H 3.922782 4.658205 2.638203 0.000000 10 H 3.393612 5.304942 4.573452 2.493135 0.000000 11 H 2.134111 4.573383 5.305028 4.305440 2.457876 12 H 1.090237 2.638135 4.658226 5.012877 4.305435 13 H 3.453532 1.081231 2.698387 4.924902 6.003764 14 H 4.220607 2.698135 1.081192 3.719378 5.561914 15 S 4.477414 3.721217 3.717871 4.915283 5.886759 16 O 5.288059 3.864360 3.890999 5.687315 6.980564 17 O 4.912552 4.751251 4.779833 5.353008 5.909744 18 H 4.664357 4.020042 1.079857 2.439992 4.767225 19 H 2.703717 1.079925 4.020101 5.614113 5.938040 11 12 13 14 15 11 H 0.000000 12 H 2.493152 0.000000 13 H 5.561997 3.719349 0.000000 14 H 6.003601 4.924624 2.078605 0.000000 15 S 5.893659 4.930045 3.686323 3.688796 0.000000 16 O 6.972330 5.664935 3.454756 3.480817 1.406399 17 O 5.897130 5.322076 4.924241 4.948467 1.405325 18 H 5.938105 5.614081 3.720240 1.799730 4.262640 19 H 4.767128 2.439867 1.799678 3.720042 4.270041 16 17 18 19 16 O 0.000000 17 O 2.629334 0.000000 18 H 4.419739 5.228241 0.000000 19 H 4.381195 5.185359 5.099846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3919989 0.5611573 0.5322423 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18915 -1.12187 -1.09407 -1.01709 -0.99457 Alpha occ. eigenvalues -- -0.90686 -0.84004 -0.77164 -0.73770 -0.72367 Alpha occ. eigenvalues -- -0.63245 -0.60964 -0.59662 -0.56237 -0.54734 Alpha occ. eigenvalues -- -0.54257 -0.53169 -0.52812 -0.51042 -0.49748 Alpha occ. eigenvalues -- -0.49082 -0.45232 -0.44296 -0.44197 -0.43083 Alpha occ. eigenvalues -- -0.40435 -0.40324 -0.35296 -0.32371 Alpha virt. eigenvalues -- -0.03303 -0.01618 0.01395 0.03370 0.03441 Alpha virt. eigenvalues -- 0.08988 0.11216 0.13547 0.13860 0.14957 Alpha virt. eigenvalues -- 0.16357 0.18505 0.19259 0.19418 0.20744 Alpha virt. eigenvalues -- 0.21043 0.21346 0.21547 0.21860 0.22039 Alpha virt. eigenvalues -- 0.22273 0.22376 0.23575 0.30574 0.31300 Alpha virt. eigenvalues -- 0.31572 0.32825 0.35382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.947190 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.945916 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174831 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132771 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133667 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173681 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368098 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369199 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847656 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851734 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851604 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847557 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835956 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836062 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856583 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576308 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567887 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841748 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.841554 Mulliken charges: 1 1 C 0.052810 2 C 0.054084 3 C -0.174831 4 C -0.132771 5 C -0.133667 6 C -0.173681 7 C -0.368098 8 C -0.369199 9 H 0.152344 10 H 0.148266 11 H 0.148396 12 H 0.152443 13 H 0.164044 14 H 0.163938 15 S 1.143417 16 O -0.576308 17 O -0.567887 18 H 0.158252 19 H 0.158446 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052810 2 C 0.054084 3 C -0.022487 4 C 0.015495 5 C 0.014729 6 C -0.021238 7 C -0.045607 8 C -0.047009 15 S 1.143417 16 O -0.576308 17 O -0.567887 APT charges: 1 1 C 0.052810 2 C 0.054084 3 C -0.174831 4 C -0.132771 5 C -0.133667 6 C -0.173681 7 C -0.368098 8 C -0.369199 9 H 0.152344 10 H 0.148266 11 H 0.148396 12 H 0.152443 13 H 0.164044 14 H 0.163938 15 S 1.143417 16 O -0.576308 17 O -0.567887 18 H 0.158252 19 H 0.158446 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052810 2 C 0.054084 3 C -0.022487 4 C 0.015495 5 C 0.014729 6 C -0.021238 7 C -0.045607 8 C -0.047009 15 S 1.143417 16 O -0.576308 17 O -0.567887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5024 Y= 0.1865 Z= -0.6353 Tot= 2.5885 N-N= 3.203908628282D+02 E-N=-5.693809502249D+02 KE=-3.403060643143D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.666 0.257 70.652 51.673 -0.404 78.346 This type of calculation cannot be archived. GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 12 minutes 37.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 10:20:32 2016.