Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13752. 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 09-Dec-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo _irc_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=150,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=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=150,44=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=150,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.7785 0.14913 -0.76699 C -1.93571 1.1737 -0.49843 C -0.76266 0.99858 0.35239 C -0.48969 -0.33518 0.88074 C -1.42796 -1.40187 0.54144 C -2.51566 -1.17086 -0.23116 H 0.88672 2.04191 1.30083 H -3.66145 0.27929 -1.38893 H -2.1097 2.17186 -0.9013 C 0.12941 2.02187 0.52475 C 0.67833 -0.62061 1.54625 H -1.21513 -2.39378 0.93902 H -3.21977 -1.96608 -0.47651 H 0.90989 -1.62712 1.87117 O 1.76738 1.13223 -0.449 S 2.06542 -0.27968 -0.28939 O 1.8169 -1.38206 -1.15893 H 0.0581 2.9496 -0.02998 H 1.24502 0.12941 2.08549 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 = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.778500 0.149125 -0.766990 2 6 0 -1.935709 1.173700 -0.498430 3 6 0 -0.762661 0.998576 0.352385 4 6 0 -0.489685 -0.335180 0.880737 5 6 0 -1.427959 -1.401874 0.541444 6 6 0 -2.515659 -1.170859 -0.231161 7 1 0 0.886716 2.041910 1.300829 8 1 0 -3.661446 0.279292 -1.388930 9 1 0 -2.109698 2.171864 -0.901304 10 6 0 0.129410 2.021869 0.524745 11 6 0 0.678332 -0.620613 1.546245 12 1 0 -1.215129 -2.393775 0.939018 13 1 0 -3.219771 -1.966080 -0.476511 14 1 0 0.909887 -1.627118 1.871174 15 8 0 1.767375 1.132228 -0.448995 16 16 0 2.065420 -0.279681 -0.289388 17 8 0 1.816898 -1.382063 -1.158932 18 1 0 0.058096 2.949602 -0.029980 19 1 0 1.245023 0.129413 2.085485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353579 0.000000 3 C 2.457270 1.459656 0.000000 4 C 2.861508 2.503958 1.460334 0.000000 5 C 2.437531 2.823602 2.498104 1.460587 0.000000 6 C 1.448639 2.429965 2.849557 2.457488 1.354023 7 H 4.614360 3.457919 2.169916 2.778761 4.218298 8 H 1.087817 2.138019 3.457239 3.948295 3.397223 9 H 2.134668 1.090372 2.182395 3.476404 3.913808 10 C 3.692112 2.455808 1.368440 2.462862 3.761342 11 C 4.230040 3.772727 2.474578 1.374277 2.460987 12 H 3.438158 3.913102 3.472306 2.183456 1.089601 13 H 2.180181 3.392273 3.938736 3.457648 2.136621 14 H 4.870231 4.642954 3.463872 2.146828 2.698970 15 O 4.661823 3.703646 2.657283 3.002631 4.196761 16 S 4.886260 4.262047 3.169204 2.810842 3.762087 17 O 4.859613 4.588055 3.821733 3.252159 3.663437 18 H 4.053657 2.710818 2.150895 3.452428 4.633598 19 H 4.932113 4.228972 2.791035 2.162516 3.445829 6 7 8 9 10 6 C 0.000000 7 H 4.923925 0.000000 8 H 2.180870 5.570225 0.000000 9 H 3.433321 3.720857 2.495502 0.000000 10 C 4.214415 1.084537 4.590132 2.658894 0.000000 11 C 3.696420 2.681918 5.315896 4.643440 2.885739 12 H 2.134531 4.921784 4.306866 5.003209 4.634363 13 H 1.090113 6.007175 2.463591 4.305263 5.303137 14 H 4.045040 3.713165 5.929567 5.588988 3.967004 15 O 4.867858 2.159853 5.575220 4.039446 2.102988 16 S 4.667320 3.050888 5.858194 4.880177 3.115779 17 O 4.435811 4.317320 5.729333 5.302351 4.155615 18 H 4.862395 1.811510 4.776222 2.462400 1.083279 19 H 4.604377 2.098026 6.013939 4.934234 2.694790 11 12 13 14 15 11 C 0.000000 12 H 2.664211 0.000000 13 H 4.593150 2.491031 0.000000 14 H 1.082704 2.443843 4.762415 0.000000 15 O 2.870444 4.822303 5.871277 3.705733 0.000000 16 S 2.325897 4.091501 5.550874 2.796224 1.451824 17 O 3.032181 3.823368 5.116132 3.172422 2.613068 18 H 3.951660 5.577790 5.925178 5.028549 2.529833 19 H 1.083724 3.705835 5.557814 1.801013 2.775262 16 17 18 19 16 S 0.000000 17 O 1.425874 0.000000 18 H 3.811156 4.809495 0.000000 19 H 2.545669 3.624616 3.719873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574812 0.8107713 0.6889017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631765631 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540825038627E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.209052 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.079281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141900 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.808452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243018 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058295 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.848861 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856481 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101517 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.529612 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838217 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826409 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645446 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808463 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621896 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826672 Mulliken charges: 1 1 C -0.209052 2 C -0.079281 3 C -0.141900 4 C 0.191548 5 C -0.243018 6 C -0.058295 7 H 0.151139 8 H 0.153603 9 H 0.143519 10 C -0.101517 11 C -0.529612 12 H 0.161783 13 H 0.142547 14 H 0.173591 15 O -0.645446 16 S 1.191537 17 O -0.621896 18 H 0.147420 19 H 0.173328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055449 2 C 0.064238 3 C -0.141900 4 C 0.191548 5 C -0.081235 6 C 0.084252 10 C 0.197042 11 C -0.182693 15 O -0.645446 16 S 1.191537 17 O -0.621896 APT charges: 1 1 C -0.209052 2 C -0.079281 3 C -0.141900 4 C 0.191548 5 C -0.243018 6 C -0.058295 7 H 0.151139 8 H 0.153603 9 H 0.143519 10 C -0.101517 11 C -0.529612 12 H 0.161783 13 H 0.142547 14 H 0.173591 15 O -0.645446 16 S 1.191537 17 O -0.621896 18 H 0.147420 19 H 0.173328 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055449 2 C 0.064238 3 C -0.141900 4 C 0.191548 5 C -0.081235 6 C 0.084252 10 C 0.197042 11 C -0.182693 15 O -0.645446 16 S 1.191537 17 O -0.621896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3977 Z= 2.4959 Tot= 2.8932 N-N= 3.410631765631D+02 E-N=-6.107064681534D+02 KE=-3.438854123341D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.472 5.280 124.265 19.028 1.583 50.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000098 -0.000001742 -0.000000080 2 6 0.000001180 0.000000023 0.000000588 3 6 -0.000004320 -0.000002962 0.000002025 4 6 -0.000005530 0.000001232 -0.000005749 5 6 0.000001921 -0.000000035 0.000000800 6 6 -0.000001678 0.000001339 -0.000001155 7 1 0.000000014 0.000000640 0.000001719 8 1 -0.000000965 0.000000184 0.000001028 9 1 0.000000083 -0.000000031 0.000000174 10 6 0.000003187 0.000004740 -0.000001221 11 6 0.000001806 -0.000000803 0.000003909 12 1 0.000000010 0.000000287 0.000000207 13 1 0.000000543 -0.000000021 -0.000000694 14 1 0.000000796 -0.000000763 -0.000001093 15 8 -0.000003969 0.000003441 0.000002054 16 16 0.000006245 -0.000005013 -0.000001226 17 8 -0.000001051 -0.000000376 0.000001177 18 1 0.000000504 -0.000000751 -0.000001463 19 1 0.000001125 0.000000610 -0.000001000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000002214 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 0.2658 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819791 0.158253 -0.745949 2 6 0 -1.974523 1.182731 -0.477702 3 6 0 -0.802465 1.003941 0.370007 4 6 0 -0.531101 -0.325695 0.897376 5 6 0 -1.468783 -1.391520 0.562303 6 6 0 -2.557646 -1.160278 -0.210902 7 1 0 0.842648 2.051318 1.328459 8 1 0 -3.703038 0.290523 -1.366900 9 1 0 -2.148551 2.180977 -0.880190 10 6 0 0.104839 2.022269 0.533013 11 6 0 0.648358 -0.611704 1.552446 12 1 0 -1.256648 -2.383443 0.959979 13 1 0 -3.261486 -1.956121 -0.455238 14 1 0 0.876498 -1.619002 1.878102 15 8 0 1.710008 1.146708 -0.421321 16 16 0 2.019287 -0.269654 -0.262585 17 8 0 1.773564 -1.370123 -1.137991 18 1 0 0.039811 2.945285 -0.031059 19 1 0 1.201885 0.136527 2.108480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354987 0.000000 3 C 2.455637 1.457497 0.000000 4 C 2.858815 2.499931 1.455915 0.000000 5 C 2.436912 2.822083 2.493831 1.458596 0.000000 6 C 1.446899 2.429177 2.846394 2.455951 1.355338 7 H 4.615228 3.457328 2.173022 2.779067 4.216971 8 H 1.087750 2.138801 3.455305 3.945611 3.397497 9 H 2.135415 1.090311 2.181823 3.472648 3.912237 10 C 3.696452 2.459698 1.373594 2.459697 3.759135 11 C 4.231254 3.771075 2.472521 1.379145 2.463896 12 H 3.437124 3.911505 3.468245 2.182812 1.089523 13 H 2.179492 3.392516 3.935706 3.455844 2.137276 14 H 4.868967 4.639811 3.460217 2.148442 2.698781 15 O 4.647742 3.685139 2.638011 2.988227 4.185072 16 S 4.881948 4.255140 3.159826 2.802343 3.755749 17 O 4.856804 4.582707 3.813944 3.247312 3.661185 18 H 4.056592 2.713601 2.153857 3.447788 4.629882 19 H 4.931746 4.227582 2.791436 2.164178 3.443553 6 7 8 9 10 6 C 0.000000 7 H 4.924021 0.000000 8 H 2.180155 5.570334 0.000000 9 H 3.432096 3.720513 2.495422 0.000000 10 C 4.215547 1.085330 4.594403 2.664601 0.000000 11 C 3.699837 2.679479 5.317071 4.641065 2.876190 12 H 2.135343 4.920359 4.306887 5.001564 4.631009 13 H 1.090164 6.007084 2.464447 4.305204 5.304372 14 H 4.045703 3.711402 5.928615 5.585601 3.957723 15 O 4.855855 2.152292 5.561316 4.021039 2.062506 16 S 4.663067 3.050051 5.854768 4.874207 3.090469 17 O 4.434288 4.319287 5.727418 5.297146 4.133428 18 H 4.861561 1.814391 4.779242 2.468627 1.083682 19 H 4.603837 2.098549 6.013339 4.933289 2.691027 11 12 13 14 15 11 C 0.000000 12 H 2.668169 0.000000 13 H 4.596209 2.490947 0.000000 14 H 1.082936 2.444920 4.762462 0.000000 15 O 2.848661 4.813627 5.860414 3.692050 0.000000 16 S 2.300170 4.085893 5.546877 2.776553 1.458400 17 O 3.013262 3.822367 5.114810 3.156500 2.617650 18 H 3.940811 5.572998 5.924717 5.017735 2.485306 19 H 1.084166 3.703201 5.556394 1.800232 2.771019 16 17 18 19 16 S 0.000000 17 O 1.427497 0.000000 18 H 3.782560 4.780581 0.000000 19 H 2.540684 3.624415 3.717145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662956 0.8141359 0.6910053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4289681569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.078131 0.017443 0.037565 Rot= 1.000000 0.000027 -0.000017 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557953288677E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.55D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.96D-09 Max=4.97D-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 -0.000026134 -0.000192053 0.000126217 2 6 0.000408738 0.000043484 0.000199717 3 6 -0.000163360 -0.000775584 -0.000283886 4 6 -0.000356696 0.000148516 -0.000568989 5 6 0.000202926 0.000172552 0.000190466 6 6 -0.000149046 0.000237077 -0.000062840 7 1 -0.000187441 0.000064476 0.000008525 8 1 0.000002310 0.000014609 0.000014828 9 1 0.000023044 -0.000003780 0.000007417 10 6 0.002409349 -0.000864762 -0.001282129 11 6 0.001600061 0.000012421 -0.001413353 12 1 0.000002019 0.000008531 0.000005184 13 1 0.000002166 0.000005519 0.000006920 14 1 0.000041421 -0.000009276 -0.000073934 15 8 -0.002414535 0.001278589 0.001138717 16 16 -0.001194195 -0.000231721 0.001939527 17 8 -0.000262078 0.000300742 0.000126043 18 1 0.000157442 -0.000120734 -0.000120692 19 1 -0.000095990 -0.000088604 0.000042262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002414535 RMS 0.000709423 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 = 0.000003061 at pt 43 Maximum DWI gradient std dev = 0.071881207 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819760 0.157629 -0.744956 2 6 0 -1.972049 1.182538 -0.476435 3 6 0 -0.801659 0.999537 0.367845 4 6 0 -0.531933 -0.325109 0.893823 5 6 0 -1.468028 -1.390235 0.563336 6 6 0 -2.558297 -1.158919 -0.210960 7 1 0 0.837598 2.053332 1.337785 8 1 0 -3.702909 0.292191 -1.365434 9 1 0 -2.146320 2.180686 -0.878845 10 6 0 0.122830 2.013130 0.521264 11 6 0 0.660060 -0.611493 1.539044 12 1 0 -1.256423 -2.382298 0.960684 13 1 0 -3.261307 -1.955812 -0.454494 14 1 0 0.882670 -1.619405 1.867481 15 8 0 1.694357 1.153324 -0.413435 16 16 0 2.015212 -0.269483 -0.256198 17 8 0 1.771828 -1.368229 -1.137255 18 1 0 0.060576 2.932576 -0.049695 19 1 0 1.198139 0.134312 2.113685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356892 0.000000 3 C 2.453542 1.454686 0.000000 4 C 2.855308 2.494903 1.450548 0.000000 5 C 2.436122 2.820340 2.488629 1.456018 0.000000 6 C 1.444581 2.428288 2.842486 2.453963 1.357103 7 H 4.616034 3.455980 2.176794 2.780234 4.215903 8 H 1.087682 2.139839 3.452802 3.942130 3.397853 9 H 2.136400 1.090231 2.181161 3.468084 3.910427 10 C 3.702031 2.464509 1.380430 2.456599 3.757059 11 C 4.232890 3.769443 2.470576 1.385343 2.467226 12 H 3.435762 3.909665 3.463390 2.182059 1.089427 13 H 2.178524 3.392920 3.931946 3.453496 2.138155 14 H 4.867305 4.636188 3.456114 2.150421 2.697979 15 O 4.634497 3.667063 2.619951 2.975072 4.174261 16 S 4.878346 4.249131 3.151920 2.795279 3.749757 17 O 4.854361 4.578177 3.807161 3.243561 3.659120 18 H 4.059563 2.715935 2.157412 3.442935 4.625919 19 H 4.931115 4.225825 2.792090 2.166168 3.440389 6 7 8 9 10 6 C 0.000000 7 H 4.924355 0.000000 8 H 2.179144 5.570028 0.000000 9 H 3.430562 3.719333 2.495225 0.000000 10 C 4.217403 1.085918 4.599732 2.671595 0.000000 11 C 3.704054 2.678304 5.318659 4.638774 2.865858 12 H 2.136418 4.919547 4.306856 4.999661 4.627658 13 H 1.090216 6.007206 2.465430 4.305100 5.306316 14 H 4.046259 3.711011 5.927349 5.581915 3.947780 15 O 4.844846 2.147282 5.547822 4.002859 2.020551 16 S 4.659412 3.053363 5.851733 4.869227 3.065270 17 O 4.433036 4.325007 5.725539 5.292774 4.111383 18 H 4.860538 1.817123 4.781905 2.474514 1.084089 19 H 4.602960 2.101106 6.012443 4.932372 2.687388 11 12 13 14 15 11 C 0.000000 12 H 2.672669 0.000000 13 H 4.599838 2.490819 0.000000 14 H 1.083195 2.445404 4.762066 0.000000 15 O 2.827813 4.805822 5.850386 3.680956 0.000000 16 S 2.275148 4.080242 5.542984 2.759519 1.466988 17 O 2.995205 3.820993 5.113107 3.143585 2.624528 18 H 3.929872 5.568055 5.924112 5.007187 2.442802 19 H 1.084420 3.699677 5.554352 1.798794 2.769649 16 17 18 19 16 S 0.000000 17 O 1.429244 0.000000 18 H 3.757184 4.754797 0.000000 19 H 2.539095 3.627032 3.715447 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6745494 0.8172441 0.6928968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7622029853 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000219 -0.000118 -0.000109 Rot= 1.000000 0.000021 -0.000001 0.000034 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) = -0.620331355822E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.73D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.78D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045221 -0.000357682 0.000292467 2 6 0.000832077 0.000042777 0.000468479 3 6 -0.000143351 -0.001573850 -0.000675203 4 6 -0.000606022 0.000240435 -0.001197838 5 6 0.000358750 0.000408292 0.000396319 6 6 -0.000291870 0.000484731 -0.000111723 7 1 -0.000306536 0.000101377 0.000106004 8 1 0.000005633 0.000036313 0.000029751 9 1 0.000051573 -0.000007593 0.000027474 10 6 0.005650594 -0.002420615 -0.003251609 11 6 0.003639408 0.000087765 -0.003614719 12 1 0.000005798 0.000023761 0.000013577 13 1 0.000007001 0.000008649 0.000014630 14 1 0.000121197 -0.000008318 -0.000213676 15 8 -0.005977106 0.002998148 0.002955357 16 16 -0.002923401 -0.000324929 0.004743296 17 8 -0.000643934 0.000668376 0.000281811 18 1 0.000435962 -0.000272825 -0.000374060 19 1 -0.000170552 -0.000134814 0.000109661 ------------------------------------------------------------------- Cartesian Forces: Max 0.005977106 RMS 0.001714720 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 = 0.000004391 at pt 68 Maximum DWI gradient std dev = 0.039710915 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53132 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819830 0.156700 -0.743986 2 6 0 -1.969620 1.182453 -0.474907 3 6 0 -0.801441 0.994819 0.365690 4 6 0 -0.533369 -0.324402 0.890109 5 6 0 -1.467182 -1.388861 0.564497 6 6 0 -2.559095 -1.157460 -0.211199 7 1 0 0.830861 2.056694 1.347711 8 1 0 -3.702625 0.293706 -1.364330 9 1 0 -2.144272 2.180341 -0.877550 10 6 0 0.141450 2.004072 0.509567 11 6 0 0.671860 -0.611092 1.526099 12 1 0 -1.256113 -2.381180 0.961205 13 1 0 -3.260969 -1.955651 -0.453979 14 1 0 0.887676 -1.619523 1.858396 15 8 0 1.678857 1.160967 -0.405589 16 16 0 2.011474 -0.269717 -0.250064 17 8 0 1.770140 -1.366738 -1.136653 18 1 0 0.079297 2.920990 -0.066413 19 1 0 1.193171 0.131827 2.120054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359202 0.000000 3 C 2.451065 1.451362 0.000000 4 C 2.851250 2.489317 1.444722 0.000000 5 C 2.435270 2.818592 2.482874 1.452964 0.000000 6 C 1.441826 2.427389 2.838037 2.451618 1.359236 7 H 4.616570 3.453828 2.180907 2.782111 4.215006 8 H 1.087623 2.141086 3.449840 3.938113 3.398324 9 H 2.137603 1.090140 2.180436 3.463144 3.908600 10 C 3.708552 2.469993 1.388645 2.453973 3.755357 11 C 4.234937 3.768056 2.469031 1.392570 2.470851 12 H 3.434198 3.907812 3.458140 2.181227 1.089323 13 H 2.177323 3.393482 3.927647 3.450703 2.139209 14 H 4.865486 4.632441 3.451967 2.152739 2.696801 15 O 4.621824 3.649199 2.602760 2.962954 4.164163 16 S 4.875171 4.243638 3.144948 2.789124 3.743934 17 O 4.852100 4.574067 3.800923 3.240429 3.657137 18 H 4.062677 2.717984 2.161607 3.438439 4.622170 19 H 4.930265 4.223847 2.793031 2.168374 3.436528 6 7 8 9 10 6 C 0.000000 7 H 4.924712 0.000000 8 H 2.177901 5.569182 0.000000 9 H 3.428852 3.717323 2.494958 0.000000 10 C 4.219921 1.086528 4.605839 2.679494 0.000000 11 C 3.708881 2.678466 5.320654 4.636833 2.855478 12 H 2.137705 4.919306 4.306802 4.997732 4.624672 13 H 1.090265 6.007335 2.466456 4.304981 5.308887 14 H 4.046845 3.711953 5.925982 5.578268 3.937846 15 O 4.834577 2.143709 5.534589 3.984744 1.977867 16 S 4.656146 3.059235 5.848928 4.864848 3.040418 17 O 4.431990 4.332920 5.723640 5.288811 4.089624 18 H 4.859612 1.819782 4.784364 2.480073 1.084599 19 H 4.601793 2.105444 6.011318 4.931588 2.684229 11 12 13 14 15 11 C 0.000000 12 H 2.677574 0.000000 13 H 4.603879 2.490636 0.000000 14 H 1.083481 2.445589 4.761440 0.000000 15 O 2.808141 4.798852 5.841022 3.671883 0.000000 16 S 2.250746 4.074626 5.539189 2.744176 1.477050 17 O 2.977829 3.819464 5.111255 3.132565 2.632884 18 H 3.919544 5.563481 5.923615 4.997462 2.402356 19 H 1.084654 3.695555 5.551808 1.796947 2.770179 16 17 18 19 16 S 0.000000 17 O 1.430991 0.000000 18 H 3.734654 4.731698 0.000000 19 H 2.539354 3.631078 3.714940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822674 0.8201727 0.6946272 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0696150336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000157 -0.000094 -0.000061 Rot= 1.000000 0.000016 0.000008 0.000027 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) = -0.746331173070E-02 A.U. after 16 cycles NFock= 15 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=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.42D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.56D-09 Max=7.82D-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 -0.000097020 -0.000663882 0.000511368 2 6 0.001368660 0.000058174 0.000916693 3 6 -0.000247823 -0.002678331 -0.001197281 4 6 -0.001080325 0.000371093 -0.002072303 5 6 0.000576690 0.000759293 0.000705315 6 6 -0.000528499 0.000841476 -0.000224987 7 1 -0.000487181 0.000189158 0.000278392 8 1 0.000013943 0.000062257 0.000040393 9 1 0.000086927 -0.000015550 0.000053555 10 6 0.010215929 -0.004573062 -0.005965954 11 6 0.006367597 0.000263352 -0.006499227 12 1 0.000014004 0.000045046 0.000019305 13 1 0.000019474 0.000007970 0.000017335 14 1 0.000196647 -0.000001920 -0.000363971 15 8 -0.010785927 0.005804794 0.005433226 16 16 -0.004944068 -0.000775753 0.008344946 17 8 -0.001155448 0.000963355 0.000421586 18 1 0.000759228 -0.000468056 -0.000661267 19 1 -0.000292809 -0.000189414 0.000242877 ------------------------------------------------------------------- Cartesian Forces: Max 0.010785927 RMS 0.003085047 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 = 0.000004738 at pt 68 Maximum DWI gradient std dev = 0.017416655 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.79699 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819994 0.155498 -0.743026 2 6 0 -1.967228 1.182489 -0.473154 3 6 0 -0.801739 0.989921 0.363491 4 6 0 -0.535306 -0.323698 0.886289 5 6 0 -1.466249 -1.387428 0.565773 6 6 0 -2.560039 -1.155917 -0.211596 7 1 0 0.822709 2.061170 1.357743 8 1 0 -3.702221 0.295095 -1.363530 9 1 0 -2.142389 2.179966 -0.876322 10 6 0 0.160596 1.995114 0.497929 11 6 0 0.683651 -0.610561 1.513651 12 1 0 -1.255765 -2.380122 0.961566 13 1 0 -3.260491 -1.955620 -0.453677 14 1 0 0.891812 -1.619456 1.850490 15 8 0 1.663490 1.169501 -0.397786 16 16 0 2.008064 -0.270305 -0.244172 17 8 0 1.768487 -1.365571 -1.136145 18 1 0 0.096204 2.910479 -0.081409 19 1 0 1.187330 0.129102 2.127069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361892 0.000000 3 C 2.448264 1.447558 0.000000 4 C 2.846769 2.483362 1.438715 0.000000 5 C 2.434379 2.816882 2.476748 1.449450 0.000000 6 C 1.438681 2.426516 2.833190 2.448976 1.361719 7 H 4.616719 3.450798 2.185163 2.784613 4.214186 8 H 1.087583 2.142531 3.446474 3.933693 3.398921 9 H 2.139015 1.090039 2.179606 3.458011 3.906802 10 C 3.715921 2.476085 1.398061 2.451937 3.754040 11 C 4.237330 3.766906 2.467953 1.400618 2.474685 12 H 3.432465 3.905995 3.452684 2.180277 1.089219 13 H 2.175909 3.394206 3.922938 3.447508 2.140427 14 H 4.863568 4.628642 3.447916 2.155305 2.695326 15 O 4.609666 3.631523 2.586338 2.951812 4.154708 16 S 4.872403 4.238631 3.138856 2.783797 3.738291 17 O 4.849985 4.570310 3.795170 3.237777 3.655204 18 H 4.065940 2.719774 2.166283 3.434407 4.618670 19 H 4.929177 4.221613 2.794210 2.170723 3.432053 6 7 8 9 10 6 C 0.000000 7 H 4.924983 0.000000 8 H 2.176457 5.567705 0.000000 9 H 3.427011 3.714426 2.494632 0.000000 10 C 4.223065 1.087215 4.612640 2.688210 0.000000 11 C 3.714218 2.679886 5.322993 4.635246 2.845140 12 H 2.139186 4.919561 4.306739 4.995831 4.622092 13 H 1.090303 6.007359 2.467523 4.304863 5.312033 14 H 4.047511 3.714105 5.924573 5.574718 3.928004 15 O 4.824980 2.140997 5.521603 3.966705 1.934589 16 S 4.653271 3.067079 5.846366 4.861039 3.015954 17 O 4.431127 4.342410 5.721727 5.285195 4.068134 18 H 4.858823 1.822167 4.786659 2.485324 1.085206 19 H 4.600370 2.111326 6.009953 4.930864 2.681470 11 12 13 14 15 11 C 0.000000 12 H 2.682812 0.000000 13 H 4.608234 2.490390 0.000000 14 H 1.083818 2.445585 4.760653 0.000000 15 O 2.789677 4.792673 5.832246 3.664493 0.000000 16 S 2.227058 4.069117 5.535508 2.730171 1.488412 17 O 2.961136 3.817827 5.109261 3.122980 2.642496 18 H 3.909863 5.559324 5.923252 4.988540 2.363786 19 H 1.084931 3.690978 5.548822 1.794793 2.772013 16 17 18 19 16 S 0.000000 17 O 1.432696 0.000000 18 H 3.714713 4.711009 0.000000 19 H 2.540850 3.635981 3.715372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894667 0.8229323 0.6962024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3543428973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954868784521E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.27D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.69D-09 Max=9.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190075 -0.001135408 0.000786389 2 6 0.002007134 0.000126796 0.001546050 3 6 -0.000520609 -0.004031580 -0.001890362 4 6 -0.001801033 0.000461477 -0.003167054 5 6 0.000866504 0.001200955 0.001129286 6 6 -0.000877709 0.001313223 -0.000410623 7 1 -0.000749728 0.000339772 0.000496796 8 1 0.000028987 0.000091119 0.000043698 9 1 0.000126723 -0.000026865 0.000081216 10 6 0.016045913 -0.007232160 -0.009338188 11 6 0.009686733 0.000505113 -0.009879072 12 1 0.000024425 0.000068223 0.000020530 13 1 0.000039322 0.000002922 0.000014697 14 1 0.000263148 0.000007584 -0.000513692 15 8 -0.016699241 0.009816658 0.008461998 16 16 -0.007091252 -0.001733819 0.012596937 17 8 -0.001785423 0.001164666 0.000541645 18 1 0.001091053 -0.000676700 -0.000949764 19 1 -0.000464873 -0.000261977 0.000429514 ------------------------------------------------------------------- Cartesian Forces: Max 0.016699241 RMS 0.004784340 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 = 0.000003862 at pt 69 Maximum DWI gradient std dev = 0.009326005 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 1.06269 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820232 0.154087 -0.742065 2 6 0 -1.964874 1.182645 -0.471224 3 6 0 -0.802395 0.985022 0.361188 4 6 0 -0.537562 -0.323140 0.882434 5 6 0 -1.465248 -1.385971 0.567148 6 6 0 -2.561113 -1.154314 -0.212106 7 1 0 0.813404 2.066523 1.367411 8 1 0 -3.701717 0.296392 -1.362984 9 1 0 -2.140636 2.179577 -0.875181 10 6 0 0.180140 1.986206 0.486332 11 6 0 0.695325 -0.609960 1.501662 12 1 0 -1.255421 -2.379152 0.961795 13 1 0 -3.259903 -1.955690 -0.453539 14 1 0 0.895371 -1.619304 1.843380 15 8 0 1.648216 1.178805 -0.390031 16 16 0 2.004932 -0.271189 -0.238466 17 8 0 1.766849 -1.364645 -1.135704 18 1 0 0.111537 2.900922 -0.094883 19 1 0 1.180955 0.126152 2.134277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364890 0.000000 3 C 2.445258 1.443372 0.000000 4 C 2.842064 2.477297 1.432872 0.000000 5 C 2.433475 2.815250 2.470506 1.445550 0.000000 6 C 1.435239 2.425700 2.828164 2.446145 1.364486 7 H 4.616342 3.446831 2.189277 2.787616 4.213359 8 H 1.087569 2.144132 3.442825 3.929071 3.399639 9 H 2.140603 1.089929 2.178637 3.452919 3.905073 10 C 3.723957 2.482682 1.408334 2.450525 3.753054 11 C 4.239955 3.765949 2.467349 1.409155 2.478626 12 H 3.430608 3.904263 3.447263 2.179175 1.089120 13 H 2.174331 3.395079 3.918024 3.444007 2.141768 14 H 4.861600 4.624859 3.444099 2.157952 2.693648 15 O 4.597935 3.614004 2.570481 2.941536 4.145832 16 S 4.869978 4.234049 3.133486 2.779100 3.732815 17 O 4.847970 4.566834 3.789806 3.235417 3.653301 18 H 4.069302 2.721322 2.171162 3.430898 4.615408 19 H 4.927842 4.219130 2.795564 2.173080 3.427069 6 7 8 9 10 6 C 0.000000 7 H 4.925041 0.000000 8 H 2.174866 5.565495 0.000000 9 H 3.425098 3.710572 2.494256 0.000000 10 C 4.226719 1.088014 4.619984 2.697612 0.000000 11 C 3.719907 2.682448 5.325565 4.633958 2.834852 12 H 2.140819 4.920222 4.306681 4.994006 4.619875 13 H 1.090322 6.007153 2.468636 4.304762 5.315618 14 H 4.048275 3.717336 5.923165 5.571303 3.918270 15 O 4.815968 2.138588 5.508817 3.948710 1.890808 16 S 4.650740 3.076277 5.844017 4.857715 2.991827 17 O 4.430409 4.352879 5.719782 5.281838 4.046832 18 H 4.858162 1.824046 4.788795 2.490278 1.085920 19 H 4.598715 2.118541 6.008352 4.930148 2.679021 11 12 13 14 15 11 C 0.000000 12 H 2.688290 0.000000 13 H 4.612768 2.490068 0.000000 14 H 1.084236 2.445499 4.759758 0.000000 15 O 2.772396 4.787233 5.823978 3.658458 0.000000 16 S 2.204060 4.063747 5.531934 2.717099 1.500900 17 O 2.945066 3.816129 5.107144 3.114365 2.653157 18 H 3.900776 5.555567 5.923000 4.980332 2.326839 19 H 1.085311 3.686080 5.545456 1.792428 2.774625 16 17 18 19 16 S 0.000000 17 O 1.434352 0.000000 18 H 3.697006 4.692380 0.000000 19 H 2.542976 3.641225 3.716471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6961983 0.8255517 0.6976411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6213308745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000067 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 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) = -0.125987441967E-01 A.U. after 17 cycles NFock= 16 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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.09D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.52D-07 Max=7.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.94D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.98D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000315934 -0.001714989 0.001102528 2 6 0.002681904 0.000265340 0.002292823 3 6 -0.000878891 -0.005396620 -0.002761279 4 6 -0.002622725 0.000382554 -0.004348738 5 6 0.001197351 0.001667726 0.001633934 6 6 -0.001316963 0.001846472 -0.000636796 7 1 -0.001068220 0.000534668 0.000704415 8 1 0.000049796 0.000121364 0.000039735 9 1 0.000166715 -0.000038741 0.000106689 10 6 0.022597059 -0.010193299 -0.013077710 11 6 0.013216434 0.000757898 -0.013408838 12 1 0.000032468 0.000088226 0.000017846 13 1 0.000063941 -0.000006165 0.000007716 14 1 0.000328666 0.000014941 -0.000664958 15 8 -0.023203530 0.014697172 0.011762016 16 16 -0.009175938 -0.003113180 0.017160900 17 8 -0.002493726 0.001308935 0.000657581 18 1 0.001397857 -0.000872434 -0.001209036 19 1 -0.000656262 -0.000349865 0.000621173 ------------------------------------------------------------------- Cartesian Forces: Max 0.023203530 RMS 0.006662857 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 = 0.000001573 at pt 71 Maximum DWI gradient std dev = 0.005947871 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.32840 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820523 0.152546 -0.741090 2 6 0 -1.962572 1.182910 -0.469173 3 6 0 -0.803208 0.980307 0.358724 4 6 0 -0.539918 -0.322856 0.878616 5 6 0 -1.464217 -1.384528 0.568595 6 6 0 -2.562291 -1.152686 -0.212675 7 1 0 0.803256 2.072482 1.376284 8 1 0 -3.701131 0.297638 -1.362634 9 1 0 -2.138980 2.179197 -0.874123 10 6 0 0.199949 1.977243 0.474729 11 6 0 0.706785 -0.609336 1.490032 12 1 0 -1.255124 -2.378286 0.961933 13 1 0 -3.259236 -1.955838 -0.453514 14 1 0 0.898668 -1.619155 1.836659 15 8 0 1.632982 1.188738 -0.382313 16 16 0 2.002009 -0.272296 -0.232869 17 8 0 1.765201 -1.363864 -1.135299 18 1 0 0.125598 2.892124 -0.107099 19 1 0 1.174399 0.123005 2.141234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368089 0.000000 3 C 2.442199 1.438953 0.000000 4 C 2.837360 2.471398 1.427530 0.000000 5 C 2.432579 2.813726 2.464431 1.441384 0.000000 6 C 1.431621 2.424966 2.823213 2.443262 1.367444 7 H 4.615322 3.441926 2.192944 2.790955 4.212447 8 H 1.087584 2.145825 3.439050 3.924472 3.400458 9 H 2.142315 1.089813 2.177507 3.448095 3.903444 10 C 3.732424 2.489662 1.419036 2.449691 3.752301 11 C 4.242672 3.765115 2.467165 1.417804 2.482582 12 H 3.428684 3.902648 3.442127 2.177901 1.089031 13 H 2.172660 3.396074 3.913151 3.440333 2.143174 14 H 4.859639 4.621160 3.440622 2.160502 2.691888 15 O 4.586515 3.596608 2.554917 2.931953 4.137458 16 S 4.867812 4.229819 3.128617 2.774770 3.727483 17 O 4.846005 4.563560 3.784702 3.233130 3.651414 18 H 4.072697 2.722676 2.175940 3.427921 4.612356 19 H 4.926263 4.216422 2.797006 2.175288 3.421716 6 7 8 9 10 6 C 0.000000 7 H 4.924775 0.000000 8 H 2.173200 5.562485 0.000000 9 H 3.423178 3.705735 2.493837 0.000000 10 C 4.230716 1.088968 4.627678 2.707541 0.000000 11 C 3.725761 2.685962 5.328229 4.632874 2.824556 12 H 2.142542 4.921173 4.306638 4.992289 4.617926 13 H 1.090315 6.006609 2.469802 4.304695 5.319466 14 H 4.049148 3.721455 5.921800 5.568045 3.908599 15 O 4.807427 2.135910 5.496167 3.930723 1.846576 16 S 4.648477 3.086157 5.841833 4.854773 2.967919 17 O 4.429788 4.363698 5.717784 5.278648 4.025568 18 H 4.857611 1.825229 4.790781 2.494976 1.086765 19 H 4.596861 2.126818 6.006528 4.929380 2.676750 11 12 13 14 15 11 C 0.000000 12 H 2.693911 0.000000 13 H 4.617332 2.489662 0.000000 14 H 1.084760 2.445454 4.758824 0.000000 15 O 2.756190 4.782448 5.816117 3.653398 0.000000 16 S 2.181648 4.058529 5.528444 2.704503 1.514310 17 O 2.929491 3.814419 5.104922 3.106218 2.664628 18 H 3.892149 5.552157 5.922823 4.972673 2.291173 19 H 1.085841 3.681004 5.541789 1.789948 2.777476 16 17 18 19 16 S 0.000000 17 O 1.435959 0.000000 18 H 3.681072 4.675353 0.000000 19 H 2.545106 3.646299 3.717930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025601 0.8280708 0.6989710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8772781147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166452437737E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.80D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.61D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=5.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450309 -0.002273863 0.001430496 2 6 0.003284255 0.000459897 0.003039616 3 6 -0.001125751 -0.006455459 -0.003760137 4 6 -0.003279225 0.000036503 -0.005422710 5 6 0.001497011 0.002068106 0.002143860 6 6 -0.001780864 0.002343290 -0.000838661 7 1 -0.001388853 0.000733713 0.000834530 8 1 0.000073543 0.000151213 0.000031283 9 1 0.000201734 -0.000047459 0.000127571 10 6 0.028963945 -0.013181638 -0.016747320 11 6 0.016421404 0.000963970 -0.016694731 12 1 0.000033079 0.000100390 0.000013730 13 1 0.000088566 -0.000017743 -0.000001044 14 1 0.000403803 0.000015602 -0.000822556 15 8 -0.029511331 0.019762286 0.014927097 16 16 -0.011036119 -0.004643882 0.021606800 17 8 -0.003220539 0.001462698 0.000787010 18 1 0.001647843 -0.001034342 -0.001413367 19 1 -0.000822194 -0.000443281 0.000758531 ------------------------------------------------------------------- Cartesian Forces: Max 0.029511331 RMS 0.008488169 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 = 0.000003297 at pt 27 Maximum DWI gradient std dev = 0.004625394 at pt 12 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59412 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820845 0.150962 -0.740090 2 6 0 -1.960343 1.183267 -0.467048 3 6 0 -0.803975 0.975920 0.356057 4 6 0 -0.542169 -0.322926 0.874881 5 6 0 -1.463198 -1.383133 0.570089 6 6 0 -2.563543 -1.151071 -0.213251 7 1 0 0.792587 2.078774 1.384011 8 1 0 -3.700481 0.298870 -1.362418 9 1 0 -2.137400 2.178847 -0.873125 10 6 0 0.219893 1.968119 0.463071 11 6 0 0.717966 -0.608724 1.478633 12 1 0 -1.254916 -2.377533 0.962020 13 1 0 -3.258521 -1.956042 -0.453558 14 1 0 0.901981 -1.619069 1.829964 15 8 0 1.617746 1.199157 -0.374619 16 16 0 1.999219 -0.273556 -0.227297 17 8 0 1.763519 -1.363135 -1.134898 18 1 0 0.138662 2.883891 -0.118323 19 1 0 1.167967 0.119690 2.147575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371374 0.000000 3 C 2.439233 1.434462 0.000000 4 C 2.832854 2.465889 1.422927 0.000000 5 C 2.431711 2.812332 2.458763 1.437091 0.000000 6 C 1.427954 2.424334 2.818560 2.440453 1.370487 7 H 4.613583 3.436128 2.195902 2.794450 4.211393 8 H 1.087625 2.147539 3.435302 3.920086 3.401345 9 H 2.144088 1.089692 2.176222 3.443713 3.901937 10 C 3.741088 2.496907 1.429761 2.449329 3.751684 11 C 4.245354 3.764339 2.467302 1.426232 2.486491 12 H 3.426747 3.901174 3.437467 2.176467 1.088955 13 H 2.170973 3.397161 3.908538 3.436624 2.144589 14 H 4.857738 4.617602 3.437537 2.162808 2.690172 15 O 4.575300 3.579319 2.539381 2.922879 4.129517 16 S 4.865818 4.225866 3.124002 2.770539 3.722273 17 O 4.844043 4.560410 3.779703 3.230704 3.649532 18 H 4.076049 2.723886 2.180357 3.425443 4.609485 19 H 4.924449 4.213523 2.798432 2.177206 3.416134 6 7 8 9 10 6 C 0.000000 7 H 4.924099 0.000000 8 H 2.171529 5.558650 0.000000 9 H 3.421314 3.699932 2.493380 0.000000 10 C 4.234887 1.090117 4.635529 2.717840 0.000000 11 C 3.731610 2.690198 5.330851 4.631893 2.814172 12 H 2.144289 4.922297 4.306615 4.990704 4.616134 13 H 1.090284 6.005653 2.471028 4.304678 5.323401 14 H 4.050137 3.726242 5.920511 5.564952 3.898917 15 O 4.799249 2.132461 5.483594 3.912726 1.801949 16 S 4.646400 3.096083 5.839756 4.852112 2.944098 17 O 4.429207 4.374282 5.715709 5.275541 4.004190 18 H 4.857143 1.825606 4.792611 2.499454 1.087776 19 H 4.594834 2.135872 6.004493 4.928509 2.674525 11 12 13 14 15 11 C 0.000000 12 H 2.699599 0.000000 13 H 4.621804 2.489166 0.000000 14 H 1.085400 2.445567 4.757920 0.000000 15 O 2.740908 4.778232 5.808570 3.648959 0.000000 16 S 2.159663 4.053466 5.525014 2.691962 1.528433 17 O 2.914251 3.812745 5.102612 3.098090 2.676680 18 H 3.883841 5.549034 5.922684 4.965393 2.256481 19 H 1.086541 3.675871 5.537901 1.787431 2.780110 16 17 18 19 16 S 0.000000 17 O 1.437525 0.000000 18 H 3.666472 4.659486 0.000000 19 H 2.546692 3.650765 3.719485 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086698 0.8305310 0.7002217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1290807151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.215901821760E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.81D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.16D-08 Max=6.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.53D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565898 -0.002678379 0.001740073 2 6 0.003717759 0.000676123 0.003667224 3 6 -0.001073194 -0.006999424 -0.004794922 4 6 -0.003543157 -0.000571198 -0.006241878 5 6 0.001691470 0.002323120 0.002578525 6 6 -0.002193574 0.002711848 -0.000951847 7 1 -0.001653372 0.000894598 0.000844277 8 1 0.000096524 0.000179023 0.000022687 9 1 0.000227531 -0.000050043 0.000143673 10 6 0.034227447 -0.015895795 -0.019907308 11 6 0.018861805 0.001078443 -0.019429548 12 1 0.000023012 0.000102345 0.000011547 13 1 0.000108047 -0.000029443 -0.000008416 14 1 0.000494431 0.000007017 -0.000986377 15 8 -0.034821908 0.024256342 0.017550015 16 16 -0.012580731 -0.006019856 0.025563026 17 8 -0.003907521 0.001694616 0.000945100 18 1 0.001816342 -0.001149090 -0.001547630 19 1 -0.000925012 -0.000530247 0.000801778 ------------------------------------------------------------------- Cartesian Forces: Max 0.034821908 RMS 0.010031958 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 = 0.000005440 at pt 28 Maximum DWI gradient std dev = 0.003864803 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 1.85985 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821182 0.149407 -0.739052 2 6 0 -1.958202 1.183700 -0.464887 3 6 0 -0.804524 0.971929 0.353155 4 6 0 -0.544159 -0.323384 0.871240 5 6 0 -1.462230 -1.381816 0.571607 6 6 0 -2.564846 -1.149497 -0.213788 7 1 0 0.781687 2.085164 1.390345 8 1 0 -3.699779 0.300122 -1.362280 9 1 0 -2.135880 2.178547 -0.872157 10 6 0 0.239841 1.958760 0.451325 11 6 0 0.728853 -0.608154 1.467328 12 1 0 -1.254837 -2.376896 0.962098 13 1 0 -3.257791 -1.956285 -0.453633 14 1 0 0.905532 -1.619090 1.823010 15 8 0 1.602498 1.209937 -0.366952 16 16 0 1.996489 -0.274912 -0.221665 17 8 0 1.761776 -1.362374 -1.134473 18 1 0 0.150910 2.876079 -0.128776 19 1 0 1.161889 0.116224 2.153042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374650 0.000000 3 C 2.436466 1.430040 0.000000 4 C 2.828675 2.460906 1.419168 0.000000 5 C 2.430889 2.811082 2.453653 1.432798 0.000000 6 C 1.424346 2.423815 2.814357 2.437811 1.373528 7 H 4.611090 3.429507 2.197981 2.797936 4.210160 8 H 1.087686 2.149212 3.431696 3.916032 3.402273 9 H 2.145872 1.089568 2.174816 3.439864 3.900570 10 C 3.749749 2.504308 1.440199 2.449320 3.751128 11 C 4.247912 3.763570 2.467648 1.434216 2.490324 12 H 3.424844 3.899854 3.433398 2.174909 1.088889 13 H 2.169338 3.398318 3.904339 3.432994 2.145966 14 H 4.855938 4.614225 3.434842 2.164792 2.688606 15 O 4.564223 3.562143 2.523679 2.914160 4.121970 16 S 4.863917 4.222119 3.119408 2.766168 3.717157 17 O 4.842040 4.557311 3.774640 3.227960 3.647644 18 H 4.079278 2.724972 2.184239 3.423408 4.606781 19 H 4.922414 4.210466 2.799750 2.178732 3.410434 6 7 8 9 10 6 C 0.000000 7 H 4.922963 0.000000 8 H 2.169909 5.553995 0.000000 9 H 3.419553 3.693214 2.492886 0.000000 10 C 4.239093 1.091482 4.643366 2.728362 0.000000 11 C 3.737333 2.694936 5.333331 4.630938 2.803648 12 H 2.146006 4.923495 4.306612 4.989268 4.614419 13 H 1.090231 6.004244 2.472319 4.304728 5.327284 14 H 4.051244 3.731492 5.919318 5.562028 3.889174 15 O 4.791361 2.127874 5.471067 3.894728 1.757028 16 S 4.644431 3.105524 5.837733 4.849647 2.920277 17 O 4.428616 4.384154 5.713526 5.272443 3.982584 18 H 4.856730 1.825146 4.794256 2.503712 1.088991 19 H 4.592655 2.145457 6.002259 4.927502 2.672255 11 12 13 14 15 11 C 0.000000 12 H 2.705315 0.000000 13 H 4.626108 2.488581 0.000000 14 H 1.086148 2.445941 4.757106 0.000000 15 O 2.726407 4.774527 5.801282 3.644871 0.000000 16 S 2.137908 4.048549 5.521619 2.679123 1.543086 17 O 2.899163 3.811144 5.100228 3.089622 2.689097 18 H 3.875751 5.546159 5.922543 4.958374 2.222581 19 H 1.087403 3.670770 5.533860 1.784924 2.782214 16 17 18 19 16 S 0.000000 17 O 1.439056 0.000000 18 H 3.652881 4.644438 0.000000 19 H 2.547308 3.654295 3.720964 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146418 0.8329689 0.7014187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3826702806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.272295037126E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.29D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.87D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644696 -0.002849658 0.002011686 2 6 0.003939607 0.000878665 0.004100137 3 6 -0.000645489 -0.007020202 -0.005768653 4 6 -0.003334558 -0.001337861 -0.006766381 5 6 0.001741673 0.002394691 0.002885757 6 6 -0.002502210 0.002905340 -0.000940351 7 1 -0.001821154 0.000989967 0.000731308 8 1 0.000115337 0.000203627 0.000018050 9 1 0.000241954 -0.000045442 0.000156530 10 6 0.037731208 -0.018042580 -0.022223998 11 6 0.020343331 0.001075322 -0.021456174 12 1 0.000001733 0.000094392 0.000014169 13 1 0.000118587 -0.000038728 -0.000011782 14 1 0.000598114 -0.000011630 -0.001149194 15 8 -0.038527298 0.027598767 0.019318646 16 16 -0.013780260 -0.007031386 0.028805486 17 8 -0.004515632 0.002047301 0.001139077 18 1 0.001888157 -0.001209066 -0.001608786 19 1 -0.000948404 -0.000601520 0.000744475 ------------------------------------------------------------------- Cartesian Forces: Max 0.038527298 RMS 0.011136183 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 = 0.000006599 at pt 28 Maximum DWI gradient std dev = 0.003245984 at pt 24 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.12558 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821525 0.147938 -0.737959 2 6 0 -1.956152 1.184198 -0.462713 3 6 0 -0.804724 0.968332 0.349987 4 6 0 -0.545782 -0.324228 0.867660 5 6 0 -1.461342 -1.380602 0.573140 6 6 0 -2.566184 -1.147982 -0.214247 7 1 0 0.770789 2.091470 1.395149 8 1 0 -3.699036 0.301425 -1.362164 9 1 0 -2.134411 2.178316 -0.871181 10 6 0 0.259661 1.949151 0.439482 11 6 0 0.739480 -0.607655 1.455974 12 1 0 -1.254921 -2.376379 0.962208 13 1 0 -3.257078 -1.956549 -0.453707 14 1 0 0.909487 -1.619256 1.815574 15 8 0 1.587264 1.220968 -0.359340 16 16 0 1.993754 -0.276326 -0.215884 17 8 0 1.759941 -1.361506 -1.133996 18 1 0 0.162421 2.868610 -0.138628 19 1 0 1.156322 0.112601 2.157475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377849 0.000000 3 C 2.433960 1.425786 0.000000 4 C 2.824882 2.456498 1.416245 0.000000 5 C 2.430127 2.809987 2.449171 1.428607 0.000000 6 C 1.420874 2.423415 2.810675 2.435389 1.376505 7 H 4.607840 3.422133 2.199100 2.801286 4.208728 8 H 1.087757 2.150802 3.428305 3.912361 3.403218 9 H 2.147628 1.089446 2.173334 3.436573 3.899356 10 C 3.758250 2.511759 1.450148 2.449557 3.750596 11 C 4.250296 3.762781 2.468098 1.441646 2.494085 12 H 3.423010 3.898697 3.429955 2.173279 1.088832 13 H 2.167804 3.399527 3.900628 3.429520 2.147277 14 H 4.854273 4.611056 3.432503 2.166437 2.687272 15 O 4.553259 3.545114 2.507703 2.905692 4.114812 16 S 4.862045 4.218508 3.114621 2.761450 3.712098 17 O 4.839948 4.554182 3.769331 3.224737 3.645729 18 H 4.082302 2.725917 2.187504 3.421752 4.604240 19 H 4.920169 4.207279 2.800891 2.179817 3.404693 6 7 8 9 10 6 C 0.000000 7 H 4.921341 0.000000 8 H 2.168374 5.548547 0.000000 9 H 3.417931 3.685645 2.492356 0.000000 10 C 4.243230 1.093071 4.651045 2.738966 0.000000 11 C 3.742861 2.699992 5.335611 4.629960 2.792980 12 H 2.147654 4.924695 4.306627 4.987992 4.612745 13 H 1.090163 6.002370 2.473675 4.304855 5.331016 14 H 4.052477 3.737043 5.918237 5.559274 3.879360 15 O 4.783734 2.121942 5.458588 3.876772 1.711987 16 S 4.642502 3.114086 5.835719 4.847311 2.896434 17 O 4.427966 4.392953 5.711202 5.269286 3.960697 18 H 4.856339 1.823878 4.795658 2.507704 1.090446 19 H 4.590336 2.155389 5.999835 4.926343 2.669910 11 12 13 14 15 11 C 0.000000 12 H 2.711056 0.000000 13 H 4.630213 2.487912 0.000000 14 H 1.086993 2.446657 4.756434 0.000000 15 O 2.712556 4.771311 5.794236 3.640949 0.000000 16 S 2.116150 4.043763 5.518238 2.665693 1.558108 17 O 2.884020 3.809650 5.097778 3.080531 2.701680 18 H 3.867838 5.543520 5.922366 4.951562 2.189433 19 H 1.088407 3.665757 5.529715 1.782457 2.783621 16 17 18 19 16 S 0.000000 17 O 1.440560 0.000000 18 H 3.640106 4.629979 0.000000 19 H 2.546643 3.656655 3.722300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205798 0.8354154 0.7025817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6427219637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332963340987E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.50D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681296 -0.002773971 0.002238294 2 6 0.003959694 0.001042030 0.004314287 3 6 0.000109726 -0.006653664 -0.006607324 4 6 -0.002707851 -0.002128859 -0.007041528 5 6 0.001649279 0.002285859 0.003048444 6 6 -0.002685922 0.002924293 -0.000799597 7 1 -0.001876761 0.001012008 0.000525825 8 1 0.000127651 0.000224208 0.000020349 9 1 0.000244769 -0.000034272 0.000168336 10 6 0.039120220 -0.019353529 -0.023484145 11 6 0.020885353 0.000944682 -0.022739415 12 1 -0.000029062 0.000078765 0.000023325 13 1 0.000118125 -0.000043458 -0.000009496 14 1 0.000705871 -0.000039635 -0.001299781 15 8 -0.040245909 0.029448380 0.020028402 16 16 -0.014625912 -0.007599993 0.031243533 17 8 -0.005028662 0.002530113 0.001366685 18 1 0.001856734 -0.001210068 -0.001601856 19 1 -0.000896046 -0.000652887 0.000605662 ------------------------------------------------------------------- Cartesian Forces: Max 0.040245909 RMS 0.011718886 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 = 0.000007099 at pt 19 Maximum DWI gradient std dev = 0.002859898 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.39132 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821868 0.146598 -0.736788 2 6 0 -1.954181 1.184754 -0.460533 3 6 0 -0.804476 0.965074 0.346509 4 6 0 -0.546965 -0.325444 0.864073 5 6 0 -1.460550 -1.379509 0.574684 6 6 0 -2.567554 -1.146531 -0.214596 7 1 0 0.760055 2.097571 1.398370 8 1 0 -3.698263 0.302809 -1.362015 9 1 0 -2.132986 2.178170 -0.870152 10 6 0 0.279197 1.939338 0.427552 11 6 0 0.749932 -0.607260 1.444402 12 1 0 -1.255207 -2.375983 0.962393 13 1 0 -3.256415 -1.956815 -0.453744 14 1 0 0.913989 -1.619613 1.807457 15 8 0 1.572114 1.232154 -0.351840 16 16 0 1.990954 -0.277775 -0.209845 17 8 0 1.757970 -1.360451 -1.133438 18 1 0 0.173191 2.861457 -0.148022 19 1 0 1.151371 0.108790 2.160784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380929 0.000000 3 C 2.431729 1.421758 0.000000 4 C 2.821482 2.452658 1.414079 0.000000 5 C 2.429434 2.809055 2.445315 1.424583 0.000000 6 C 1.417583 2.423139 2.807518 2.433206 1.379383 7 H 4.603843 3.414064 2.199254 2.804421 4.207093 8 H 1.087833 2.152283 3.425150 3.909073 3.404168 9 H 2.149332 1.089328 2.171820 3.433814 3.898307 10 C 3.766458 2.519140 1.459488 2.449965 3.750081 11 C 4.252487 3.761957 2.468560 1.448497 2.497800 12 H 3.421265 3.897708 3.427117 2.171632 1.088781 13 H 2.166401 3.400782 3.897416 3.426242 2.148507 14 H 4.852763 4.608107 3.430466 2.167772 2.686226 15 O 4.542433 3.528288 2.491426 2.897421 4.108075 16 S 4.860146 4.214964 3.109442 2.756194 3.707045 17 O 4.837710 4.550926 3.763567 3.220872 3.643750 18 H 4.085031 2.726666 2.190128 3.420423 4.601869 19 H 4.917722 4.203981 2.801813 2.180451 3.398953 6 7 8 9 10 6 C 0.000000 7 H 4.919232 0.000000 8 H 2.166948 5.542337 0.000000 9 H 3.416466 3.677278 2.491787 0.000000 10 C 4.247226 1.094874 4.658430 2.749491 0.000000 11 C 3.748172 2.705242 5.337663 4.628930 2.782218 12 H 2.149211 4.925854 4.306661 4.986885 4.611121 13 H 1.090084 6.000035 2.475094 4.305066 5.334533 14 H 4.053843 3.742794 5.917274 5.556690 3.869526 15 O 4.776382 2.114621 5.446192 3.858932 1.667092 16 S 4.640555 3.121496 5.833675 4.845054 2.872626 17 O 4.427210 4.400432 5.708692 5.265994 3.938536 18 H 4.855932 1.821884 4.796729 2.511334 1.092166 19 H 4.587882 2.165561 5.997226 4.925029 2.667525 11 12 13 14 15 11 C 0.000000 12 H 2.716853 0.000000 13 H 4.634121 2.487164 0.000000 14 H 1.087925 2.447782 4.755944 0.000000 15 O 2.699243 4.768605 5.787452 3.637069 0.000000 16 S 2.094095 4.039081 5.514848 2.651395 1.573364 17 O 2.868571 3.808286 5.095262 3.070559 2.714228 18 H 3.860110 5.541129 5.922112 4.944964 2.157118 19 H 1.089534 3.660854 5.525493 1.780047 2.784287 16 17 18 19 16 S 0.000000 17 O 1.442044 0.000000 18 H 3.628066 4.615958 0.000000 19 H 2.544448 3.657667 3.723520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265814 0.8378986 0.7037249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9128763223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 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) = -0.394959271208E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=6.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678505 -0.002480221 0.002420987 2 6 0.003814054 0.001150004 0.004318440 3 6 0.001068820 -0.006078942 -0.007264403 4 6 -0.001781712 -0.002832610 -0.007145904 5 6 0.001441009 0.002024479 0.003071833 6 6 -0.002746704 0.002797424 -0.000543945 7 1 -0.001825302 0.000967709 0.000273199 8 1 0.000131905 0.000240238 0.000031371 9 1 0.000236818 -0.000017980 0.000181168 10 6 0.038241981 -0.019591075 -0.023556751 11 6 0.020610012 0.000687750 -0.023302997 12 1 -0.000066434 0.000058291 0.000039883 13 1 0.000105891 -0.000042042 -0.000000554 14 1 0.000805845 -0.000076206 -0.001426269 15 8 -0.039755315 0.029644033 0.019548632 16 16 -0.015094167 -0.007743851 0.032857795 17 8 -0.005447122 0.003127692 0.001617698 18 1 0.001722194 -0.001149986 -0.001535018 19 1 -0.000783267 -0.000684707 0.000414834 ------------------------------------------------------------------- Cartesian Forces: Max 0.039755315 RMS 0.011747998 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= -0.0023998250 Current lowest Hessian eigenvalue = 0.0002611412 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007313 at pt 19 Maximum DWI gradient std dev = 0.002621280 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 2.65705 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822210 0.145421 -0.735500 2 6 0 -1.952269 1.185363 -0.458342 3 6 0 -0.803699 0.962056 0.342647 4 6 0 -0.547644 -0.327027 0.860366 5 6 0 -1.459868 -1.378552 0.576250 6 6 0 -2.568963 -1.145136 -0.214795 7 1 0 0.749574 2.103403 1.400027 8 1 0 -3.697474 0.304317 -1.361767 9 1 0 -2.131598 2.178130 -0.869005 10 6 0 0.298241 1.929434 0.415573 11 6 0 0.760346 -0.607016 1.432395 12 1 0 -1.255740 -2.375707 0.962710 13 1 0 -3.255845 -1.957055 -0.453704 14 1 0 0.919177 -1.620227 1.798430 15 8 0 1.557170 1.243403 -0.344555 16 16 0 1.988025 -0.279255 -0.203405 17 8 0 1.755798 -1.359117 -1.132765 18 1 0 0.183132 2.854640 -0.157086 19 1 0 1.147107 0.104717 2.162910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383870 0.000000 3 C 2.429750 1.417978 0.000000 4 C 2.818447 2.449343 1.412562 0.000000 5 C 2.428818 2.808290 2.442043 1.420767 0.000000 6 C 1.414498 2.422984 2.804846 2.431256 1.382146 7 H 4.599110 3.405331 2.198495 2.807311 4.205264 8 H 1.087908 2.153639 3.422219 3.906136 3.405119 9 H 2.150971 1.089216 2.170312 3.431537 3.897431 10 C 3.774240 2.526294 1.468131 2.450506 3.749605 11 C 4.254485 3.761088 2.468962 1.454802 2.501519 12 H 3.419625 3.896891 3.424834 2.170016 1.088733 13 H 2.165145 3.402076 3.894664 3.423174 2.149652 14 H 4.851421 4.605383 3.428672 2.168846 2.685514 15 O 4.531818 3.511762 2.474895 2.889347 4.101834 16 S 4.858172 4.211414 3.103667 2.750183 3.701929 17 O 4.835247 4.547415 3.757088 3.216151 3.641651 18 H 4.087360 2.727118 2.192131 3.419392 4.599689 19 H 4.915070 4.200581 2.802504 2.180643 3.393213 6 7 8 9 10 6 C 0.000000 7 H 4.916640 0.000000 8 H 2.165639 5.535382 0.000000 9 H 3.415169 3.668138 2.491176 0.000000 10 C 4.251024 1.096867 4.665370 2.759729 0.000000 11 C 3.753280 2.710634 5.339478 4.627831 2.771471 12 H 2.150669 4.926963 4.306714 4.985955 4.609605 13 H 1.089998 5.997251 2.476574 4.305365 5.337787 14 H 4.055355 3.748721 5.916433 5.554273 3.859786 15 O 4.769375 2.106034 5.433957 3.841324 1.622756 16 S 4.638536 3.127589 5.831574 4.842835 2.849002 17 O 4.426287 4.406423 5.705930 5.262464 3.916171 18 H 4.855467 1.819289 4.797344 2.514452 1.094163 19 H 4.585280 2.175953 5.994427 4.923561 2.665212 11 12 13 14 15 11 C 0.000000 12 H 2.722770 0.000000 13 H 4.637862 2.486346 0.000000 14 H 1.088946 2.449376 4.755667 0.000000 15 O 2.686360 4.766484 5.781000 3.633152 0.000000 16 S 2.071344 4.034470 5.511427 2.635903 1.588725 17 O 2.852478 3.807077 5.092664 3.059415 2.726506 18 H 3.852621 5.539027 5.921735 4.938647 2.125843 19 H 1.090780 3.656044 5.521191 1.777703 2.784266 16 17 18 19 16 S 0.000000 17 O 1.443517 0.000000 18 H 3.616778 4.602279 0.000000 19 H 2.540477 3.657156 3.724742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327476 0.8404479 0.7048580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1960631308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.455256859855E-01 A.U. after 16 cycles NFock= 15 Conv=0.96D-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=1.36D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644235 -0.002015511 0.002562991 2 6 0.003540387 0.001191727 0.004132464 3 6 0.002080328 -0.005450275 -0.007710407 4 6 -0.000682321 -0.003380934 -0.007153747 5 6 0.001152787 0.001646637 0.002969103 6 6 -0.002697313 0.002562505 -0.000194173 7 1 -0.001683878 0.000872209 0.000020599 8 1 0.000126899 0.000251211 0.000052186 9 1 0.000219121 0.000001864 0.000196630 10 6 0.035056362 -0.018558160 -0.022360759 11 6 0.019649162 0.000310994 -0.023175119 12 1 -0.000107077 0.000035826 0.000064041 13 1 0.000081687 -0.000033266 0.000016003 14 1 0.000885468 -0.000120554 -0.001517780 15 8 -0.036930234 0.028133503 0.017796152 16 16 -0.015127166 -0.007529016 0.033641387 17 8 -0.005780381 0.003810152 0.001875213 18 1 0.001489795 -0.001028733 -0.001416770 19 1 -0.000629391 -0.000700181 0.000201986 ------------------------------------------------------------------- Cartesian Forces: Max 0.036930234 RMS 0.011220165 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007437 at pt 29 Maximum DWI gradient std dev = 0.002560635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 2.92276 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822555 0.144443 -0.734037 2 6 0 -1.950383 1.186024 -0.456123 3 6 0 -0.802304 0.959140 0.338277 4 6 0 -0.547735 -0.329004 0.856363 5 6 0 -1.459305 -1.377751 0.577854 6 6 0 -2.570435 -1.143780 -0.214793 7 1 0 0.739353 2.108965 1.400178 8 1 0 -3.696690 0.306005 -1.361325 9 1 0 -2.130240 2.178225 -0.867647 10 6 0 0.316473 1.919655 0.403618 11 6 0 0.770921 -0.606993 1.419646 12 1 0 -1.256589 -2.375558 0.963239 13 1 0 -3.255427 -1.957227 -0.453519 14 1 0 0.925227 -1.621206 1.788176 15 8 0 1.542650 1.254610 -0.337663 16 16 0 1.984897 -0.280783 -0.196350 17 8 0 1.753321 -1.357373 -1.131931 18 1 0 0.192060 2.848235 -0.165948 19 1 0 1.143590 0.100234 2.163785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386654 0.000000 3 C 2.427962 1.414437 0.000000 4 C 2.815729 2.446498 1.411572 0.000000 5 C 2.428288 2.807705 2.439285 1.417179 0.000000 6 C 1.411629 2.422951 2.802579 2.429517 1.384790 7 H 4.593626 3.395932 2.196915 2.809986 4.203273 8 H 1.087982 2.154858 3.419459 3.903498 3.406074 9 H 2.152538 1.089111 2.168832 3.429684 3.896742 10 C 3.781419 2.532983 1.475981 2.451184 3.749218 11 C 4.256298 3.760175 2.469245 1.460623 2.505312 12 H 3.418099 3.896255 3.423035 2.168474 1.088684 13 H 2.164044 3.403407 3.892295 3.420307 2.150716 14 H 4.850252 4.602885 3.427063 2.169718 2.685171 15 O 4.521569 3.495713 2.458252 2.881534 4.096246 16 S 4.856080 4.207782 3.097051 2.743129 3.696656 17 O 4.832433 4.543458 3.749529 3.210252 3.639334 18 H 4.089146 2.727124 2.193554 3.418664 4.597739 19 H 4.912192 4.197086 2.802982 2.180408 3.387430 6 7 8 9 10 6 C 0.000000 7 H 4.913571 0.000000 8 H 2.164454 5.527661 0.000000 9 H 3.414046 3.658195 2.490521 0.000000 10 C 4.254562 1.098998 4.671655 2.769364 0.000000 11 C 3.758216 2.716211 5.341059 4.626649 2.760940 12 H 2.152029 4.928047 4.306793 4.985213 4.608314 13 H 1.089909 5.994029 2.478113 4.305754 5.340727 14 H 4.057028 3.754899 5.915709 5.552022 3.850361 15 O 4.762860 2.096497 5.422030 3.824142 1.579649 16 S 4.636395 3.132280 5.829401 4.840631 2.825867 17 O 4.425114 4.410806 5.702812 5.258550 3.893759 18 H 4.854889 1.816260 4.797315 2.516817 1.096424 19 H 4.582487 2.186665 5.991415 4.921950 2.663195 11 12 13 14 15 11 C 0.000000 12 H 2.728906 0.000000 13 H 4.641483 2.485469 0.000000 14 H 1.090070 2.451508 4.755626 0.000000 15 O 2.673811 4.765102 5.775020 3.629148 0.000000 16 S 2.047339 4.029884 5.507958 2.618775 1.604051 17 O 2.835265 3.806048 5.089954 3.046699 2.738193 18 H 3.845490 5.537297 5.921176 4.932752 2.096001 19 H 1.092152 3.651263 5.516773 1.775421 2.783716 16 17 18 19 16 S 0.000000 17 O 1.444986 0.000000 18 H 3.606375 4.588878 0.000000 19 H 2.534405 3.654878 3.726202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7391959 0.8430978 0.7059861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4946236491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.510889433688E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=1.35D-02 Max=8.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.48D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000590412 -0.001431891 0.002665036 2 6 0.003163787 0.001157661 0.003772935 3 6 0.002991306 -0.004869650 -0.007918330 4 6 0.000479562 -0.003744608 -0.007118523 5 6 0.000821174 0.001187000 0.002751027 6 6 -0.002553534 0.002255965 0.000229523 7 1 -0.001474558 0.000744054 -0.000190784 8 1 0.000111113 0.000256288 0.000083564 9 1 0.000192290 0.000023761 0.000215663 10 6 0.029629731 -0.016130610 -0.019872982 11 6 0.018092967 -0.000178223 -0.022348664 12 1 -0.000147608 0.000013869 0.000095470 13 1 0.000045238 -0.000016157 0.000041699 14 1 0.000931539 -0.000172337 -0.001563596 15 8 -0.031747996 0.024952573 0.014748977 16 16 -0.014620476 -0.007031947 0.033554635 17 8 -0.006040205 0.004537840 0.002114760 18 1 0.001170337 -0.000849650 -0.001254622 19 1 -0.000454254 -0.000703940 -0.000005789 ------------------------------------------------------------------- Cartesian Forces: Max 0.033554635 RMS 0.010161879 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 = 0.000007435 at pt 29 Maximum DWI gradient std dev = 0.002787554 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 3.18843 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822915 0.143720 -0.732299 2 6 0 -1.948488 1.186735 -0.453856 3 6 0 -0.800175 0.956137 0.333196 4 6 0 -0.547090 -0.331462 0.851783 5 6 0 -1.458878 -1.377145 0.579525 6 6 0 -2.572011 -1.142431 -0.214497 7 1 0 0.729332 2.114321 1.398906 8 1 0 -3.695960 0.307962 -1.360531 9 1 0 -2.128916 2.178505 -0.865920 10 6 0 0.333333 1.910391 0.391840 11 6 0 0.781917 -0.607317 1.405729 12 1 0 -1.257866 -2.375546 0.964117 13 1 0 -3.255277 -1.957257 -0.453063 14 1 0 0.932374 -1.622751 1.776215 15 8 0 1.528958 1.265612 -0.331485 16 16 0 1.981496 -0.282394 -0.188356 17 8 0 1.750355 -1.355011 -1.130865 18 1 0 0.199618 2.842406 -0.174747 19 1 0 1.140901 0.095069 2.163299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389257 0.000000 3 C 2.426269 1.411117 0.000000 4 C 2.813271 2.444081 1.410991 0.000000 5 C 2.427861 2.807325 2.436960 1.413836 0.000000 6 C 1.408991 2.423033 2.800600 2.427948 1.387310 7 H 4.587348 3.385832 2.194656 2.812552 4.201188 8 H 1.088053 2.155913 3.416785 3.901100 3.407043 9 H 2.154029 1.089017 2.167398 3.428208 3.896268 10 C 3.787707 2.538816 1.482862 2.452060 3.749018 11 C 4.257938 3.759228 2.469358 1.466019 2.509265 12 H 3.416709 3.895825 3.421645 2.167049 1.088633 13 H 2.163102 3.404759 3.890192 3.417617 2.151701 14 H 4.849253 4.600630 3.425594 2.170441 2.685233 15 O 4.511995 3.480493 2.441810 2.874152 4.091609 16 S 4.853845 4.203999 3.089283 2.734602 3.691110 17 O 4.829063 4.538751 3.740332 3.202625 3.636633 18 H 4.090169 2.726446 2.194448 3.418300 4.596101 19 H 4.909042 4.193514 2.803300 2.179752 3.381510 6 7 8 9 10 6 C 0.000000 7 H 4.910027 0.000000 8 H 2.163399 5.519115 0.000000 9 H 3.413107 3.647346 2.489819 0.000000 10 C 4.257745 1.101173 4.676942 2.777862 0.000000 11 C 3.763020 2.722155 5.342407 4.625380 2.751009 12 H 2.153295 4.929189 4.306914 4.984691 4.607459 13 H 1.089820 5.990379 2.479701 4.306236 5.343284 14 H 4.058862 3.761555 5.915091 5.549948 3.841671 15 O 4.757133 2.086615 5.410712 3.807760 1.538980 16 S 4.634089 3.135532 5.827180 4.838451 2.803814 17 O 4.423548 4.413445 5.699174 5.254016 3.871619 18 H 4.854115 1.813032 4.796355 2.518046 1.098887 19 H 4.579415 2.197968 5.988149 4.920221 2.661884 11 12 13 14 15 11 C 0.000000 12 H 2.735392 0.000000 13 H 4.645038 2.484555 0.000000 14 H 1.091331 2.454253 4.755838 0.000000 15 O 2.661550 4.764767 5.769798 3.625045 0.000000 16 S 2.021305 4.025289 5.504455 2.599376 1.619135 17 O 2.816244 3.805238 5.087088 3.031813 2.748762 18 H 3.838954 5.536090 5.920348 4.927556 2.068331 19 H 1.093677 3.646377 5.512148 1.773196 2.782931 16 17 18 19 16 S 0.000000 17 O 1.446464 0.000000 18 H 3.597173 4.575725 0.000000 19 H 2.525740 3.650436 3.728315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460703 0.8458894 0.7071057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8097091322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000028 -0.000053 -0.000198 Rot= 1.000000 -0.000002 -0.000009 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.559183068985E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.14D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535924 -0.000786463 0.002721463 2 6 0.002692753 0.001038069 0.003247754 3 6 0.003655428 -0.004381398 -0.007849949 4 6 0.001602298 -0.003918960 -0.007067701 5 6 0.000483139 0.000676696 0.002420288 6 6 -0.002332618 0.001909975 0.000708036 7 1 -0.001220114 0.000603105 -0.000330321 8 1 0.000082057 0.000253789 0.000126150 9 1 0.000156167 0.000046096 0.000237942 10 6 0.022266004 -0.012351250 -0.016207142 11 6 0.015968003 -0.000774263 -0.020747910 12 1 -0.000184291 -0.000005479 0.000132875 13 1 -0.000004182 0.000010004 0.000079203 14 1 0.000928390 -0.000231802 -0.001550574 15 8 -0.024418464 0.020290643 0.010534726 16 16 -0.013409931 -0.006312332 0.032483781 17 8 -0.006234923 0.005257775 0.002299407 18 1 0.000784859 -0.000623378 -0.001056124 19 1 -0.000278650 -0.000700828 -0.000181904 ------------------------------------------------------------------- Cartesian Forces: Max 0.032483781 RMS 0.008661566 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 = 0.000007038 at pt 29 Maximum DWI gradient std dev = 0.003419548 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 3.45396 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823328 0.143342 -0.730128 2 6 0 -1.946565 1.187481 -0.451542 3 6 0 -0.797149 0.952791 0.327098 4 6 0 -0.545446 -0.334570 0.846170 5 6 0 -1.458609 -1.376814 0.581276 6 6 0 -2.573761 -1.141046 -0.213733 7 1 0 0.719433 2.119614 1.396298 8 1 0 -3.695417 0.310312 -1.359089 9 1 0 -2.127670 2.179055 -0.863567 10 6 0 0.347788 1.902373 0.380554 11 6 0 0.793585 -0.608235 1.390151 12 1 0 -1.259755 -2.375697 0.965574 13 1 0 -3.255628 -1.956998 -0.452066 14 1 0 0.940864 -1.625239 1.761884 15 8 0 1.516895 1.276096 -0.326614 16 16 0 1.977787 -0.284139 -0.178963 17 8 0 1.746589 -1.351681 -1.129468 18 1 0 0.205136 2.837480 -0.183594 19 1 0 1.139149 0.088740 2.161311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391599 0.000000 3 C 2.424528 1.408019 0.000000 4 C 2.811025 2.442096 1.410705 0.000000 5 C 2.427573 2.807208 2.434994 1.410783 0.000000 6 C 1.406628 2.423214 2.798750 2.426492 1.389672 7 H 4.580228 3.375046 2.191959 2.815240 4.199182 8 H 1.088122 2.156745 3.414083 3.898892 3.408037 9 H 2.155428 1.088936 2.166031 3.427089 3.896076 10 C 3.792595 2.543131 1.488437 2.453279 3.749190 11 C 4.259403 3.758305 2.469275 1.470990 2.513438 12 H 3.415512 3.895660 3.420598 2.165802 1.088576 13 H 2.162321 3.406082 3.888199 3.415081 2.152599 14 H 4.848416 4.598684 3.424257 2.171054 2.685707 15 O 4.503719 3.466845 2.426245 2.867563 4.088498 16 S 4.851518 4.200060 3.079994 2.723994 3.685203 17 O 4.824801 4.532804 3.728643 3.192348 3.633259 18 H 4.090070 2.724722 2.194865 3.418433 4.594926 19 H 4.905571 4.189972 2.803600 2.178680 3.375308 6 7 8 9 10 6 C 0.000000 7 H 4.906040 0.000000 8 H 2.162496 5.509685 0.000000 9 H 3.412382 3.635453 2.489091 0.000000 10 C 4.260402 1.103200 4.680654 2.784292 0.000000 11 C 3.767672 2.728863 5.343518 4.624063 2.742476 12 H 2.154470 4.930571 4.307104 4.984456 4.607422 13 H 1.089735 5.986345 2.481290 4.306803 5.345335 14 H 4.060799 3.769165 5.914552 5.548112 3.834562 15 O 4.752766 2.077473 5.400642 3.792955 1.503037 16 S 4.631640 3.137344 5.825059 4.836402 2.784024 17 O 4.421353 4.414117 5.694767 5.248494 3.850413 18 H 4.853024 1.809942 4.794025 2.517513 1.101379 19 H 4.575905 2.210397 5.984592 4.918476 2.662070 11 12 13 14 15 11 C 0.000000 12 H 2.742334 0.000000 13 H 4.648554 2.483650 0.000000 14 H 1.092783 2.457645 4.756277 0.000000 15 O 2.649748 4.766040 5.765901 3.620964 0.000000 16 S 1.992358 4.020729 5.501061 2.576945 1.633572 17 O 2.794532 3.804723 5.084039 3.013957 2.757272 18 H 3.833522 5.535676 5.919120 4.923620 2.044281 19 H 1.095388 3.641151 5.507163 1.771040 2.782495 16 17 18 19 16 S 0.000000 17 O 1.447949 0.000000 18 H 3.589821 4.562874 0.000000 19 H 2.513809 3.643216 3.731827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535173 0.8488521 0.7081913 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1381710532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598288244644E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.33D-02 Max=9.78D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000513814 -0.000156136 0.002717110 2 6 0.002127581 0.000826660 0.002564570 3 6 0.003939242 -0.003968196 -0.007452440 4 6 0.002560166 -0.003908394 -0.006994116 5 6 0.000182583 0.000150152 0.001971060 6 6 -0.002060525 0.001555370 0.001214746 7 1 -0.000943514 0.000470236 -0.000384136 8 1 0.000036059 0.000240675 0.000179769 9 1 0.000110299 0.000066037 0.000260314 10 6 0.013861699 -0.007658504 -0.011816296 11 6 0.013247303 -0.001467788 -0.018209349 12 1 -0.000211985 -0.000020440 0.000172046 13 1 -0.000067323 0.000044823 0.000132494 14 1 0.000855571 -0.000299066 -0.001460266 15 8 -0.015739363 0.014696409 0.005654389 16 16 -0.011271508 -0.005388750 0.030210392 17 8 -0.006361028 0.005889429 0.002369123 18 1 0.000377937 -0.000377260 -0.000834574 19 1 -0.000129381 -0.000695257 -0.000294835 ------------------------------------------------------------------- Cartesian Forces: Max 0.030210392 RMS 0.006933259 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 = 0.000005855 at pt 33 Maximum DWI gradient std dev = 0.004433675 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26517 NET REACTION COORDINATE UP TO THIS POINT = 3.71914 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823890 0.143448 -0.727318 2 6 0 -1.944676 1.188195 -0.449287 3 6 0 -0.793102 0.948827 0.319685 4 6 0 -0.542440 -0.338554 0.838904 5 6 0 -1.458532 -1.376920 0.583040 6 6 0 -2.575775 -1.139587 -0.212203 7 1 0 0.709765 2.125037 1.392455 8 1 0 -3.695403 0.313153 -1.356464 9 1 0 -2.126661 2.179984 -0.860240 10 6 0 0.358207 1.896778 0.370303 11 6 0 0.805785 -0.610208 1.372870 12 1 0 -1.262490 -2.376058 0.967938 13 1 0 -3.256959 -1.956183 -0.449963 14 1 0 0.950561 -1.629332 1.744722 15 8 0 1.507843 1.285464 -0.323967 16 16 0 1.973964 -0.286027 -0.167769 17 8 0 1.741566 -1.346877 -1.127651 18 1 0 0.207581 2.833991 -0.192489 19 1 0 1.138343 0.080509 2.157924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393490 0.000000 3 C 2.422592 1.405254 0.000000 4 C 2.808985 2.440628 1.410592 0.000000 5 C 2.427501 2.807464 2.433363 1.408153 0.000000 6 C 1.404665 2.423441 2.796838 2.425064 1.391751 7 H 4.572401 3.363888 2.189272 2.818459 4.197662 8 H 1.088190 2.157246 3.411291 3.896863 3.409049 9 H 2.156682 1.088874 2.164798 3.426352 3.896284 10 C 3.795350 2.545013 1.492209 2.455089 3.750053 11 C 4.260672 3.757598 2.469054 1.475338 2.517699 12 H 3.414641 3.895870 3.419856 2.164842 1.088510 13 H 2.161695 3.407228 3.886134 3.412700 2.153365 14 H 4.847702 4.597231 3.423156 2.171558 2.686437 15 O 4.497867 3.456162 2.412874 2.862405 4.087827 16 S 4.849428 4.196227 3.069060 2.710800 3.679102 17 O 4.819204 4.524947 3.713432 3.178166 3.628773 18 H 4.088384 2.721544 2.194888 3.419261 4.594470 19 H 4.901823 4.186827 2.804207 2.177259 3.368696 6 7 8 9 10 6 C 0.000000 7 H 4.901782 0.000000 8 H 2.161793 5.499543 0.000000 9 H 3.411922 3.622564 2.488423 0.000000 10 C 4.262286 1.104757 4.682024 2.787295 0.000000 11 C 3.771955 2.736999 5.344394 4.622899 2.736867 12 H 2.155530 4.932530 4.307408 4.984631 4.608791 13 H 1.089665 5.982120 2.482713 4.307410 5.346735 14 H 4.062567 3.778539 5.914016 5.546712 3.830583 15 O 4.750716 2.070729 5.393070 3.781187 1.475594 16 S 4.629326 3.137790 5.823549 4.834858 2.768543 17 O 4.418195 4.412452 5.689348 5.241511 3.831298 18 H 4.851472 1.807444 4.789859 2.514419 1.103536 19 H 4.571740 2.224795 5.980814 4.917048 2.665151 11 12 13 14 15 11 C 0.000000 12 H 2.749537 0.000000 13 H 4.651909 2.482871 0.000000 14 H 1.094463 2.461419 4.756753 0.000000 15 O 2.639264 4.769749 5.764329 3.617468 0.000000 16 S 1.960435 4.016552 5.498328 2.551362 1.646587 17 O 2.769652 3.804610 5.080922 2.992657 2.762201 18 H 3.830235 5.536452 5.917356 4.921998 2.026303 19 H 1.097267 3.635214 5.501624 1.769055 2.783564 16 17 18 19 16 S 0.000000 17 O 1.449408 0.000000 18 H 3.585419 4.550527 0.000000 19 H 2.498291 3.632673 3.737970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7615210 0.8519212 0.7091611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4638836231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000020 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 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) = -0.628061589973E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576481 0.000338590 0.002632496 2 6 0.001499202 0.000538283 0.001773448 3 6 0.003768724 -0.003550875 -0.006703708 4 6 0.003153408 -0.003716015 -0.006830008 5 6 -0.000024416 -0.000335042 0.001404395 6 6 -0.001794252 0.001226905 0.001691252 7 1 -0.000674339 0.000365864 -0.000367011 8 1 -0.000028944 0.000213618 0.000240412 9 1 0.000056903 0.000077727 0.000272883 10 6 0.006361357 -0.003213838 -0.007750662 11 6 0.009963717 -0.002213302 -0.014587850 12 1 -0.000222708 -0.000029748 0.000201134 13 1 -0.000141671 0.000083718 0.000203940 14 1 0.000693725 -0.000369655 -0.001274454 15 8 -0.007590515 0.009355844 0.001277060 16 16 -0.008047355 -0.004228542 0.026508236 17 8 -0.006387450 0.006312037 0.002236530 18 1 0.000036139 -0.000166953 -0.000622838 19 1 -0.000045047 -0.000688617 -0.000305256 ------------------------------------------------------------------- Cartesian Forces: Max 0.026508236 RMS 0.005322544 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 = 0.000003895 at pt 33 Maximum DWI gradient std dev = 0.004972018 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 3.98367 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824824 0.144106 -0.723731 2 6 0 -1.943015 1.188728 -0.447377 3 6 0 -0.788183 0.944175 0.310995 4 6 0 -0.537964 -0.343493 0.829570 5 6 0 -1.458637 -1.377672 0.584544 6 6 0 -2.578167 -1.138060 -0.209571 7 1 0 0.700798 2.130758 1.387455 8 1 0 -3.696579 0.316398 -1.351950 9 1 0 -2.126199 2.181302 -0.855790 10 6 0 0.363566 1.894467 0.361395 11 6 0 0.817319 -0.613851 1.355427 12 1 0 -1.266125 -2.376676 0.971355 13 1 0 -3.260001 -1.954488 -0.445849 14 1 0 0.960115 -1.635821 1.725590 15 8 0 1.503035 1.293121 -0.324158 16 16 0 1.970775 -0.287875 -0.155072 17 8 0 1.734892 -1.340164 -1.125503 18 1 0 0.206380 2.832256 -0.201422 19 1 0 1.137841 0.069660 2.154267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394702 0.000000 3 C 2.420471 1.403058 0.000000 4 C 2.807174 2.439767 1.410538 0.000000 5 C 2.427727 2.808183 2.432142 1.406131 0.000000 6 C 1.403264 2.423615 2.794769 2.423547 1.393334 7 H 4.564417 3.353174 2.187192 2.822708 4.197250 8 H 1.088255 2.157359 3.408556 3.895040 3.410024 9 H 2.157704 1.088835 2.163829 3.426006 3.896986 10 C 3.795668 2.544109 1.494028 2.457724 3.751948 11 C 4.261761 3.757504 2.468992 1.478652 2.521440 12 H 3.414264 3.896548 3.419438 2.164291 1.088436 13 H 2.161179 3.407970 3.883935 3.410496 2.153912 14 H 4.846966 4.596523 3.422573 2.171912 2.686818 15 O 4.495582 3.449832 2.403094 2.859243 4.090279 16 S 4.848479 4.193274 3.057289 2.695623 3.673630 17 O 4.812016 4.514659 3.694272 3.159357 3.622747 18 H 4.084992 2.716906 2.194670 3.420874 4.594946 19 H 4.898074 4.184798 2.805708 2.175739 3.361622 6 7 8 9 10 6 C 0.000000 7 H 4.897680 0.000000 8 H 2.161325 5.489368 0.000000 9 H 3.411750 3.609240 2.487998 0.000000 10 C 4.263333 1.105604 4.680878 2.786169 0.000000 11 C 3.775359 2.747268 5.345140 4.622408 2.735992 12 H 2.156434 4.935472 4.307842 4.985314 4.612007 13 H 1.089624 5.978141 2.483656 4.307937 5.347554 14 H 4.063502 3.790606 5.913308 5.546105 3.831427 15 O 4.751839 2.067568 5.389464 3.773968 1.459448 16 S 4.628029 3.137199 5.823792 4.834566 2.759071 17 O 4.413870 4.408130 5.682988 5.232733 3.815002 18 H 4.849451 1.805846 4.783967 2.508558 1.104952 19 H 4.566731 2.242127 5.977127 4.916648 2.672792 11 12 13 14 15 11 C 0.000000 12 H 2.756049 0.000000 13 H 4.654722 2.482388 0.000000 14 H 1.096282 2.464525 4.756687 0.000000 15 O 2.632063 4.776402 5.766133 3.615928 0.000000 16 S 1.928296 4.013658 5.497560 2.524931 1.657384 17 O 2.743079 3.804902 5.078216 2.969246 2.762265 18 H 3.830494 5.538651 5.915105 4.923942 2.016262 19 H 1.099121 3.628071 5.495343 1.767488 2.787977 16 17 18 19 16 S 0.000000 17 O 1.450755 0.000000 18 H 3.584753 4.538653 0.000000 19 H 2.480858 3.619525 3.748177 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7696534 0.8548145 0.7098687 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7535376994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000097 -0.000081 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 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) = -0.650278083699E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.80D-09 Max=5.86D-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 -0.000762968 0.000574868 0.002477001 2 6 0.000920735 0.000229820 0.001017758 3 6 0.003247604 -0.003049298 -0.005736099 4 6 0.003168245 -0.003353440 -0.006428184 5 6 -0.000107577 -0.000692730 0.000766610 6 6 -0.001633037 0.000950730 0.002035189 7 1 -0.000453545 0.000296882 -0.000327134 8 1 -0.000104283 0.000175463 0.000296761 9 1 0.000007060 0.000072561 0.000259180 10 6 0.001901307 -0.000477744 -0.005181347 11 6 0.006481667 -0.002864121 -0.010182205 12 1 -0.000208288 -0.000034078 0.000198812 13 1 -0.000215132 0.000114994 0.000284281 14 1 0.000456890 -0.000424397 -0.001007164 15 8 -0.002183120 0.005603633 -0.001252599 16 16 -0.004067960 -0.002825434 0.021605085 17 8 -0.006244029 0.006429510 0.001847018 18 1 -0.000145329 -0.000051672 -0.000475275 19 1 -0.000058241 -0.000675549 -0.000197688 ------------------------------------------------------------------- Cartesian Forces: Max 0.021605085 RMS 0.004046821 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 = 0.000002036 at pt 33 Maximum DWI gradient std dev = 0.004026994 at pt 35 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 = 0.26432 NET REACTION COORDINATE UP TO THIS POINT = 4.24799 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826501 0.145161 -0.719313 2 6 0 -1.941748 1.188896 -0.446102 3 6 0 -0.782776 0.939038 0.301333 4 6 0 -0.532556 -0.349199 0.818376 5 6 0 -1.458868 -1.379172 0.585351 6 6 0 -2.581188 -1.136516 -0.205663 7 1 0 0.692850 2.136886 1.381133 8 1 0 -3.699717 0.319830 -1.344939 9 1 0 -2.126495 2.182735 -0.850649 10 6 0 0.365316 1.894601 0.352998 11 6 0 0.826405 -0.619576 1.340598 12 1 0 -1.270320 -2.377621 0.975306 13 1 0 -3.265463 -1.951793 -0.438804 14 1 0 0.967250 -1.645148 1.706638 15 8 0 1.502093 1.299225 -0.326528 16 16 0 1.969323 -0.289292 -0.141894 17 8 0 1.726466 -1.331357 -1.123366 18 1 0 0.202686 2.831560 -0.211055 19 1 0 1.135941 0.055833 2.152643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395283 0.000000 3 C 2.418423 1.401536 0.000000 4 C 2.805541 2.439357 1.410496 0.000000 5 C 2.428201 2.809278 2.431433 1.404707 0.000000 6 C 1.402395 2.423682 2.792715 2.421863 1.394341 7 H 4.556827 3.343438 2.185928 2.828238 4.198312 8 H 1.088313 2.157230 3.406197 3.893385 3.410870 9 H 2.158464 1.088810 2.163197 3.425927 3.898077 10 C 3.794481 2.541481 1.494619 2.461176 3.754894 11 C 4.262837 3.758396 2.469579 1.480742 2.523858 12 H 3.414361 3.897597 3.419382 2.164122 1.088355 13 H 2.160692 3.408255 3.881809 3.408459 2.154199 14 H 4.845925 4.596560 3.422790 2.172075 2.685903 15 O 4.496985 3.447682 2.396784 2.857955 4.095440 16 S 4.849958 4.192142 3.046194 2.680505 3.670044 17 O 4.803423 4.501794 3.671615 3.136587 3.615018 18 H 4.080568 2.711492 2.194382 3.423088 4.596225 19 H 4.894594 4.184432 2.808714 2.174443 3.353905 6 7 8 9 10 6 C 0.000000 7 H 4.894120 0.000000 8 H 2.161019 5.479764 0.000000 9 H 3.411771 3.596061 2.487924 0.000000 10 C 4.263996 1.105912 4.678396 2.782249 0.000000 11 C 3.777545 2.759994 5.346063 4.623217 2.740263 12 H 2.157175 4.939586 4.308336 4.986382 4.616758 13 H 1.089616 5.974756 2.483935 4.308270 5.348295 14 H 4.062882 3.805920 5.912178 5.546500 3.837250 15 O 4.756115 2.067040 5.390289 3.771199 1.452064 16 S 4.629148 3.136134 5.827209 4.836215 2.754477 17 O 4.408631 4.401089 5.676177 5.221927 3.799893 18 H 4.847227 1.804964 4.777366 2.501027 1.105666 19 H 4.560740 2.263258 5.973807 4.918024 2.685824 11 12 13 14 15 11 C 0.000000 12 H 2.760510 0.000000 13 H 4.656658 2.482264 0.000000 14 H 1.098007 2.465377 4.755293 0.000000 15 O 2.630145 4.785421 5.771596 3.617894 0.000000 16 S 1.900825 4.013047 5.500459 2.501913 1.666067 17 O 2.718062 3.805236 5.076704 2.946829 2.757763 18 H 3.834970 5.541910 5.912731 4.929809 2.012422 19 H 1.100639 3.619104 5.488034 1.766554 2.797567 16 17 18 19 16 S 0.000000 17 O 1.451952 0.000000 18 H 3.586852 4.525936 0.000000 19 H 2.465469 3.606280 3.763335 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7774363 0.8571381 0.7101967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9815114918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000214 -0.000117 -0.000151 Rot= 1.000000 -0.000039 -0.000073 0.000015 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) = -0.667115631362E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-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=1.31D-02 Max=1.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038188 0.000571404 0.002309588 2 6 0.000507626 -0.000043923 0.000432747 3 6 0.002622036 -0.002504805 -0.004799761 4 6 0.002642205 -0.002866848 -0.005659271 5 6 -0.000131167 -0.000872588 0.000149656 6 6 -0.001640676 0.000714838 0.002174025 7 1 -0.000305550 0.000245994 -0.000302419 8 1 -0.000169848 0.000139192 0.000337139 9 1 -0.000023071 0.000048308 0.000210120 10 6 0.000374683 0.000368353 -0.004063159 11 6 0.003470005 -0.003194052 -0.005950569 12 1 -0.000169910 -0.000037603 0.000151155 13 1 -0.000269649 0.000128473 0.000348669 14 1 0.000215005 -0.000433828 -0.000724291 15 8 0.000389546 0.003474237 -0.001913069 16 16 -0.000308934 -0.001358696 0.016465604 17 8 -0.005851283 0.006297357 0.001281365 18 1 -0.000168387 -0.000030315 -0.000412675 19 1 -0.000144442 -0.000645501 -0.000034853 ------------------------------------------------------------------- Cartesian Forces: Max 0.016465604 RMS 0.003078957 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 = 0.000001043 at pt 33 Maximum DWI gradient std dev = 0.003710976 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 = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 4.51249 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829328 0.146356 -0.714001 2 6 0 -1.940884 1.188526 -0.445625 3 6 0 -0.777248 0.933662 0.290962 4 6 0 -0.527181 -0.355303 0.806247 5 6 0 -1.459249 -1.381334 0.585069 6 6 0 -2.585250 -1.135058 -0.200564 7 1 0 0.685790 2.143285 1.373274 8 1 0 -3.705324 0.323387 -1.335144 9 1 0 -2.127351 2.183762 -0.845869 10 6 0 0.365852 1.895398 0.343986 11 6 0 0.831992 -0.627136 1.330348 12 1 0 -1.274438 -2.379024 0.978517 13 1 0 -3.273673 -1.948319 -0.428533 14 1 0 0.970517 -1.656848 1.689766 15 8 0 1.503967 1.304137 -0.329749 16 16 0 1.970328 -0.289904 -0.129243 17 8 0 1.716609 -1.320438 -1.121684 18 1 0 0.198592 2.830521 -0.222500 19 1 0 1.131000 0.039435 2.154831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395520 0.000000 3 C 2.416782 1.400560 0.000000 4 C 2.804050 2.439088 1.410490 0.000000 5 C 2.428690 2.810424 2.431220 1.403713 0.000000 6 C 1.401861 2.423697 2.791070 2.420193 1.394900 7 H 4.549780 3.334573 2.185193 2.834742 4.200643 8 H 1.088360 2.157071 3.404451 3.891885 3.411472 9 H 2.158977 1.088788 2.162849 3.425914 3.899211 10 C 3.793106 2.538540 1.494799 2.465127 3.758469 11 C 4.264143 3.760260 2.471045 1.481866 2.524686 12 H 3.414651 3.898685 3.419622 2.164143 1.088275 13 H 2.160232 3.408287 3.880159 3.406700 2.154297 14 H 4.844426 4.596989 3.423751 2.172032 2.683287 15 O 4.501727 3.448738 2.393005 2.858284 4.102352 16 S 4.854788 4.193261 3.036916 2.667765 3.669259 17 O 4.794083 4.486560 3.646348 3.111752 3.605938 18 H 4.076102 2.706158 2.194078 3.425572 4.597861 19 H 4.891403 4.185601 2.813371 2.173490 3.345464 6 7 8 9 10 6 C 0.000000 7 H 4.891238 0.000000 8 H 2.160764 5.470781 0.000000 9 H 3.411841 3.583295 2.488048 0.000000 10 C 4.264880 1.106003 4.676021 2.777583 0.000000 11 C 3.778785 2.774609 5.347483 4.625449 2.748341 12 H 2.157755 4.944655 4.308742 4.987470 4.622106 13 H 1.089629 5.972026 2.483730 4.308401 5.349495 14 H 4.060676 3.823905 5.910575 5.547659 3.846453 15 O 4.763198 2.067334 5.395312 3.771815 1.448728 16 S 4.633861 3.134965 5.834668 4.839788 2.752060 17 O 4.403274 4.391445 5.669663 5.208793 3.783429 18 H 4.845211 1.804481 4.771190 2.493371 1.106045 19 H 4.553881 2.288062 5.970811 4.921300 2.703555 11 12 13 14 15 11 C 0.000000 12 H 2.762235 0.000000 13 H 4.657862 2.482385 0.000000 14 H 1.099399 2.463176 4.752399 0.000000 15 O 2.633873 4.795495 5.780491 3.623595 0.000000 16 S 1.881473 4.014980 5.508128 2.485348 1.672920 17 O 2.697346 3.804972 5.077166 2.928153 2.749686 18 H 3.842906 5.545414 5.910701 4.938533 2.011306 19 H 1.101588 3.608156 5.479606 1.766187 2.812777 16 17 18 19 16 S 0.000000 17 O 1.453036 0.000000 18 H 3.589540 4.510363 0.000000 19 H 2.455592 3.595518 3.783021 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7848426 0.8585665 0.7101006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1427582940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000343 -0.000173 -0.000073 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680251339770E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.83D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319707 0.000469369 0.002179809 2 6 0.000263216 -0.000274099 0.000024934 3 6 0.002053685 -0.002046027 -0.004027664 4 6 0.001893847 -0.002349590 -0.004604629 5 6 -0.000188818 -0.000898988 -0.000342622 6 6 -0.001763139 0.000506593 0.002129611 7 1 -0.000218914 0.000198319 -0.000287671 8 1 -0.000211808 0.000115826 0.000358409 9 1 -0.000027321 0.000014527 0.000135696 10 6 0.000180384 0.000247857 -0.003584957 11 6 0.001439079 -0.003069529 -0.002896196 12 1 -0.000121900 -0.000045217 0.000072268 13 1 -0.000294014 0.000125665 0.000374920 14 1 0.000045737 -0.000387312 -0.000495811 15 8 0.001542109 0.002180448 -0.001630648 16 16 0.002259903 -0.000192247 0.012196283 17 8 -0.005189118 0.006047240 0.000709167 18 1 -0.000115886 -0.000057780 -0.000396317 19 1 -0.000227335 -0.000585058 0.000085418 ------------------------------------------------------------------- Cartesian Forces: Max 0.012196283 RMS 0.002416249 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 = 0.000000393 at pt 33 Maximum DWI gradient std dev = 0.003715537 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 = 0.26453 NET REACTION COORDINATE UP TO THIS POINT = 4.77702 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833509 0.147520 -0.707839 2 6 0 -1.940354 1.187495 -0.446013 3 6 0 -0.771968 0.928221 0.280284 4 6 0 -0.522698 -0.361354 0.794543 5 6 0 -1.459931 -1.383904 0.583614 6 6 0 -2.590575 -1.133806 -0.194638 7 1 0 0.679356 2.149514 1.364142 8 1 0 -3.713332 0.327151 -1.322862 9 1 0 -2.128194 2.183875 -0.842703 10 6 0 0.366502 1.895596 0.334089 11 6 0 0.834390 -0.635427 1.324519 12 1 0 -1.277919 -2.381006 0.979676 13 1 0 -3.284190 -1.944526 -0.415866 14 1 0 0.970429 -1.669305 1.675803 15 8 0 1.508069 1.307842 -0.332685 16 16 0 1.973550 -0.289673 -0.117701 17 8 0 1.706237 -1.307749 -1.120794 18 1 0 0.195601 2.828140 -0.236102 19 1 0 1.123093 0.022166 2.160325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395645 0.000000 3 C 2.415747 1.399949 0.000000 4 C 2.802848 2.438783 1.410532 0.000000 5 C 2.428956 2.811233 2.431301 1.403035 0.000000 6 C 1.401495 2.423719 2.790132 2.418941 1.395199 7 H 4.543270 3.326413 2.184638 2.841449 4.203667 8 H 1.088397 2.156966 3.403378 3.890705 3.411770 9 H 2.159259 1.088770 2.162664 3.425841 3.900001 10 C 3.792288 2.536050 1.494932 2.469112 3.762079 11 C 4.265791 3.762584 2.473016 1.482457 2.524494 12 H 3.414822 3.899437 3.419959 2.164169 1.088212 13 H 2.159865 3.408278 3.879247 3.405490 2.154339 14 H 4.842784 4.597399 3.424991 2.171816 2.679736 15 O 4.509589 3.452384 2.391320 2.860223 4.110247 16 S 4.862841 4.196244 3.029773 2.658680 3.671237 17 O 4.785148 4.469810 3.619956 3.087447 3.596585 18 H 4.072317 2.701496 2.193749 3.427981 4.599351 19 H 4.888433 4.187565 2.818997 2.172804 3.336924 6 7 8 9 10 6 C 0.000000 7 H 4.889011 0.000000 8 H 2.160524 5.462298 0.000000 9 H 3.411860 3.571230 2.488100 0.000000 10 C 4.266278 1.106057 4.674457 2.773346 0.000000 11 C 3.779762 2.789534 5.349482 4.628414 2.757888 12 H 2.158144 4.950186 4.308947 4.988203 4.627118 13 H 1.089638 5.969865 2.483409 4.308388 5.351309 14 H 4.057839 3.842556 5.908929 5.548994 3.856610 15 O 4.772796 2.067462 5.404187 3.774912 1.446796 16 S 4.642167 3.133756 5.845811 4.844417 2.749931 17 O 4.398933 4.379733 5.664402 5.193422 3.764704 18 H 4.843707 1.804254 4.766103 2.486576 1.106329 19 H 4.546806 2.314394 5.967965 4.925650 2.723473 11 12 13 14 15 11 C 0.000000 12 H 2.761849 0.000000 13 H 4.658903 2.482574 0.000000 14 H 1.100369 2.458898 4.748959 0.000000 15 O 2.641299 4.805374 5.792285 3.631320 0.000000 16 S 1.870088 4.018701 5.520079 2.475135 1.677780 17 O 2.681732 3.803819 5.080036 2.914291 2.738924 18 H 3.852257 5.548384 5.909280 4.948005 2.010773 19 H 1.101975 3.596391 5.470720 1.766109 2.831302 16 17 18 19 16 S 0.000000 17 O 1.454005 0.000000 18 H 3.591083 4.491133 0.000000 19 H 2.451514 3.588101 3.804812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921930 0.8589725 0.7096069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2468725154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000435 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691004495874E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-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=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001539615 0.000376672 0.002083731 2 6 0.000127907 -0.000455816 -0.000254351 3 6 0.001592234 -0.001726827 -0.003421284 4 6 0.001232521 -0.001902601 -0.003558561 5 6 -0.000290532 -0.000839732 -0.000634459 6 6 -0.001877965 0.000348299 0.001989381 7 1 -0.000172574 0.000156407 -0.000272144 8 1 -0.000230790 0.000104306 0.000364102 9 1 -0.000014858 -0.000015963 0.000058054 10 6 0.000275351 -0.000082611 -0.003263434 11 6 0.000387726 -0.002606686 -0.001272122 12 1 -0.000082471 -0.000055673 -0.000003242 13 1 -0.000291036 0.000114114 0.000364733 14 1 -0.000030857 -0.000309447 -0.000341959 15 8 0.002161852 0.001320060 -0.001069286 16 16 0.003415563 0.000421274 0.009251767 17 8 -0.004347693 0.005738470 0.000238653 18 1 -0.000057221 -0.000092748 -0.000386057 19 1 -0.000257542 -0.000491496 0.000126480 ------------------------------------------------------------------- Cartesian Forces: Max 0.009251767 RMS 0.002001829 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 = 0.000000083 at pt 32 Maximum DWI gradient std dev = 0.003856899 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 = 0.26492 NET REACTION COORDINATE UP TO THIS POINT = 5.04194 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838983 0.148627 -0.700941 2 6 0 -1.940073 1.185799 -0.447236 3 6 0 -0.767155 0.922757 0.269598 4 6 0 -0.519378 -0.367118 0.784004 5 6 0 -1.461050 -1.386644 0.581294 6 6 0 -2.597056 -1.132767 -0.188219 7 1 0 0.673132 2.155369 1.354206 8 1 0 -3.723308 0.331207 -1.308640 9 1 0 -2.128543 2.182893 -0.841815 10 6 0 0.367551 1.894822 0.323541 11 6 0 0.834769 -0.643317 1.321421 12 1 0 -1.280706 -2.383559 0.978488 13 1 0 -3.296178 -1.940756 -0.401949 14 1 0 0.968616 -1.680903 1.664533 15 8 0 1.514051 1.310436 -0.334641 16 16 0 1.978126 -0.288946 -0.107222 17 8 0 1.696321 -1.293796 -1.120831 18 1 0 0.194050 2.824200 -0.251507 19 1 0 1.113560 0.005967 2.167106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.415304 1.399563 0.000000 4 C 2.802075 2.438417 1.410597 0.000000 5 C 2.428968 2.811547 2.431456 1.402594 0.000000 6 C 1.401208 2.423730 2.789859 2.418301 1.395390 7 H 4.537135 3.318749 2.184064 2.847833 4.206897 8 H 1.088423 2.156913 3.402882 3.889985 3.411843 9 H 2.159354 1.088766 2.162535 3.425676 3.900305 10 C 3.792179 2.534154 1.495118 2.472862 3.765400 11 C 4.267736 3.764778 2.474889 1.482840 2.524105 12 H 3.414773 3.899714 3.420232 2.164134 1.088176 13 H 2.159617 3.408287 3.878999 3.404914 2.154414 14 H 4.841535 4.597610 3.426045 2.171517 2.676429 15 O 4.520275 3.458205 2.391506 2.863632 4.118787 16 S 4.873244 4.200328 3.024365 2.652908 3.675177 17 O 4.777643 4.452581 3.593760 3.065363 3.588153 18 H 4.069395 2.697619 2.193389 3.430128 4.600448 19 H 4.885555 4.189446 2.824558 2.172246 3.329081 6 7 8 9 10 6 C 0.000000 7 H 4.887233 0.000000 8 H 2.160325 5.454081 0.000000 9 H 3.411788 3.559866 2.487960 0.000000 10 C 4.268148 1.106135 4.673760 2.769752 0.000000 11 C 3.781004 2.803542 5.351914 4.631228 2.766985 12 H 2.158347 4.955857 4.308969 4.988468 4.631442 13 H 1.089632 5.968060 2.483212 4.308287 5.353588 14 H 4.055510 3.860129 5.907833 5.550053 3.865921 15 O 4.784547 2.067187 5.416410 3.779802 1.445397 16 S 4.653051 3.132644 5.859551 4.849159 2.747426 17 O 4.396452 4.366860 5.661121 5.176370 3.744212 18 H 4.842713 1.804208 4.762168 2.480762 1.106583 19 H 4.540148 2.339811 5.965055 4.929893 2.742815 11 12 13 14 15 11 C 0.000000 12 H 2.760666 0.000000 13 H 4.660265 2.482702 0.000000 14 H 1.101011 2.454350 4.746192 0.000000 15 O 2.649739 4.814621 5.806297 3.638998 0.000000 16 S 1.863831 4.023202 5.534764 2.468961 1.680805 17 O 2.670204 3.802291 5.085312 2.904765 2.726415 18 H 3.861127 5.550545 5.908395 4.956522 2.010173 19 H 1.102033 3.585409 5.462194 1.766102 2.849696 16 17 18 19 16 S 0.000000 17 O 1.454833 0.000000 18 H 3.591020 4.468829 0.000000 19 H 2.450921 3.583228 3.825915 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7998466 0.8584832 0.7087889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3116724905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000015 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700200638836E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001662969 0.000318138 0.001993150 2 6 0.000045930 -0.000575377 -0.000440674 3 6 0.001235832 -0.001504174 -0.002952504 4 6 0.000759088 -0.001560761 -0.002741229 5 6 -0.000391704 -0.000750699 -0.000734112 6 6 -0.001911813 0.000250976 0.001835217 7 1 -0.000151492 0.000126633 -0.000255056 8 1 -0.000233316 0.000097559 0.000358993 9 1 0.000000182 -0.000037836 -0.000005125 10 6 0.000342801 -0.000331489 -0.002970763 11 6 -0.000062634 -0.002049060 -0.000591277 12 1 -0.000058850 -0.000061923 -0.000051901 13 1 -0.000272969 0.000100100 0.000337410 14 1 -0.000050472 -0.000232604 -0.000239695 15 8 0.002496302 0.000792178 -0.000480435 16 16 0.003636526 0.000555966 0.007321344 17 8 -0.003457907 0.005364200 -0.000129873 18 1 -0.000016622 -0.000117814 -0.000369928 19 1 -0.000245914 -0.000384012 0.000116458 ------------------------------------------------------------------- Cartesian Forces: Max 0.007321344 RMS 0.001718397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004225954 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 = 0.26529 NET REACTION COORDINATE UP TO THIS POINT = 5.30724 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845532 0.149706 -0.693425 2 6 0 -1.939998 1.183547 -0.449201 3 6 0 -0.762847 0.917265 0.258949 4 6 0 -0.517082 -0.372578 0.774580 5 6 0 -1.462649 -1.389413 0.578548 6 6 0 -2.604439 -1.131864 -0.181427 7 1 0 0.666597 2.161046 1.343800 8 1 0 -3.734779 0.335544 -1.292928 9 1 0 -2.128310 2.180921 -0.843183 10 6 0 0.368859 1.893231 0.312578 11 6 0 0.834075 -0.650276 1.319566 12 1 0 -1.283097 -2.386519 0.975584 13 1 0 -3.309008 -1.937110 -0.387391 14 1 0 0.966234 -1.690874 1.655542 15 8 0 1.521555 1.312244 -0.335236 16 16 0 1.983319 -0.288131 -0.097559 17 8 0 1.687505 -1.279027 -1.121838 18 1 0 0.193650 2.818925 -0.268322 19 1 0 1.103500 -0.008048 2.173564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395874 0.000000 3 C 2.415313 1.399309 0.000000 4 C 2.801695 2.438002 1.410663 0.000000 5 C 2.428820 2.811451 2.431590 1.402312 0.000000 6 C 1.400960 2.423698 2.790039 2.418165 1.395556 7 H 4.531095 3.311298 2.183393 2.853832 4.210114 8 H 1.088439 2.156901 3.402807 3.889678 3.411814 9 H 2.159322 1.088778 2.162409 3.425430 3.900220 10 C 3.792655 2.532741 1.495375 2.476334 3.768410 11 C 4.269849 3.766553 2.476339 1.483156 2.523960 12 H 3.414561 3.899603 3.420411 2.164057 1.088162 13 H 2.159460 3.408300 3.879194 3.404818 2.154542 14 H 4.840964 4.597654 3.426745 2.171227 2.673998 15 O 4.533347 3.465819 2.393232 2.868163 4.127884 16 S 4.885136 4.204986 3.020183 2.649484 3.680305 17 O 4.772131 4.435705 3.568542 3.046022 3.581475 18 H 4.067194 2.694370 2.192992 3.431979 4.601155 19 H 4.882557 4.190665 2.829347 2.171710 3.322254 6 7 8 9 10 6 C 0.000000 7 H 4.885616 0.000000 8 H 2.160183 5.445815 0.000000 9 H 3.411622 3.548914 2.487656 0.000000 10 C 4.270333 1.106251 4.673744 2.766659 0.000000 11 C 3.782629 2.816411 5.354567 4.633453 2.774866 12 H 2.158420 4.961576 4.308888 4.988367 4.635170 13 H 1.089615 5.966351 2.483190 4.308129 5.356135 14 H 4.054214 3.876114 5.907568 5.550732 3.873786 15 O 4.798035 2.066538 5.431405 3.786043 1.444271 16 S 4.665452 3.132051 5.874906 4.853624 2.744638 17 O 4.396226 4.353817 5.660147 5.158423 3.722848 18 H 4.842064 1.804278 4.759155 2.475684 1.106821 19 H 4.534066 2.363125 5.961842 4.933249 2.760041 11 12 13 14 15 11 C 0.000000 12 H 2.759580 0.000000 13 H 4.662058 2.482737 0.000000 14 H 1.101449 2.450664 4.744670 0.000000 15 O 2.657533 4.823398 5.821972 3.645586 0.000000 16 S 1.860149 4.027946 5.550843 2.464856 1.682532 17 O 2.661601 3.801341 5.092899 2.898911 2.713110 18 H 3.868707 5.552003 5.907848 4.963510 2.009453 19 H 1.101980 3.576049 5.454356 1.766096 2.865661 16 17 18 19 16 S 0.000000 17 O 1.455516 0.000000 18 H 3.589690 4.444469 0.000000 19 H 2.451638 3.579961 3.844790 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079006 0.8573015 0.7077084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3500794628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000493 -0.000227 -0.000048 Rot= 1.000000 0.000043 -0.000074 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708244758507E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001687199 0.000281160 0.001888840 2 6 -0.000015641 -0.000631472 -0.000556577 3 6 0.000965347 -0.001328142 -0.002596329 4 6 0.000448524 -0.001302854 -0.002178022 5 6 -0.000466548 -0.000654332 -0.000702633 6 6 -0.001865884 0.000199335 0.001704422 7 1 -0.000145672 0.000109117 -0.000238509 8 1 -0.000224328 0.000090803 0.000346001 9 1 0.000009640 -0.000051436 -0.000047832 10 6 0.000343321 -0.000454452 -0.002690883 11 6 -0.000240002 -0.001556610 -0.000346271 12 1 -0.000047967 -0.000060803 -0.000071547 13 1 -0.000249668 0.000087675 0.000308714 14 1 -0.000049669 -0.000170787 -0.000167109 15 8 0.002621524 0.000505605 0.000064780 16 16 0.003426263 0.000428225 0.005962384 17 8 -0.002610568 0.004925478 -0.000418814 18 1 0.000007155 -0.000131656 -0.000349344 19 1 -0.000218628 -0.000284855 0.000088728 ------------------------------------------------------------------- Cartesian Forces: Max 0.005962384 RMS 0.001496512 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 = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004555445 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 = 0.26546 NET REACTION COORDINATE UP TO THIS POINT = 5.57270 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852882 0.150772 -0.685418 2 6 0 -1.940137 1.180891 -0.451803 3 6 0 -0.759006 0.911766 0.248250 4 6 0 -0.515570 -0.377763 0.765927 5 6 0 -1.464712 -1.392120 0.575759 6 6 0 -2.612476 -1.131011 -0.174243 7 1 0 0.659281 2.166883 1.333110 8 1 0 -3.747297 0.340060 -1.276106 9 1 0 -2.127690 2.178179 -0.846434 10 6 0 0.370206 1.891120 0.301356 11 6 0 0.832801 -0.656250 1.318137 12 1 0 -1.285426 -2.389635 0.971879 13 1 0 -3.322344 -1.933553 -0.372301 14 1 0 0.963711 -1.699133 1.648492 15 8 0 1.530225 1.313597 -0.334237 16 16 0 1.988704 -0.287506 -0.088568 17 8 0 1.680160 -1.263828 -1.123814 18 1 0 0.194037 2.812622 -0.286309 19 1 0 1.093438 -0.019599 2.178946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396003 0.000000 3 C 2.415609 1.399133 0.000000 4 C 2.801567 2.437551 1.410721 0.000000 5 C 2.428601 2.811103 2.431703 1.402126 0.000000 6 C 1.400737 2.423627 2.790482 2.418329 1.395723 7 H 4.524869 3.303795 2.182607 2.859579 4.213244 8 H 1.088449 2.156919 3.402998 3.889631 3.411752 9 H 2.159215 1.088804 2.162275 3.425125 3.899899 10 C 3.793525 2.531671 1.495685 2.479567 3.771192 11 C 4.271976 3.767885 2.477334 1.483441 2.524123 12 H 3.414267 3.899253 3.420527 2.163961 1.088159 13 H 2.159362 3.408310 3.879643 3.405000 2.154707 14 H 4.841040 4.597620 3.427131 2.170994 2.672499 15 O 4.548309 3.474887 2.396108 2.873384 4.137469 16 S 4.897885 4.209979 3.016887 2.647583 3.686135 17 O 4.768832 4.419819 3.544757 3.029433 3.577042 18 H 4.065519 2.691585 2.192554 3.433554 4.601572 19 H 4.879247 4.191013 2.833121 2.171131 3.316346 6 7 8 9 10 6 C 0.000000 7 H 4.883913 0.000000 8 H 2.160087 5.437207 0.000000 9 H 3.411393 3.538043 2.487253 0.000000 10 C 4.272688 1.106402 4.674185 2.763930 0.000000 11 C 3.784512 2.828500 5.357241 4.635069 2.781534 12 H 2.158423 4.967316 4.308768 4.988046 4.638489 13 H 1.089593 5.964506 2.483297 4.307939 5.358812 14 H 4.053916 3.890787 5.908061 5.551123 3.880328 15 O 4.812866 2.065596 5.448590 3.793440 1.443313 16 S 4.678643 3.132500 5.891163 4.857846 2.741895 17 O 4.398415 4.341480 5.661532 5.140435 3.701457 18 H 4.841623 1.804424 4.756824 2.471168 1.107046 19 H 4.528414 2.384247 5.958142 4.935466 2.774754 11 12 13 14 15 11 C 0.000000 12 H 2.758878 0.000000 13 H 4.664152 2.482713 0.000000 14 H 1.101761 2.448105 4.744346 0.000000 15 O 2.664027 4.831952 5.838909 3.650849 0.000000 16 S 1.857661 4.032794 5.567513 2.461845 1.683475 17 O 2.655239 3.801852 5.102779 2.896286 2.699821 18 H 3.874963 5.552956 5.907495 4.969083 2.008674 19 H 1.101929 3.568344 5.447128 1.766082 2.878243 16 17 18 19 16 S 0.000000 17 O 1.456070 0.000000 18 H 3.587579 4.418984 0.000000 19 H 2.452529 3.577789 3.861072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8162359 0.8555954 0.7064042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3678541906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000072 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715352041557E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001633561 0.000252120 0.001764297 2 6 -0.000069791 -0.000638638 -0.000620429 3 6 0.000759035 -0.001173742 -0.002322872 4 6 0.000252075 -0.001098696 -0.001802117 5 6 -0.000513581 -0.000555595 -0.000599948 6 6 -0.001769245 0.000174442 0.001602051 7 1 -0.000147707 0.000099931 -0.000224200 8 1 -0.000207725 0.000082607 0.000326576 9 1 0.000012211 -0.000058526 -0.000072489 10 6 0.000297874 -0.000482438 -0.002427106 11 6 -0.000308262 -0.001180423 -0.000273934 12 1 -0.000044447 -0.000054082 -0.000070307 13 1 -0.000225792 0.000078344 0.000284769 14 1 -0.000045320 -0.000125448 -0.000115169 15 8 0.002600495 0.000363411 0.000544709 16 16 0.003064823 0.000214743 0.004907741 17 8 -0.001852217 0.004445162 -0.000634609 18 1 0.000020678 -0.000137675 -0.000326902 19 1 -0.000189541 -0.000205496 0.000059937 ------------------------------------------------------------------- Cartesian Forces: Max 0.004907741 RMS 0.001310483 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005022126 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 = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 5.83822 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.860773 0.151816 -0.677069 2 6 0 -1.940517 1.177969 -0.454940 3 6 0 -0.755582 0.906305 0.237409 4 6 0 -0.514632 -0.382681 0.757727 5 6 0 -1.467207 -1.394682 0.573218 6 6 0 -2.620978 -1.130142 -0.166603 7 1 0 0.650850 2.173178 1.322224 8 1 0 -3.760456 0.344616 -1.258557 9 1 0 -2.126955 2.174884 -0.851131 10 6 0 0.371409 1.888758 0.289973 11 6 0 0.831170 -0.661405 1.316728 12 1 0 -1.287942 -2.392658 0.968183 13 1 0 -3.336021 -1.930010 -0.356573 14 1 0 0.961104 -1.705933 1.643000 15 8 0 1.539750 1.314734 -0.331494 16 16 0 1.994061 -0.287194 -0.080212 17 8 0 1.674495 -1.248527 -1.126706 18 1 0 0.194958 2.805543 -0.305339 19 1 0 1.083595 -0.028926 2.183035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396138 0.000000 3 C 2.416061 1.399007 0.000000 4 C 2.801553 2.437076 1.410770 0.000000 5 C 2.428354 2.810635 2.431814 1.401994 0.000000 6 C 1.400533 2.423539 2.791065 2.418631 1.395889 7 H 4.518249 3.296049 2.181706 2.865209 4.216255 8 H 1.088453 2.156954 3.403333 3.889696 3.411679 9 H 2.159071 1.088836 2.162146 3.424784 3.899467 10 C 3.794619 2.530833 1.496023 2.482599 3.773820 11 C 4.273991 3.768867 2.477988 1.483696 2.524488 12 H 3.413941 3.898783 3.420613 2.163863 1.088158 13 H 2.159301 3.408320 3.880227 3.405309 2.154891 14 H 4.841559 4.597570 3.427315 2.170830 2.671704 15 O 4.564690 3.485140 2.399795 2.878907 4.147436 16 S 4.911047 4.215214 3.014276 2.646658 3.692408 17 O 4.767787 4.405391 3.522696 3.015469 3.575107 18 H 4.064227 2.689170 2.192078 3.434880 4.601798 19 H 4.875541 4.190557 2.835964 2.170478 3.311101 6 7 8 9 10 6 C 0.000000 7 H 4.881945 0.000000 8 H 2.160020 5.428046 0.000000 9 H 3.411133 3.526992 2.486805 0.000000 10 C 4.275114 1.106582 4.674893 2.761486 0.000000 11 C 3.786464 2.840318 5.359776 4.636232 2.787282 12 H 2.158395 4.973039 4.308638 4.987612 4.641544 13 H 1.089571 5.962353 2.483474 4.307735 5.361534 14 H 4.054320 3.904697 5.909053 5.551354 3.885901 15 O 4.828692 2.064425 5.467426 3.801921 1.442479 16 S 4.692186 3.134401 5.907803 4.861987 2.739490 17 O 4.403056 4.330493 5.665172 5.123154 3.680702 18 H 4.841318 1.804628 4.755006 2.467165 1.107260 19 H 4.522979 2.403649 5.953899 4.936656 2.787186 11 12 13 14 15 11 C 0.000000 12 H 2.758506 0.000000 13 H 4.666345 2.482670 0.000000 14 H 1.101987 2.446462 4.744870 0.000000 15 O 2.669053 4.840429 5.856803 3.654844 0.000000 16 S 1.855745 4.037778 5.584353 2.459528 1.683958 17 O 2.650712 3.804422 5.114958 2.896449 2.687159 18 H 3.880154 5.553570 5.907276 4.973572 2.007899 19 H 1.101924 3.561921 5.440288 1.766067 2.887274 16 17 18 19 16 S 0.000000 17 O 1.456514 0.000000 18 H 3.585035 4.393081 0.000000 19 H 2.453148 3.576447 3.875034 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246766 0.8534869 0.7049022 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3671988980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000522 -0.000173 -0.000075 Rot= 1.000000 0.000101 -0.000075 0.000036 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721667118842E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.29D-02 Max=8.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001530681 0.000224868 0.001621719 2 6 -0.000117861 -0.000616066 -0.000648029 3 6 0.000598733 -0.001032922 -0.002101266 4 6 0.000128209 -0.000929037 -0.001541556 5 6 -0.000540166 -0.000456647 -0.000466735 6 6 -0.001648469 0.000164027 0.001520205 7 1 -0.000152301 0.000095017 -0.000213032 8 1 -0.000187025 0.000073320 0.000302011 9 1 0.000010061 -0.000061052 -0.000084522 10 6 0.000232281 -0.000455577 -0.002183903 11 6 -0.000331298 -0.000915539 -0.000270708 12 1 -0.000044379 -0.000044551 -0.000057326 13 1 -0.000202968 0.000071909 0.000265786 14 1 -0.000041974 -0.000093985 -0.000080468 15 8 0.002486719 0.000297415 0.000949111 16 16 0.002677778 0.000014955 0.004036439 17 8 -0.001202824 0.003951320 -0.000779251 18 1 0.000028914 -0.000139422 -0.000303968 19 1 -0.000162748 -0.000148034 0.000035492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004036439 RMS 0.001151556 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005775198 at pt 72 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 = 0.26555 NET REACTION COORDINATE UP TO THIS POINT = 6.10378 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868982 0.152822 -0.668540 2 6 0 -1.941160 1.174885 -0.458529 3 6 0 -0.752542 0.900930 0.226392 4 6 0 -0.514122 -0.387324 0.749780 5 6 0 -1.470112 -1.397020 0.571133 6 6 0 -2.629813 -1.129207 -0.158458 7 1 0 0.641138 2.180133 1.311168 8 1 0 -3.773899 0.349083 -1.240674 9 1 0 -2.126318 2.171201 -0.856910 10 6 0 0.372342 1.886339 0.278499 11 6 0 0.829295 -0.665978 1.315103 12 1 0 -1.290811 -2.395385 0.965091 13 1 0 -3.349948 -1.926411 -0.340085 14 1 0 0.958364 -1.711655 1.638579 15 8 0 1.549867 1.315799 -0.326939 16 16 0 1.999282 -0.287210 -0.072511 17 8 0 1.670599 -1.233406 -1.130403 18 1 0 0.196269 2.797862 -0.325320 19 1 0 1.074098 -0.036525 2.185850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396270 0.000000 3 C 2.416586 1.398922 0.000000 4 C 2.801563 2.436585 1.410807 0.000000 5 C 2.428093 2.810122 2.431939 1.401898 0.000000 6 C 1.400351 2.423453 2.791723 2.418974 1.396043 7 H 4.511117 3.287950 2.180697 2.870821 4.219129 8 H 1.088453 2.156996 3.403736 3.889775 3.411592 9 H 2.158909 1.088870 2.162035 3.424424 3.898989 10 C 3.795807 2.530152 1.496365 2.485451 3.776336 11 C 4.275807 3.769611 2.478447 1.483916 2.524912 12 H 3.413610 3.898266 3.420687 2.163773 1.088156 13 H 2.159264 3.408335 3.880886 3.405658 2.155077 14 H 4.842277 4.597523 3.427400 2.170721 2.671316 15 O 4.582078 3.496347 2.404034 2.884442 4.157667 16 S 4.924314 4.220641 3.012233 2.646391 3.699006 17 O 4.768935 4.392730 3.502555 3.003989 3.575760 18 H 4.063225 2.687080 2.191570 3.435973 4.601901 19 H 4.871476 4.189515 2.838117 2.169746 3.306246 6 7 8 9 10 6 C 0.000000 7 H 4.879616 0.000000 8 H 2.159968 5.418228 0.000000 9 H 3.410870 3.515601 2.486346 0.000000 10 C 4.277544 1.106784 4.675720 2.759276 0.000000 11 C 3.788323 2.852326 5.362065 4.637119 2.792432 12 H 2.158355 4.978710 4.308507 4.987130 4.644421 13 H 1.089549 5.959791 2.483681 4.307529 5.364248 14 H 4.055072 3.918397 5.910250 5.551513 3.890860 15 O 4.845221 2.063070 5.487435 3.811419 1.441747 16 S 4.705833 3.137977 5.924448 4.866172 2.737600 17 O 4.410111 4.321262 5.670889 5.107125 3.661049 18 H 4.841121 1.804881 4.753591 2.463676 1.107463 19 H 4.517599 2.422002 5.949188 4.937115 2.797830 11 12 13 14 15 11 C 0.000000 12 H 2.758297 0.000000 13 H 4.668448 2.482633 0.000000 14 H 1.102150 2.445375 4.745817 0.000000 15 O 2.672633 4.848884 5.875397 3.657679 0.000000 16 S 1.854133 4.042985 5.601146 2.457719 1.684145 17 O 2.647691 3.809361 5.129400 2.898838 2.675552 18 H 3.884572 5.553952 5.907168 4.977292 2.007173 19 H 1.101971 3.556300 5.433618 1.766058 2.892965 16 17 18 19 16 S 0.000000 17 O 1.456865 0.000000 18 H 3.582239 4.367257 0.000000 19 H 2.453365 3.575734 3.887198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330685 0.8510652 0.7032238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3492580547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000540 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 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) = -0.727303721465E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001402686 0.000198597 0.001467889 2 6 -0.000156845 -0.000579062 -0.000651806 3 6 0.000472104 -0.000905070 -0.001908229 4 6 0.000048020 -0.000785435 -0.001346300 5 6 -0.000553894 -0.000361023 -0.000327050 6 6 -0.001520888 0.000161586 0.001448992 7 1 -0.000156135 0.000091580 -0.000205124 8 1 -0.000165057 0.000063858 0.000273955 9 1 0.000005934 -0.000060749 -0.000088920 10 6 0.000164744 -0.000403972 -0.001963384 11 6 -0.000332160 -0.000739341 -0.000297185 12 1 -0.000045675 -0.000034243 -0.000039402 13 1 -0.000181710 0.000067662 0.000250029 14 1 -0.000039785 -0.000073216 -0.000060041 15 8 0.002317774 0.000269557 0.001271136 16 16 0.002318031 -0.000130213 0.003299699 17 8 -0.000667434 0.003468556 -0.000859696 18 1 0.000034511 -0.000139330 -0.000280990 19 1 -0.000138850 -0.000109743 0.000016429 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468556 RMS 0.001015913 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 = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006836687 at pt 72 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 = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 6.36934 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.877332 0.153776 -0.659991 2 6 0 -1.942059 1.171704 -0.462500 3 6 0 -0.749858 0.895678 0.215232 4 6 0 -0.513944 -0.391683 0.741999 5 6 0 -1.473418 -1.399069 0.569649 6 6 0 -2.638885 -1.128167 -0.149797 7 1 0 0.630124 2.187845 1.299936 8 1 0 -3.787329 0.353366 -1.222837 9 1 0 -2.125888 2.167247 -0.863513 10 6 0 0.372941 1.883980 0.266991 11 6 0 0.827251 -0.670205 1.313111 12 1 0 -1.294141 -2.397677 0.962995 13 1 0 -3.364051 -1.922699 -0.322782 14 1 0 0.955453 -1.716697 1.634696 15 8 0 1.560346 1.316879 -0.320597 16 16 0 2.004323 -0.287497 -0.065492 17 8 0 1.668470 -1.218691 -1.134759 18 1 0 0.197882 2.789689 -0.346155 19 1 0 1.065044 -0.042972 2.187515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396395 0.000000 3 C 2.417143 1.398876 0.000000 4 C 2.801554 2.436085 1.410829 0.000000 5 C 2.427821 2.809596 2.432080 1.401828 0.000000 6 C 1.400190 2.423378 2.792422 2.419315 1.396175 7 H 4.503444 3.279458 2.179594 2.876482 4.221867 8 H 1.088451 2.157038 3.404170 3.889823 3.411483 9 H 2.158740 1.088903 2.161951 3.424055 3.898497 10 C 3.796996 2.529569 1.496695 2.488140 3.778763 11 C 4.277384 3.770213 2.478831 1.484099 2.525283 12 H 3.413281 3.897732 3.420758 2.163691 1.088154 13 H 2.159248 3.408360 3.881587 3.406006 2.155253 14 H 4.842985 4.597463 3.427458 2.170645 2.671072 15 O 4.600107 3.508283 2.408644 2.889805 4.168049 16 S 4.937480 4.226206 3.010685 2.646614 3.705897 17 O 4.772147 4.381990 3.484443 2.994844 3.578967 18 H 4.062447 2.685285 2.191037 3.436845 4.601916 19 H 4.867169 4.188160 2.839866 2.168945 3.301557 6 7 8 9 10 6 C 0.000000 7 H 4.876893 0.000000 8 H 2.159925 5.407734 0.000000 9 H 3.410617 3.503789 2.485893 0.000000 10 C 4.279935 1.107002 4.676560 2.757250 0.000000 11 C 3.789978 2.864871 5.364054 4.637872 2.797254 12 H 2.158309 4.984309 4.308374 4.986628 4.647168 13 H 1.089527 5.956780 2.483895 4.307330 5.366913 14 H 4.055866 3.932347 5.911398 5.551642 3.895486 15 O 4.862198 2.061558 5.508178 3.821806 1.441108 16 S 4.719451 3.143268 5.940823 4.870446 2.736287 17 O 4.419463 4.313976 5.678456 5.092671 3.642782 18 H 4.841013 1.805178 4.752489 2.460691 1.107656 19 H 4.512180 2.439978 5.944166 4.937194 2.807234 11 12 13 14 15 11 C 0.000000 12 H 2.758087 0.000000 13 H 4.670321 2.482611 0.000000 14 H 1.102269 2.444501 4.746817 0.000000 15 O 2.674871 4.857327 5.894451 3.659460 0.000000 16 S 1.852704 4.048519 5.617786 2.456294 1.684107 17 O 2.645856 3.816758 5.145989 2.902806 2.665270 18 H 3.888462 5.554167 5.907158 4.980481 2.006522 19 H 1.102066 3.551034 5.426956 1.766062 2.895711 16 17 18 19 16 S 0.000000 17 O 1.457138 0.000000 18 H 3.579256 4.341846 0.000000 19 H 2.453177 3.575464 3.898131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412974 0.8483988 0.7013900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3151022682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732357067714E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001265799 0.000174667 0.001310715 2 6 -0.000183854 -0.000537096 -0.000640517 3 6 0.000371694 -0.000791870 -0.001730540 4 6 -0.000006108 -0.000664942 -0.001187584 5 6 -0.000559843 -0.000272794 -0.000194546 6 6 -0.001396037 0.000163770 0.001380929 7 1 -0.000157466 0.000088013 -0.000199955 8 1 -0.000143734 0.000055060 0.000244215 9 1 0.000001843 -0.000058917 -0.000089088 10 6 0.000105370 -0.000346116 -0.001765396 11 6 -0.000320224 -0.000627650 -0.000334715 12 1 -0.000047367 -0.000024352 -0.000020719 13 1 -0.000162210 0.000064975 0.000235819 14 1 -0.000038010 -0.000060300 -0.000050343 15 8 0.002117523 0.000259804 0.001507670 16 16 0.002005063 -0.000213603 0.002677739 17 8 -0.000241723 0.003016200 -0.000888107 18 1 0.000038627 -0.000138658 -0.000258033 19 1 -0.000117743 -0.000086191 0.000002457 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016200 RMS 0.000900666 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 = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008187714 at pt 72 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 = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 6.63493 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.885684 0.154677 -0.651567 2 6 0 -1.943179 1.168469 -0.466794 3 6 0 -0.747506 0.890569 0.204006 4 6 0 -0.514038 -0.395766 0.734365 5 6 0 -1.477124 -1.400786 0.568854 6 6 0 -2.648126 -1.126989 -0.140641 7 1 0 0.617909 2.196326 1.288501 8 1 0 -3.800508 0.357419 -1.205380 9 1 0 -2.125677 2.163095 -0.870765 10 6 0 0.373185 1.881740 0.255493 11 6 0 0.825101 -0.674296 1.310656 12 1 0 -1.298009 -2.399453 0.962120 13 1 0 -3.378272 -1.918822 -0.304690 14 1 0 0.952369 -1.721421 1.630850 15 8 0 1.570974 1.318021 -0.312589 16 16 0 2.009178 -0.287971 -0.059164 17 8 0 1.668033 -1.204537 -1.139620 18 1 0 0.199742 2.781089 -0.367720 19 1 0 1.056508 -0.048824 2.188196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396506 0.000000 3 C 2.417715 1.398870 0.000000 4 C 2.801517 2.435582 1.410832 0.000000 5 C 2.427537 2.809065 2.432234 1.401782 0.000000 6 C 1.400052 2.423314 2.793148 2.419639 1.396279 7 H 4.495259 3.270584 2.178414 2.882241 4.224484 8 H 1.088446 2.157077 3.404620 3.889830 3.411349 9 H 2.158564 1.088935 2.161900 3.423681 3.897996 10 C 3.798122 2.529032 1.497004 2.490687 3.781113 11 C 4.278720 3.770741 2.479228 1.484246 2.525530 12 H 3.412958 3.897192 3.420824 2.163618 1.088153 13 H 2.159251 3.408392 3.882316 3.406342 2.155413 14 H 4.843534 4.597366 3.427528 2.170575 2.670783 15 O 4.618449 3.520712 2.413490 2.894901 4.178486 16 S 4.950409 4.231845 3.009572 2.647250 3.713094 17 O 4.777237 4.373180 3.468375 2.987870 3.584608 18 H 4.061829 2.683742 2.190483 3.437511 4.601861 19 H 4.862771 4.186752 2.841467 2.168089 3.296871 6 7 8 9 10 6 C 0.000000 7 H 4.873792 0.000000 8 H 2.159888 5.396612 0.000000 9 H 3.410379 3.491533 2.485456 0.000000 10 C 4.282254 1.107230 4.677331 2.755346 0.000000 11 C 3.791372 2.878175 5.365737 4.638586 2.801949 12 H 2.158255 4.989834 4.308236 4.986115 4.649820 13 H 1.089507 5.953332 2.484109 4.307143 5.369498 14 H 4.056488 3.946873 5.912327 5.551749 3.899978 15 O 4.879389 2.059912 5.529253 3.832876 1.440553 16 S 4.732977 3.150168 5.956743 4.874777 2.735531 17 O 4.430937 4.308642 5.687615 5.079908 3.626028 18 H 4.840970 1.805513 4.751615 2.458159 1.107838 19 H 4.506688 2.458153 5.939023 4.937219 2.815910 11 12 13 14 15 11 C 0.000000 12 H 2.757760 0.000000 13 H 4.671888 2.482601 0.000000 14 H 1.102357 2.443589 4.747603 0.000000 15 O 2.675925 4.865753 5.913733 3.660305 0.000000 16 S 1.851403 4.054487 5.634232 2.455153 1.683881 17 O 2.644909 3.826557 5.164543 2.907722 2.656445 18 H 3.892005 5.554255 5.907226 4.983305 2.005962 19 H 1.102198 3.545768 5.420207 1.766087 2.896008 16 17 18 19 16 S 0.000000 17 O 1.457346 0.000000 18 H 3.576086 4.317050 0.000000 19 H 2.452632 3.575472 3.908345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492878 0.8455435 0.6994246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2660731394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000171 -0.000076 0.000031 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) = -0.736907095499E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.36D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001129752 0.000154360 0.001157121 2 6 -0.000197772 -0.000495114 -0.000619754 3 6 0.000292806 -0.000694355 -0.001562726 4 6 -0.000044095 -0.000566233 -0.001050702 5 6 -0.000560193 -0.000195076 -0.000076614 6 6 -0.001278280 0.000168888 0.001311693 7 1 -0.000155636 0.000083518 -0.000196616 8 1 -0.000124079 0.000047434 0.000214465 9 1 -0.000001158 -0.000056360 -0.000087002 10 6 0.000058396 -0.000291984 -0.001588404 11 6 -0.000300577 -0.000559849 -0.000372179 12 1 -0.000048998 -0.000015465 -0.000003583 13 1 -0.000144528 0.000063369 0.000222093 14 1 -0.000036063 -0.000052840 -0.000047672 15 8 0.001901273 0.000256908 0.001660557 16 16 0.001741542 -0.000244298 0.002160091 17 8 0.000084718 0.002607873 -0.000878497 18 1 0.000041714 -0.000137824 -0.000235131 19 1 -0.000099317 -0.000072952 -0.000007142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607873 RMS 0.000802784 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 = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009799449 at pt 72 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 = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 6.90053 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.893929 0.155539 -0.643382 2 6 0 -1.944464 1.165201 -0.471362 3 6 0 -0.745452 0.885597 0.192809 4 6 0 -0.514364 -0.399604 0.726901 5 6 0 -1.481228 -1.402154 0.568792 6 6 0 -2.657484 -1.125641 -0.131040 7 1 0 0.604673 2.205516 1.276826 8 1 0 -3.813259 0.361239 -1.188565 9 1 0 -2.125629 2.158792 -0.878550 10 6 0 0.373089 1.879633 0.244043 11 6 0 0.822898 -0.678421 1.307694 12 1 0 -1.302465 -2.400684 0.962564 13 1 0 -3.392562 -1.914731 -0.285887 14 1 0 0.949144 -1.726124 1.626640 15 8 0 1.581557 1.319241 -0.303114 16 16 0 2.013861 -0.288538 -0.053505 17 8 0 1.669159 -1.191023 -1.144843 18 1 0 0.201805 2.772103 -0.389869 19 1 0 1.048530 -0.054553 2.188076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396601 0.000000 3 C 2.418296 1.398904 0.000000 4 C 2.801462 2.435084 1.410814 0.000000 5 C 2.427240 2.808526 2.432392 1.401760 0.000000 6 C 1.399937 2.423257 2.793890 2.419950 1.396353 7 H 4.486627 3.261367 2.177181 2.888133 4.227006 8 H 1.088441 2.157111 3.405082 3.889807 3.411191 9 H 2.158382 1.088965 2.161880 3.423308 3.897485 10 C 3.799136 2.528492 1.497287 2.493120 3.783396 11 C 4.279836 3.771243 2.479686 1.484362 2.525622 12 H 3.412638 3.896645 3.420881 2.163553 1.088153 13 H 2.159271 3.408426 3.883063 3.406666 2.155553 14 H 4.843848 4.597210 3.427624 2.170493 2.670339 15 O 4.636805 3.533392 2.418461 2.899697 4.188898 16 S 4.963020 4.237487 3.008832 2.648262 3.720624 17 O 4.783980 4.366193 3.454273 2.982874 3.592500 18 H 4.061311 2.682395 2.189912 3.437993 4.601744 19 H 4.858423 4.185501 2.843122 2.167194 3.292080 6 7 8 9 10 6 C 0.000000 7 H 4.870356 0.000000 8 H 2.159858 5.384945 0.000000 9 H 3.410153 3.478847 2.485035 0.000000 10 C 4.284476 1.107462 4.677969 2.753495 0.000000 11 C 3.792495 2.892347 5.367136 4.639316 2.806657 12 H 2.158190 4.995299 4.308093 4.985592 4.652405 13 H 1.089486 5.949487 2.484321 4.306966 5.371979 14 H 4.056819 3.962174 5.912947 5.551826 3.904471 15 O 4.896583 2.058154 5.550300 3.844372 1.440074 16 S 4.746390 3.158465 5.972093 4.879088 2.735258 17 O 4.444312 4.305124 5.698099 5.068786 3.610780 18 H 4.840964 1.805878 4.750885 2.455994 1.108009 19 H 4.501118 2.476953 5.933934 4.937446 2.824280 11 12 13 14 15 11 C 0.000000 12 H 2.757258 0.000000 13 H 4.673122 2.482597 0.000000 14 H 1.102427 2.442493 4.748025 0.000000 15 O 2.675990 4.874153 5.933020 3.660347 0.000000 16 S 1.850207 4.060982 5.650479 2.454212 1.683492 17 O 2.644590 3.838618 5.184841 2.913051 2.649077 18 H 3.895329 5.554244 5.907342 4.985866 2.005504 19 H 1.102358 3.540252 5.413322 1.766136 2.894383 16 17 18 19 16 S 0.000000 17 O 1.457504 0.000000 18 H 3.572704 4.292957 0.000000 19 H 2.451794 3.575625 3.918255 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569995 0.8425460 0.6973541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2038754142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.741019251906E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000999815 0.000138299 0.001012184 2 6 -0.000199729 -0.000455252 -0.000592925 3 6 0.000231786 -0.000612257 -0.001403514 4 6 -0.000071188 -0.000487209 -0.000928704 5 6 -0.000555524 -0.000129426 0.000023041 6 6 -0.001168760 0.000175615 0.001239588 7 1 -0.000150680 0.000077851 -0.000194108 8 1 -0.000106496 0.000041143 0.000186007 9 1 -0.000002767 -0.000053537 -0.000083693 10 6 0.000024557 -0.000246020 -0.001430227 11 6 -0.000276651 -0.000519841 -0.000402702 12 1 -0.000050280 -0.000007830 0.000010909 13 1 -0.000128576 0.000062494 0.000208356 14 1 -0.000033721 -0.000048859 -0.000048911 15 8 0.001679729 0.000254332 0.001736684 16 16 0.001522018 -0.000237365 0.001737569 17 8 0.000325629 0.002250983 -0.000843875 18 1 0.000043950 -0.000136775 -0.000212435 19 1 -0.000083482 -0.000066346 -0.000013244 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250983 RMS 0.000719080 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 = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011632961 at pt 72 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.16616 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901992 0.156381 -0.635516 2 6 0 -1.945845 1.161913 -0.476160 3 6 0 -0.743657 0.880740 0.181728 4 6 0 -0.514889 -0.403241 0.719636 5 6 0 -1.485722 -1.403177 0.569463 6 6 0 -2.666922 -1.124098 -0.121052 7 1 0 0.590633 2.215314 1.264877 8 1 0 -3.825464 0.364855 -1.172570 9 1 0 -2.125651 2.154370 -0.886782 10 6 0 0.372691 1.877641 0.232663 11 6 0 0.820682 -0.682710 1.304226 12 1 0 -1.307534 -2.401379 0.964333 13 1 0 -3.406888 -1.910379 -0.266479 14 1 0 0.945826 -1.731029 1.621781 15 8 0 1.591927 1.320537 -0.292421 16 16 0 2.018393 -0.289119 -0.048458 17 8 0 1.671688 -1.178150 -1.150312 18 1 0 0.204039 2.762753 -0.412454 19 1 0 1.041117 -0.060525 2.187334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396677 0.000000 3 C 2.418883 1.398975 0.000000 4 C 2.801405 2.434598 1.410775 0.000000 5 C 2.426935 2.807976 2.432545 1.401763 0.000000 6 C 1.399841 2.423200 2.794637 2.420255 1.396398 7 H 4.477625 3.251859 2.175920 2.894183 4.229460 8 H 1.088435 2.157141 3.405554 3.889772 3.411013 9 H 2.158194 1.088996 2.161887 3.422939 3.896960 10 C 3.800002 2.527905 1.497544 2.495469 3.785618 11 C 4.280767 3.771748 2.480228 1.484452 2.525560 12 H 3.412322 3.896089 3.420925 2.163496 1.088154 13 H 2.159306 3.408458 3.883817 3.406984 2.155674 14 H 4.843904 4.596981 3.427746 2.170386 2.669698 15 O 4.654920 3.546089 2.423466 2.904194 4.199212 16 S 4.975268 4.243066 3.008401 2.649626 3.728509 17 O 4.792133 4.360840 3.441984 2.979650 3.602430 18 H 4.060832 2.681184 2.189327 3.438314 4.601568 19 H 4.854238 4.184554 2.844969 2.166274 3.287117 6 7 8 9 10 6 C 0.000000 7 H 4.866635 0.000000 8 H 2.159836 5.372826 0.000000 9 H 3.409936 3.465769 2.484633 0.000000 10 C 4.286583 1.107695 4.678430 2.751626 0.000000 11 C 3.793365 2.907407 5.368295 4.640088 2.811466 12 H 2.158111 5.000722 4.307943 4.985057 4.654945 13 H 1.089466 5.945298 2.484531 4.306800 5.374333 14 H 4.056819 3.978337 5.913235 5.551864 3.909045 15 O 4.913593 2.056305 5.571007 3.856025 1.439658 16 S 4.759689 3.167891 5.986817 4.883291 2.735364 17 O 4.459353 4.303187 5.709645 5.059143 3.596926 18 H 4.840964 1.806262 4.750220 2.454093 1.108170 19 H 4.495485 2.496659 5.929040 4.938053 2.832671 11 12 13 14 15 11 C 0.000000 12 H 2.756566 0.000000 13 H 4.674038 2.482592 0.000000 14 H 1.102486 2.441155 4.748032 0.000000 15 O 2.675275 4.882516 5.952112 3.659736 0.000000 16 S 1.849103 4.068068 5.666541 2.453407 1.682969 17 O 2.644698 3.852762 5.206654 2.918399 2.643062 18 H 3.898519 5.554156 5.907475 4.988230 2.005150 19 H 1.102536 3.534330 5.406283 1.766215 2.891351 16 17 18 19 16 S 0.000000 17 O 1.457622 0.000000 18 H 3.569075 4.269561 0.000000 19 H 2.450733 3.575834 3.928167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8644217 0.8394463 0.6952059 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1304902136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744745511802E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000878739 0.000126134 0.000879105 2 6 -0.000192199 -0.000418150 -0.000561971 3 6 0.000185198 -0.000543767 -0.001253371 4 6 -0.000090364 -0.000424936 -0.000818408 5 6 -0.000545533 -0.000075889 0.000103271 6 6 -0.001067046 0.000182823 0.001164343 7 1 -0.000143044 0.000071099 -0.000191605 8 1 -0.000091011 0.000036099 0.000159724 9 1 -0.000003140 -0.000050665 -0.000079667 10 6 0.000002594 -0.000209290 -0.001288526 11 6 -0.000250988 -0.000495819 -0.000422791 12 1 -0.000050997 -0.000001473 0.000022367 13 1 -0.000114154 0.000062041 0.000194457 14 1 -0.000031026 -0.000046809 -0.000051791 15 8 0.001461142 0.000248596 0.001746912 16 16 0.001338238 -0.000208042 0.001399346 17 8 0.000495717 0.001947003 -0.000794464 18 1 0.000045433 -0.000135311 -0.000190195 19 1 -0.000070081 -0.000063644 -0.000016737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001947003 RMS 0.000646523 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 = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013641104 at pt 72 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43181 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.909820 0.157226 -0.628014 2 6 0 -1.947259 1.158610 -0.481148 3 6 0 -0.742079 0.875969 0.170836 4 6 0 -0.515590 -0.406728 0.712602 5 6 0 -1.490588 -1.403875 0.570840 6 6 0 -2.676409 -1.122339 -0.110741 7 1 0 0.576015 2.225597 1.252615 8 1 0 -3.837060 0.368311 -1.157492 9 1 0 -2.125650 2.149847 -0.895399 10 6 0 0.372038 1.875732 0.221361 11 6 0 0.818483 -0.687254 1.300280 12 1 0 -1.313217 -2.401570 0.967365 13 1 0 -3.421223 -1.905726 -0.246576 14 1 0 0.942464 -1.736292 1.616105 15 8 0 1.601947 1.321887 -0.280777 16 16 0 2.022798 -0.289653 -0.043948 17 8 0 1.675454 -1.165859 -1.155944 18 1 0 0.206420 2.753052 -0.435340 19 1 0 1.034243 -0.067001 2.186136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396733 0.000000 3 C 2.419473 1.399081 0.000000 4 C 2.801363 2.434132 1.410716 0.000000 5 C 2.426625 2.807411 2.432685 1.401791 0.000000 6 C 1.399764 2.423136 2.795380 2.420564 1.396420 7 H 4.468330 3.242115 2.174653 2.900406 4.231871 8 H 1.088429 2.157165 3.406035 3.889743 3.410822 9 H 2.157998 1.089026 2.161918 3.422577 3.896421 10 C 3.800696 2.527236 1.497777 2.497764 3.787787 11 C 4.281554 3.772271 2.480859 1.484524 2.525359 12 H 3.412010 3.895520 3.420952 2.163448 1.088158 13 H 2.159352 3.408482 3.884568 3.407303 2.155777 14 H 4.843714 4.596675 3.427884 2.170248 2.668861 15 O 4.672585 3.558605 2.428427 2.908415 4.209370 16 S 4.987139 4.248525 3.008215 2.651318 3.736755 17 O 4.801459 4.356897 3.431308 2.977989 3.614174 18 H 4.060344 2.680052 2.188731 3.438500 4.601334 19 H 4.850293 4.184003 2.847094 2.165340 3.281948 6 7 8 9 10 6 C 0.000000 7 H 4.862683 0.000000 8 H 2.159823 5.360351 0.000000 9 H 3.409724 3.452347 2.484248 0.000000 10 C 4.288560 1.107925 4.678681 2.749679 0.000000 11 C 3.794015 2.923314 5.369259 4.640912 2.816429 12 H 2.158017 5.006120 4.307789 4.984509 4.657458 13 H 1.089446 5.940818 2.484740 4.306640 5.376543 14 H 4.056498 3.995369 5.913209 5.551850 3.913746 15 O 4.930262 2.054390 5.591130 3.867590 1.439293 16 S 4.772880 3.178166 6.000903 4.887305 2.735743 17 O 4.475831 4.302546 5.722018 5.050760 3.584291 18 H 4.840943 1.806655 4.749550 2.452358 1.108321 19 H 4.489802 2.517427 5.924435 4.939149 2.841314 11 12 13 14 15 11 C 0.000000 12 H 2.755695 0.000000 13 H 4.674670 2.482580 0.000000 14 H 1.102541 2.439581 4.747636 0.000000 15 O 2.673987 4.890825 5.970836 3.658625 0.000000 16 S 1.848083 4.075775 5.682439 2.452684 1.682339 17 O 2.645090 3.868795 5.229768 2.923512 2.638219 18 H 3.901628 5.554008 5.907592 4.990430 2.004899 19 H 1.102726 3.527914 5.399089 1.766321 2.887379 16 17 18 19 16 S 0.000000 17 O 1.457711 0.000000 18 H 3.565175 4.246787 0.000000 19 H 2.449507 3.576050 3.938290 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715652 0.8362771 0.6930066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0479949581 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748126316008E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000767744 0.000117109 0.000759470 2 6 -0.000178403 -0.000383764 -0.000528038 3 6 0.000149859 -0.000486374 -0.001113042 4 6 -0.000103430 -0.000375797 -0.000718336 5 6 -0.000530005 -0.000033516 0.000164497 6 6 -0.000971995 0.000189309 0.001086472 7 1 -0.000133373 0.000063531 -0.000188580 8 1 -0.000077479 0.000032081 0.000136104 9 1 -0.000002649 -0.000047844 -0.000075155 10 6 -0.000009620 -0.000180983 -0.001161105 11 6 -0.000225366 -0.000479573 -0.000431514 12 1 -0.000050995 0.000003690 0.000030818 13 1 -0.000101002 0.000061739 0.000180403 14 1 -0.000028141 -0.000045556 -0.000054872 15 8 0.001251966 0.000238498 0.001704436 16 16 0.001182115 -0.000168833 0.001132933 17 8 0.000608878 0.001692514 -0.000737377 18 1 0.000046264 -0.000133265 -0.000168688 19 1 -0.000058880 -0.000062967 -0.000018425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704436 RMS 0.000582534 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 = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015787753 at pt 72 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.69749 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.917386 0.158098 -0.620893 2 6 0 -1.948652 1.155294 -0.486291 3 6 0 -0.740681 0.871252 0.160183 4 6 0 -0.516444 -0.410115 0.705817 5 6 0 -1.495798 -1.404273 0.572875 6 6 0 -2.685922 -1.120351 -0.100165 7 1 0 0.561025 2.236247 1.240008 8 1 0 -3.848022 0.371655 -1.143364 9 1 0 -2.125544 2.145236 -0.904344 10 6 0 0.371184 1.873866 0.210134 11 6 0 0.816318 -0.692110 1.295905 12 1 0 -1.319489 -2.401302 0.971561 13 1 0 -3.435545 -1.900742 -0.226282 14 1 0 0.939096 -1.742008 1.609530 15 8 0 1.611517 1.323264 -0.268434 16 16 0 2.027097 -0.290102 -0.039883 17 8 0 1.680298 -1.154054 -1.161682 18 1 0 0.208935 2.743006 -0.458420 19 1 0 1.027866 -0.074151 2.184621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396769 0.000000 3 C 2.420065 1.399215 0.000000 4 C 2.801348 2.433690 1.410638 0.000000 5 C 2.426314 2.806830 2.432804 1.401841 0.000000 6 C 1.399701 2.423060 2.796109 2.420884 1.396421 7 H 4.458811 3.232188 2.173400 2.906807 4.234262 8 H 1.088424 2.157184 3.406524 3.889736 3.410625 9 H 2.157794 1.089056 2.161966 3.422227 3.895866 10 C 3.801204 2.526458 1.497989 2.500030 3.789907 11 C 4.282233 3.772822 2.481575 1.484581 2.525040 12 H 3.411702 3.894939 3.420960 2.163407 1.088164 13 H 2.159405 3.408492 3.885307 3.407629 2.155865 14 H 4.843309 4.596293 3.428029 2.170077 2.667850 15 O 4.689648 3.570781 2.433282 2.912385 4.219321 16 S 4.998636 4.253825 3.008216 2.653313 3.745349 17 O 4.811745 4.354138 3.422036 2.977696 3.627517 18 H 4.059806 2.678952 2.188127 3.438574 4.601044 19 H 4.846634 4.183893 2.849542 2.164399 3.276557 6 7 8 9 10 6 C 0.000000 7 H 4.858546 0.000000 8 H 2.159820 5.347603 0.000000 9 H 3.409513 3.438631 2.483878 0.000000 10 C 4.290398 1.108152 4.678706 2.747609 0.000000 11 C 3.794481 2.939996 5.370075 4.641787 2.821573 12 H 2.157909 5.011512 4.307630 4.983949 4.659957 13 H 1.089427 5.936098 2.484948 4.306485 5.378597 14 H 4.055893 4.013227 5.912910 5.551778 3.918593 15 O 4.946468 2.052430 5.610493 3.878872 1.438964 16 S 4.785968 3.189032 6.014368 4.891072 2.736295 17 O 4.493532 4.302909 5.735019 5.043408 3.572668 18 H 4.840874 1.807050 4.748826 2.450708 1.108465 19 H 4.484083 2.539325 5.920178 4.940787 2.850368 11 12 13 14 15 11 C 0.000000 12 H 2.754670 0.000000 13 H 4.675061 2.482555 0.000000 14 H 1.102597 2.437803 4.746882 0.000000 15 O 2.672308 4.899059 5.989059 3.657156 0.000000 16 S 1.847140 4.084094 5.698190 2.452007 1.681633 17 O 2.645674 3.886525 5.253986 2.928256 2.634336 18 H 3.904689 5.553812 5.907666 4.992484 2.004744 19 H 1.102924 3.520969 5.391746 1.766453 2.882862 16 17 18 19 16 S 0.000000 17 O 1.457777 0.000000 18 H 3.560987 4.224519 0.000000 19 H 2.448166 3.576255 3.948757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784546 0.8330650 0.6907792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9583780971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751193110650E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000667252 0.000110164 0.000653685 2 6 -0.000161338 -0.000351721 -0.000491757 3 6 0.000122892 -0.000437337 -0.000983150 4 6 -0.000111674 -0.000336368 -0.000627710 5 6 -0.000508851 -0.000000811 0.000208175 6 6 -0.000882501 0.000194097 0.001006679 7 1 -0.000122361 0.000055480 -0.000184821 8 1 -0.000065702 0.000028831 0.000115327 9 1 -0.000001702 -0.000045096 -0.000070261 10 6 -0.000014398 -0.000159409 -0.001046087 11 6 -0.000200877 -0.000465693 -0.000429625 12 1 -0.000050186 0.000007788 0.000036506 13 1 -0.000088874 0.000061347 0.000166267 14 1 -0.000025247 -0.000044345 -0.000057347 15 8 0.001056970 0.000224346 0.001623063 16 16 0.001046938 -0.000128533 0.000925162 17 8 0.000677190 0.001480950 -0.000676988 18 1 0.000046560 -0.000130597 -0.000148150 19 1 -0.000049586 -0.000063093 -0.000018967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623063 RMS 0.000525121 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 = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018062314 at pt 72 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.96318 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.924680 0.159014 -0.614146 2 6 0 -1.949988 1.151969 -0.491551 3 6 0 -0.739427 0.866565 0.149801 4 6 0 -0.517433 -0.413439 0.699293 5 6 0 -1.501317 -1.404403 0.575508 6 6 0 -2.695437 -1.118128 -0.089377 7 1 0 0.545834 2.247163 1.227020 8 1 0 -3.858361 0.374931 -1.130164 9 1 0 -2.125282 2.140548 -0.913562 10 6 0 0.370177 1.872006 0.198967 11 6 0 0.814197 -0.697310 1.291155 12 1 0 -1.326308 -2.400622 0.976799 13 1 0 -3.449832 -1.895412 -0.205697 14 1 0 0.935750 -1.748227 1.602039 15 8 0 1.620572 1.324638 -0.255612 16 16 0 2.031306 -0.290446 -0.036176 17 8 0 1.686073 -1.142626 -1.167488 18 1 0 0.211576 2.732613 -0.481619 19 1 0 1.021933 -0.082072 2.182903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396786 0.000000 3 C 2.420655 1.399373 0.000000 4 C 2.801368 2.433275 1.410544 0.000000 5 C 2.426007 2.806235 2.432899 1.401913 0.000000 6 C 1.399652 2.422969 2.796818 2.421217 1.396405 7 H 4.449126 3.222121 2.172175 2.913389 4.236653 8 H 1.088419 2.157197 3.407017 3.889762 3.410426 9 H 2.157583 1.089087 2.162029 3.421890 3.895297 10 C 3.801523 2.525557 1.498182 2.502286 3.791982 11 C 4.282833 3.773406 2.482366 1.484628 2.524626 12 H 3.411398 3.894346 3.420945 2.163374 1.088171 13 H 2.159463 3.408485 3.886025 3.407964 2.155941 14 H 4.842722 4.595839 3.428170 2.169872 2.666697 15 O 4.706011 3.582511 2.437988 2.916131 4.229021 16 S 5.009776 4.258947 3.008359 2.655581 3.754262 17 O 4.822809 4.352355 3.413964 2.978594 3.642255 18 H 4.059196 2.677852 2.187517 3.438553 4.600697 19 H 4.843280 4.184241 2.852333 2.163457 3.270943 6 7 8 9 10 6 C 0.000000 7 H 4.854268 0.000000 8 H 2.159828 5.334651 0.000000 9 H 3.409301 3.424663 2.483522 0.000000 10 C 4.292090 1.108373 4.678500 2.745387 0.000000 11 C 3.794797 2.957372 5.370781 4.642709 2.826908 12 H 2.157786 5.016914 4.307469 4.983378 4.662449 13 H 1.089409 5.931184 2.485155 4.306330 5.380489 14 H 4.055050 4.031849 5.912379 5.551642 3.923591 15 O 4.962124 2.050442 5.628987 3.889734 1.438659 16 S 4.798957 3.200274 6.027248 4.894564 2.736940 17 O 4.512267 4.304008 5.748489 5.036878 3.561851 18 H 4.840742 1.807439 4.748016 2.449085 1.108601 19 H 4.478338 2.562365 5.916294 4.942984 2.859931 11 12 13 14 15 11 C 0.000000 12 H 2.753516 0.000000 13 H 4.675249 2.482517 0.000000 14 H 1.102656 2.435867 4.745829 0.000000 15 O 2.670394 4.907189 6.006680 3.655454 0.000000 16 S 1.846267 4.092985 5.713801 2.451350 1.680878 17 O 2.646394 3.905759 5.279133 2.932578 2.631198 18 H 3.907717 5.553573 5.907677 4.994395 2.004680 19 H 1.103126 3.513488 5.384263 1.766608 2.878116 16 17 18 19 16 S 0.000000 17 O 1.457828 0.000000 18 H 3.556504 4.202622 0.000000 19 H 2.446746 3.576448 3.959647 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8851206 0.8298313 0.6885427 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8634145995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753970873519E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577091 0.000104551 0.000561311 2 6 -0.000143656 -0.000321639 -0.000453631 3 6 0.000102079 -0.000394368 -0.000863873 4 6 -0.000115946 -0.000303512 -0.000546074 5 6 -0.000482528 0.000023748 0.000236159 6 6 -0.000797533 0.000196288 0.000925859 7 1 -0.000110645 0.000047262 -0.000180376 8 1 -0.000055483 0.000026120 0.000097352 9 1 -0.000000653 -0.000042406 -0.000065031 10 6 -0.000013864 -0.000142661 -0.000941959 11 6 -0.000178084 -0.000450840 -0.000418754 12 1 -0.000048554 0.000010959 0.000039779 13 1 -0.000077577 0.000060674 0.000152144 14 1 -0.000022476 -0.000042728 -0.000058841 15 8 0.000879256 0.000207260 0.001515805 16 16 0.000927637 -0.000092425 0.000763398 17 8 0.000710559 0.001304375 -0.000615666 18 1 0.000046451 -0.000127395 -0.000128740 19 1 -0.000041892 -0.000063262 -0.000018863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515805 RMS 0.000472859 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 = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020493843 at pt 72 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 8.22889 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931705 0.159988 -0.607750 2 6 0 -1.951249 1.148637 -0.496892 3 6 0 -0.738293 0.861889 0.139705 4 6 0 -0.518539 -0.416730 0.693030 5 6 0 -1.507105 -1.404291 0.578670 6 6 0 -2.704932 -1.115674 -0.078430 7 1 0 0.530577 2.258274 1.213613 8 1 0 -3.868109 0.378175 -1.117837 9 1 0 -2.124840 2.135796 -0.922994 10 6 0 0.369062 1.870121 0.187835 11 6 0 0.812121 -0.702862 1.286081 12 1 0 -1.333609 -2.399578 0.982944 13 1 0 -3.464054 -1.889733 -0.184912 14 1 0 0.932438 -1.754962 1.593654 15 8 0 1.629078 1.325981 -0.242488 16 16 0 2.035437 -0.290683 -0.032747 17 8 0 1.692649 -1.131473 -1.173337 18 1 0 0.214344 2.721864 -0.504902 19 1 0 1.016392 -0.090807 2.181066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396785 0.000000 3 C 2.421241 1.399551 0.000000 4 C 2.801428 2.432888 1.410435 0.000000 5 C 2.425704 2.805626 2.432967 1.402005 0.000000 6 C 1.399614 2.422860 2.797500 2.421567 1.396377 7 H 4.439320 3.211944 2.170991 2.920153 4.239066 8 H 1.088415 2.157205 3.407512 3.889824 3.410228 9 H 2.157366 1.089119 2.162101 3.421567 3.894715 10 C 3.801654 2.524527 1.498361 2.504545 3.794012 11 C 4.283380 3.774024 2.483225 1.484668 2.524133 12 H 3.411099 3.893742 3.420909 2.163348 1.088180 13 H 2.159524 3.408460 3.886717 3.408310 2.156005 14 H 4.841984 4.595315 3.428296 2.169636 2.665433 15 O 4.721620 3.593733 2.442519 2.919674 4.238435 16 S 5.020581 4.263888 3.008611 2.658089 3.763451 17 O 4.834502 4.351377 3.406912 2.980527 3.658195 18 H 4.058499 2.676734 2.186903 3.438449 4.600290 19 H 4.840233 4.185041 2.855468 2.162519 3.265111 6 7 8 9 10 6 C 0.000000 7 H 4.849888 0.000000 8 H 2.159845 5.321548 0.000000 9 H 3.409084 3.410473 2.483180 0.000000 10 C 4.293636 1.108589 4.678066 2.743003 0.000000 11 C 3.794992 2.975373 5.371407 4.643677 2.832436 12 H 2.157649 5.022348 4.307305 4.982797 4.664936 13 H 1.089391 5.926121 2.485360 4.306175 5.382214 14 H 4.054012 4.051170 5.911658 5.551437 3.928734 15 O 4.977172 2.048439 5.646560 3.900101 1.438369 16 S 4.811839 3.211728 6.039590 4.897780 2.737616 17 O 4.531864 4.305615 5.762304 5.030998 3.551653 18 H 4.840532 1.807820 4.747104 2.447460 1.108732 19 H 4.472574 2.586535 5.912787 4.945734 2.870060 11 12 13 14 15 11 C 0.000000 12 H 2.752253 0.000000 13 H 4.675271 2.482463 0.000000 14 H 1.102720 2.433817 4.744534 0.000000 15 O 2.668361 4.915180 6.023631 3.653620 0.000000 16 S 1.845454 4.102382 5.729269 2.450694 1.680096 17 O 2.647220 3.926307 5.305048 2.936478 2.628613 18 H 3.910717 5.553289 5.907609 4.996155 2.004700 19 H 1.103329 3.505485 5.376651 1.766780 2.873376 16 17 18 19 16 S 0.000000 17 O 1.457868 0.000000 18 H 3.551725 4.180957 0.000000 19 H 2.445275 3.576636 3.970998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915947 0.8265930 0.6863113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7646160469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756480187836E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-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=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000496900 0.000099357 0.000481507 2 6 -0.000126888 -0.000293053 -0.000413993 3 6 0.000085530 -0.000355461 -0.000755261 4 6 -0.000117006 -0.000275162 -0.000472992 5 6 -0.000451382 0.000041674 0.000250611 6 6 -0.000716610 0.000195550 0.000844710 7 1 -0.000098757 0.000039130 -0.000175471 8 1 -0.000046640 0.000023770 0.000082014 9 1 0.000000246 -0.000039739 -0.000059514 10 6 -0.000009711 -0.000128987 -0.000847556 11 6 -0.000157158 -0.000433174 -0.000400813 12 1 -0.000046142 0.000013325 0.000041011 13 1 -0.000066985 0.000059578 0.000138139 14 1 -0.000019904 -0.000040486 -0.000059241 15 8 0.000720323 0.000188662 0.001393910 16 16 0.000820613 -0.000062998 0.000636525 17 8 0.000716806 0.001154893 -0.000554597 18 1 0.000046075 -0.000123848 -0.000110526 19 1 -0.000035511 -0.000063031 -0.000018463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393910 RMS 0.000424772 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 = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023149700 at pt 72 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.49461 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938474 0.161028 -0.601669 2 6 0 -1.952432 1.145305 -0.502273 3 6 0 -0.737258 0.857214 0.129899 4 6 0 -0.519747 -0.420005 0.687020 5 6 0 -1.513114 -1.403964 0.582287 6 6 0 -2.714380 -1.112998 -0.067371 7 1 0 0.515351 2.269543 1.199741 8 1 0 -3.877313 0.381412 -1.106299 9 1 0 -2.124222 2.130994 -0.932570 10 6 0 0.367874 1.868192 0.176703 11 6 0 0.810092 -0.708759 1.280732 12 1 0 -1.341319 -2.398213 0.989859 13 1 0 -3.478175 -1.883719 -0.164015 14 1 0 0.929167 -1.762199 1.584424 15 8 0 1.637028 1.327272 -0.229191 16 16 0 2.039500 -0.290819 -0.029525 17 8 0 1.699911 -1.120508 -1.179206 18 1 0 0.217250 2.710744 -0.528271 19 1 0 1.011193 -0.100359 2.179170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396768 0.000000 3 C 2.421821 1.399745 0.000000 4 C 2.801528 2.432530 1.410312 0.000000 5 C 2.425408 2.805004 2.433009 1.402114 0.000000 6 C 1.399584 2.422734 2.798154 2.421934 1.396338 7 H 4.429426 3.201674 2.169853 2.927110 4.241529 8 H 1.088411 2.157208 3.408008 3.889924 3.410033 9 H 2.157143 1.089151 2.162181 3.421258 3.894120 10 C 3.801606 2.523369 1.498527 2.506818 3.796000 11 C 4.283890 3.774679 2.484145 1.484704 2.523573 12 H 3.410803 3.893126 3.420851 2.163330 1.088190 13 H 2.159585 3.408416 3.887380 3.408668 2.156061 14 H 4.841121 4.594725 3.428402 2.169371 2.664084 15 O 4.736463 3.604429 2.446862 2.923029 4.247534 16 S 5.031078 4.268661 3.008950 2.660803 3.772860 17 O 4.846700 4.351064 3.400725 2.983351 3.675151 18 H 4.057712 2.675592 2.186286 3.438267 4.599817 19 H 4.837485 4.186274 2.858940 2.161588 3.259071 6 7 8 9 10 6 C 0.000000 7 H 4.845443 0.000000 8 H 2.159871 5.308328 0.000000 9 H 3.408862 3.396070 2.482850 0.000000 10 C 4.295039 1.108801 4.677416 2.740455 0.000000 11 C 3.795089 2.993946 5.371979 4.644686 2.838153 12 H 2.157501 5.027844 4.307140 4.982206 4.667415 13 H 1.089373 5.920951 2.485564 4.306017 5.383774 14 H 4.052817 4.071138 5.910779 5.551162 3.934014 15 O 4.991579 2.046431 5.663207 3.909950 1.438087 16 S 4.824603 3.223287 6.051447 4.900740 2.738282 17 O 4.552164 4.307553 5.776374 5.025643 3.541911 18 H 4.840236 1.808189 4.746087 2.445825 1.108860 19 H 4.466798 2.611814 5.909644 4.949009 2.880786 11 12 13 14 15 11 C 0.000000 12 H 2.750896 0.000000 13 H 4.675154 2.482395 0.000000 14 H 1.102789 2.431692 4.743045 0.000000 15 O 2.666292 4.922994 6.039869 3.651726 0.000000 16 S 1.844693 4.112200 5.744577 2.450028 1.679306 17 O 2.648133 3.947968 5.331574 2.939977 2.626425 18 H 3.913688 5.552953 5.907448 4.997752 2.004797 19 H 1.103532 3.496985 5.368922 1.766965 2.868799 16 17 18 19 16 S 0.000000 17 O 1.457899 0.000000 18 H 3.546649 4.159386 0.000000 19 H 2.443773 3.576832 3.982823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8979065 0.8233644 0.6840952 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6632382932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000549 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758738730187E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425957 0.000094325 0.000413090 2 6 -0.000112219 -0.000265711 -0.000373344 3 6 0.000072121 -0.000319396 -0.000656913 4 6 -0.000115299 -0.000249553 -0.000408048 5 6 -0.000416364 0.000054119 0.000253549 6 6 -0.000639274 0.000191553 0.000764131 7 1 -0.000087087 0.000031248 -0.000170445 8 1 -0.000039009 0.000021659 0.000069075 9 1 0.000000847 -0.000037058 -0.000053765 10 6 -0.000003201 -0.000116981 -0.000761983 11 6 -0.000138058 -0.000411900 -0.000377627 12 1 -0.000043040 0.000014983 0.000040563 13 1 -0.000057030 0.000057976 0.000124357 14 1 -0.000017561 -0.000037558 -0.000058575 15 8 0.000580329 0.000169874 0.001266357 16 16 0.000723404 -0.000040844 0.000535426 17 8 0.000702019 0.001025647 -0.000494370 18 1 0.000045572 -0.000120212 -0.000093483 19 1 -0.000030193 -0.000062170 -0.000017995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266357 RMS 0.000380211 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 = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026151327 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.76034 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.945008 0.162140 -0.595860 2 6 0 -1.953547 1.141982 -0.507652 3 6 0 -0.736308 0.852538 0.120378 4 6 0 -0.521039 -0.423271 0.681246 5 6 0 -1.519290 -1.403449 0.586281 6 6 0 -2.723756 -1.110118 -0.056247 7 1 0 0.500214 2.280970 1.185343 8 1 0 -3.886030 0.384662 -1.095452 9 1 0 -2.123458 2.126160 -0.942215 10 6 0 0.366641 1.866203 0.165527 11 6 0 0.808108 -0.714981 1.275148 12 1 0 -1.349348 -2.396568 0.997398 13 1 0 -3.492155 -1.877397 -0.143093 14 1 0 0.925936 -1.769908 1.574410 15 8 0 1.644432 1.328494 -0.215803 16 16 0 2.043500 -0.290865 -0.026458 17 8 0 1.707750 -1.109666 -1.185071 18 1 0 0.220307 2.699220 -0.551770 19 1 0 1.006292 -0.110700 2.177256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396734 0.000000 3 C 2.422395 1.399953 0.000000 4 C 2.801666 2.432196 1.410178 0.000000 5 C 2.425118 2.804370 2.433024 1.402239 0.000000 6 C 1.399562 2.422590 2.798779 2.422317 1.396289 7 H 4.419465 3.191311 2.168769 2.934278 4.244081 8 H 1.088407 2.157205 3.408503 3.890061 3.409842 9 H 2.156914 1.089183 2.162268 3.420961 3.893515 10 C 3.801389 2.522090 1.498684 2.509110 3.797946 11 C 4.284377 3.775371 2.485122 1.484737 2.522957 12 H 3.410511 3.892502 3.420770 2.163319 1.088201 13 H 2.159647 3.408352 3.888013 3.409039 2.156109 14 H 4.840153 4.594073 3.428481 2.169080 2.662672 15 O 4.750556 3.614612 2.451016 2.926199 4.256289 16 S 5.041293 4.273287 3.009362 2.663688 3.782429 17 O 4.859302 4.351312 3.395270 2.986935 3.692938 18 H 4.056839 2.674431 2.185665 3.438005 4.599267 19 H 4.835016 4.187910 2.862731 2.160667 3.252840 6 7 8 9 10 6 C 0.000000 7 H 4.840972 0.000000 8 H 2.159906 5.295011 0.000000 9 H 3.408634 3.381438 2.482530 0.000000 10 C 4.296304 1.109008 4.676563 2.737749 0.000000 11 C 3.795104 3.013069 5.372512 4.645736 2.844057 12 H 2.157341 5.033445 4.306972 4.981607 4.669887 13 H 1.089355 5.915722 2.485766 4.305855 5.385173 14 H 4.051496 4.091726 5.909767 5.550815 3.939424 15 O 5.005333 2.044421 5.678962 3.919304 1.437808 16 S 4.837230 3.234893 6.062871 4.903484 2.738914 17 O 4.573018 4.309689 5.790632 5.020727 3.532489 18 H 4.839846 1.808547 4.744974 2.444194 1.108985 19 H 4.461012 2.638199 5.906844 4.952774 2.892118 11 12 13 14 15 11 C 0.000000 12 H 2.749455 0.000000 13 H 4.674920 2.482313 0.000000 14 H 1.102865 2.429520 4.741402 0.000000 15 O 2.664238 4.930585 6.055373 3.649821 0.000000 16 S 1.843975 4.122339 5.759701 2.449346 1.678520 17 O 2.649115 3.970534 5.358557 2.943109 2.624522 18 H 3.916620 5.552549 5.907183 4.999166 2.004968 19 H 1.103735 3.488023 5.361087 1.767159 2.864478 16 17 18 19 16 S 0.000000 17 O 1.457926 0.000000 18 H 3.541270 4.137774 0.000000 19 H 2.442255 3.577041 3.995123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040820 0.8201581 0.6819014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5603258003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000538 -0.000148 -0.000219 Rot= 1.000000 0.000221 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760762273163E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363490 0.000089188 0.000354799 2 6 -0.000099993 -0.000239405 -0.000332180 3 6 0.000061016 -0.000285281 -0.000568339 4 6 -0.000111277 -0.000225725 -0.000350705 5 6 -0.000378336 0.000062076 0.000247008 6 6 -0.000565442 0.000184374 0.000684880 7 1 -0.000075893 0.000023676 -0.000165690 8 1 -0.000032434 0.000019714 0.000058265 9 1 0.000001091 -0.000034329 -0.000047866 10 6 0.000004848 -0.000105630 -0.000684520 11 6 -0.000120633 -0.000386952 -0.000350761 12 1 -0.000039371 0.000016009 0.000038775 13 1 -0.000047693 0.000055830 0.000110913 14 1 -0.000015445 -0.000033992 -0.000056948 15 8 0.000458370 0.000151984 0.001139735 16 16 0.000634372 -0.000025460 0.000453111 17 8 0.000670970 0.000911299 -0.000435401 18 1 0.000045075 -0.000116779 -0.000077490 19 1 -0.000025736 -0.000060594 -0.000017586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001139735 RMS 0.000338748 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 = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029678155 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 9.02607 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951330 0.163327 -0.590271 2 6 0 -1.954614 1.138681 -0.512981 3 6 0 -0.735434 0.847865 0.111128 4 6 0 -0.522396 -0.426529 0.675688 5 6 0 -1.525579 -1.402770 0.590572 6 6 0 -2.733029 -1.107055 -0.045104 7 1 0 0.485196 2.292595 1.170335 8 1 0 -3.894324 0.387940 -1.085179 9 1 0 -2.122594 2.121318 -0.951841 10 6 0 0.365389 1.864149 0.154249 11 6 0 0.806168 -0.721499 1.269366 12 1 0 -1.357601 -2.394686 1.005415 13 1 0 -3.505942 -1.870804 -0.122231 14 1 0 0.922741 -1.778041 1.563683 15 8 0 1.651318 1.329635 -0.202364 16 16 0 2.047437 -0.290839 -0.023501 17 8 0 1.716062 -1.098902 -1.190911 18 1 0 0.223542 2.687247 -0.575485 19 1 0 1.001652 -0.121781 2.175345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396686 0.000000 3 C 2.422963 1.400174 0.000000 4 C 2.801839 2.431885 1.410033 0.000000 5 C 2.424833 2.803725 2.433014 1.402379 0.000000 6 C 1.399547 2.422430 2.799376 2.422717 1.396233 7 H 4.409447 3.180840 2.167741 2.941692 4.246771 8 H 1.088404 2.157197 3.408998 3.890233 3.409654 9 H 2.156680 1.089216 2.162360 3.420674 3.892899 10 C 3.801016 2.520697 1.498833 2.511427 3.799855 11 C 4.284851 3.776102 2.486152 1.484770 2.522288 12 H 3.410221 3.891867 3.420669 2.163314 1.088213 13 H 2.159709 3.408270 3.888616 3.409422 2.156150 14 H 4.839096 4.593362 3.428533 2.168765 2.661211 15 O 4.763939 3.624319 2.454987 2.929184 4.264676 16 S 5.051254 4.277795 3.009841 2.666705 3.792087 17 O 4.872221 4.352037 3.390433 2.991148 3.711369 18 H 4.055885 2.673261 2.185039 3.437653 4.598625 19 H 4.832802 4.189912 2.866822 2.159760 3.246434 6 7 8 9 10 6 C 0.000000 7 H 4.836516 0.000000 8 H 2.159947 5.281596 0.000000 9 H 3.408401 3.366532 2.482218 0.000000 10 C 4.297439 1.109212 4.675524 2.734891 0.000000 11 C 3.795049 3.032753 5.373021 4.646828 2.850148 12 H 2.157171 5.039216 4.306803 4.980999 4.672349 13 H 1.089337 5.910483 2.485967 4.305687 5.386420 14 H 4.050071 4.112936 5.908643 5.550399 3.944957 15 O 5.018435 2.042410 5.693882 3.928217 1.437530 16 S 4.849694 3.246533 6.073913 4.906065 2.739499 17 O 4.594274 4.311932 5.805025 5.016198 3.523271 18 H 4.839353 1.808895 4.743777 2.442595 1.109109 19 H 4.455222 2.665704 5.904355 4.956984 2.904062 11 12 13 14 15 11 C 0.000000 12 H 2.747930 0.000000 13 H 4.674584 2.482218 0.000000 14 H 1.102947 2.427319 4.739636 0.000000 15 O 2.662220 4.937903 6.070137 3.647930 0.000000 16 S 1.843291 4.132690 5.774605 2.448645 1.677748 17 O 2.650151 3.993784 5.385837 2.945908 2.622824 18 H 3.919499 5.552053 5.906803 5.000371 2.005212 19 H 1.103936 3.478636 5.353162 1.767358 2.860450 16 17 18 19 16 S 0.000000 17 O 1.457950 0.000000 18 H 3.535573 4.115979 0.000000 19 H 2.440732 3.577265 4.007887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101436 0.8169861 0.6797348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4567728271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000527 -0.000158 -0.000237 Rot= 1.000000 0.000223 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762565377980E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308638 0.000083905 0.000305324 2 6 -0.000090162 -0.000214058 -0.000291089 3 6 0.000051723 -0.000252628 -0.000488889 4 6 -0.000105323 -0.000203109 -0.000300345 5 6 -0.000338336 0.000066325 0.000232933 6 6 -0.000495169 0.000174244 0.000607730 7 1 -0.000065312 0.000016372 -0.000161610 8 1 -0.000026767 0.000017896 0.000049305 9 1 0.000000992 -0.000031529 -0.000041916 10 6 0.000013969 -0.000094303 -0.000614524 11 6 -0.000104729 -0.000358739 -0.000321482 12 1 -0.000035283 0.000016466 0.000035965 13 1 -0.000038989 0.000053144 0.000097917 14 1 -0.000013535 -0.000029902 -0.000054494 15 8 0.000352824 0.000135780 0.001018430 16 16 0.000552478 -0.000015812 0.000384536 17 8 0.000627518 0.000808117 -0.000378160 18 1 0.000044715 -0.000113857 -0.000062339 19 1 -0.000021977 -0.000058311 -0.000017291 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018430 RMS 0.000300118 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 = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034002684 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.29181 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957464 0.164589 -0.584847 2 6 0 -1.955659 1.135416 -0.518210 3 6 0 -0.734627 0.843205 0.102137 4 6 0 -0.523798 -0.429774 0.670319 5 6 0 -1.531920 -1.401951 0.595077 6 6 0 -2.742166 -1.103837 -0.033988 7 1 0 0.470305 2.304490 1.154609 8 1 0 -3.902259 0.391257 -1.075360 9 1 0 -2.121686 2.116498 -0.961353 10 6 0 0.364136 1.862030 0.142801 11 6 0 0.804271 -0.728279 1.263418 12 1 0 -1.365975 -2.392608 1.013761 13 1 0 -3.519485 -1.863990 -0.101516 14 1 0 0.919579 -1.786544 1.552320 15 8 0 1.657719 1.330687 -0.188878 16 16 0 2.051313 -0.290757 -0.020624 17 8 0 1.724745 -1.088187 -1.196697 18 1 0 0.226988 2.674755 -0.599537 19 1 0 0.997239 -0.133538 2.173451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396625 0.000000 3 C 2.423525 1.400406 0.000000 4 C 2.802042 2.431593 1.409878 0.000000 5 C 2.424550 2.803068 2.432980 1.402533 0.000000 6 C 1.399537 2.422255 2.799949 2.423131 1.396170 7 H 4.399374 3.170230 2.166774 2.949403 4.249669 8 H 1.088402 2.157184 3.409494 3.890435 3.409466 9 H 2.156439 1.089249 2.162456 3.420394 3.892272 10 C 3.800501 2.519196 1.498979 2.513775 3.801730 11 C 4.285318 3.776873 2.487236 1.484803 2.521568 12 H 3.409933 3.891223 3.420547 2.163315 1.088226 13 H 2.159770 3.408170 3.889192 3.409816 2.156185 14 H 4.837961 4.592596 3.428558 2.168430 2.659713 15 O 4.776661 3.633605 2.458789 2.931971 4.272668 16 S 5.060982 4.282217 3.010382 2.669817 3.801762 17 O 4.885375 4.353174 3.386112 2.995864 3.730251 18 H 4.054860 2.672101 2.184405 3.437196 4.597868 19 H 4.830814 4.192241 2.871189 2.158869 3.239874 6 7 8 9 10 6 C 0.000000 7 H 4.832124 0.000000 8 H 2.159995 5.268068 0.000000 9 H 3.408160 3.351277 2.481913 0.000000 10 C 4.298457 1.109413 4.674314 2.731889 0.000000 11 C 3.794934 3.053041 5.373516 4.647966 2.856432 12 H 2.156991 5.045244 4.306631 4.980382 4.674804 13 H 1.089319 5.905294 2.486167 4.305513 5.387525 14 H 4.048560 4.134801 5.907423 5.549917 3.950614 15 O 5.030893 2.040392 5.708041 3.936765 1.437252 16 S 4.861966 3.258230 6.084622 4.908540 2.740031 17 O 4.615781 4.314222 5.819506 5.012028 3.514156 18 H 4.838748 1.809235 4.742515 2.441072 1.109233 19 H 4.449429 2.694379 5.902141 4.961587 2.916616 11 12 13 14 15 11 C 0.000000 12 H 2.746322 0.000000 13 H 4.674158 2.482113 0.000000 14 H 1.103035 2.425101 4.737769 0.000000 15 O 2.660240 4.944895 6.084162 3.646060 0.000000 16 S 1.842634 4.143136 5.789247 2.447928 1.676993 17 O 2.651221 4.017485 5.413247 2.948405 2.621286 18 H 3.922308 5.551435 5.906293 5.001336 2.005530 19 H 1.104135 3.468869 5.345159 1.767559 2.856709 16 17 18 19 16 S 0.000000 17 O 1.457974 0.000000 18 H 3.529528 4.093850 0.000000 19 H 2.439212 3.577502 4.021102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9161100 0.8138604 0.6775989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3533885172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000515 -0.000167 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764161937896E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000260544 0.000078518 0.000263365 2 6 -0.000082366 -0.000189689 -0.000250715 3 6 0.000043955 -0.000221211 -0.000417871 4 6 -0.000097823 -0.000181453 -0.000256272 5 6 -0.000297456 0.000067523 0.000213219 6 6 -0.000428670 0.000161553 0.000533443 7 1 -0.000055379 0.000009198 -0.000158597 8 1 -0.000021871 0.000016190 0.000041917 9 1 0.000000609 -0.000028655 -0.000036033 10 6 0.000023940 -0.000082678 -0.000551369 11 6 -0.000090215 -0.000327976 -0.000290794 12 1 -0.000030940 0.000016408 0.000032430 13 1 -0.000030956 0.000049953 0.000085481 14 1 -0.000011808 -0.000025437 -0.000051361 15 8 0.000261670 0.000121804 0.000905004 16 16 0.000477104 -0.000010708 0.000326265 17 8 0.000574937 0.000713803 -0.000323263 18 1 0.000044606 -0.000111748 -0.000047735 19 1 -0.000018793 -0.000055395 -0.000017113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905004 RMS 0.000264185 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 = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039454901 at pt 72 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 = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 9.55756 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963435 0.165927 -0.579534 2 6 0 -1.956710 1.132206 -0.523283 3 6 0 -0.733881 0.838569 0.093386 4 6 0 -0.525224 -0.432997 0.665113 5 6 0 -1.538251 -1.401018 0.599709 6 6 0 -2.751130 -1.100497 -0.022948 7 1 0 0.455533 2.316758 1.138022 8 1 0 -3.909897 0.394623 -1.065869 9 1 0 -2.120801 2.111734 -0.970645 10 6 0 0.362902 1.859849 0.131099 11 6 0 0.802419 -0.735283 1.257336 12 1 0 -1.374362 -2.390379 1.022285 13 1 0 -3.532721 -1.857014 -0.081040 14 1 0 0.916443 -1.795358 1.540403 15 8 0 1.663672 1.331645 -0.175322 16 16 0 2.055123 -0.290638 -0.017799 17 8 0 1.733693 -1.077503 -1.202405 18 1 0 0.230690 2.661654 -0.624088 19 1 0 0.993024 -0.145897 2.171580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396551 0.000000 3 C 2.424084 1.400649 0.000000 4 C 2.802272 2.431316 1.409712 0.000000 5 C 2.424269 2.802399 2.432925 1.402699 0.000000 6 C 1.399533 2.422066 2.800502 2.423560 1.396098 7 H 4.389239 3.159433 2.165874 2.957479 4.252860 8 H 1.088399 2.157166 3.409991 3.890663 3.409279 9 H 2.156192 1.089281 2.162558 3.420120 3.891632 10 C 3.799854 2.517594 1.499121 2.516164 3.803581 11 C 4.285783 3.777687 2.488375 1.484838 2.520796 12 H 3.409646 3.890568 3.420406 2.163320 1.088240 13 H 2.159832 3.408053 3.889743 3.410221 2.156215 14 H 4.836758 4.591780 3.428557 2.168079 2.658182 15 O 4.788779 3.642530 2.462435 2.934546 4.280237 16 S 5.070496 4.286585 3.010982 2.672981 3.811377 17 O 4.898684 4.354664 3.382207 3.000953 3.749385 18 H 4.053773 2.670972 2.183759 3.436613 4.596970 19 H 4.829020 4.194850 2.875807 2.157996 3.233181 6 7 8 9 10 6 C 0.000000 7 H 4.827854 0.000000 8 H 2.160049 5.254400 0.000000 9 H 3.407913 3.335567 2.481612 0.000000 10 C 4.299369 1.109613 4.672946 2.728748 0.000000 11 C 3.794763 3.074007 5.374002 4.649153 2.862917 12 H 2.156803 5.051638 4.306456 4.979756 4.677257 13 H 1.089301 5.900225 2.486367 4.305331 5.388502 14 H 4.046973 4.157385 5.906118 5.549377 3.956398 15 O 5.042719 2.038362 5.721517 3.945037 1.436975 16 S 4.874010 3.270035 6.095039 4.910973 2.740507 17 O 4.637379 4.316515 5.834030 5.008200 3.505044 18 H 4.838016 1.809569 4.741209 2.439677 1.109359 19 H 4.443637 2.724300 5.900159 4.966526 2.929784 11 12 13 14 15 11 C 0.000000 12 H 2.744625 0.000000 13 H 4.673647 2.481999 0.000000 14 H 1.103127 2.422867 4.735815 0.000000 15 O 2.658281 4.951503 6.097454 3.644203 0.000000 16 S 1.841995 4.153559 5.803580 2.447196 1.676261 17 O 2.652303 4.041397 5.440608 2.950628 2.619885 18 H 3.925023 5.550655 5.905635 5.002023 2.005929 19 H 1.104331 3.458771 5.337095 1.767759 2.853217 16 17 18 19 16 S 0.000000 17 O 1.458000 0.000000 18 H 3.523091 4.071211 0.000000 19 H 2.437701 3.577744 4.034755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219965 0.8107935 0.6754973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2509583847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000502 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765565658328E-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=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218425 0.000073061 0.000227685 2 6 -0.000076033 -0.000166393 -0.000211748 3 6 0.000037527 -0.000190955 -0.000354628 4 6 -0.000089192 -0.000160761 -0.000217761 5 6 -0.000256791 0.000066266 0.000189727 6 6 -0.000366307 0.000146853 0.000462761 7 1 -0.000046062 0.000001934 -0.000157004 8 1 -0.000017624 0.000014588 0.000035836 9 1 0.000000031 -0.000025717 -0.000030343 10 6 0.000034698 -0.000070669 -0.000494390 11 6 -0.000077000 -0.000295556 -0.000259530 12 1 -0.000026511 0.000015894 0.000028451 13 1 -0.000023658 0.000046316 0.000073721 14 1 -0.000010237 -0.000020770 -0.000047702 15 8 0.000182736 0.000110398 0.000800663 16 16 0.000407926 -0.000008990 0.000276022 17 8 0.000516167 0.000627198 -0.000271419 18 1 0.000044844 -0.000110738 -0.000033314 19 1 -0.000016087 -0.000051958 -0.000017028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800663 RMS 0.000230934 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 = 0.000000059 at pt 43 Maximum DWI gradient std dev = 0.046615529 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 9.82331 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969263 0.167342 -0.574274 2 6 0 -1.957798 1.129073 -0.528142 3 6 0 -0.733188 0.833974 0.084863 4 6 0 -0.526652 -0.436185 0.660045 5 6 0 -1.544509 -1.399998 0.604384 6 6 0 -2.759882 -1.097072 -0.012035 7 1 0 0.440865 2.329527 1.120403 8 1 0 -3.917293 0.398047 -1.056582 9 1 0 -2.120004 2.107066 -0.979608 10 6 0 0.361708 1.857608 0.119049 11 6 0 0.800614 -0.742470 1.251153 12 1 0 -1.382655 -2.388046 1.030838 13 1 0 -3.545586 -1.849943 -0.060900 14 1 0 0.913331 -1.804420 1.528022 15 8 0 1.669216 1.332507 -0.161653 16 16 0 2.058863 -0.290501 -0.015006 17 8 0 1.742793 -1.066839 -1.208008 18 1 0 0.234706 2.647824 -0.649320 19 1 0 0.988984 -0.158774 2.169735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396465 0.000000 3 C 2.424642 1.400903 0.000000 4 C 2.802523 2.431050 1.409538 0.000000 5 C 2.423987 2.801718 2.432853 1.402877 0.000000 6 C 1.399534 2.421864 2.801038 2.424001 1.396019 7 H 4.379035 3.148393 2.165046 2.966005 4.256447 8 H 1.088397 2.157143 3.410492 3.890913 3.409088 9 H 2.155937 1.089313 2.162666 3.419849 3.890980 10 C 3.799087 2.515896 1.499265 2.518601 3.805419 11 C 4.286247 3.778545 2.489570 1.484875 2.519971 12 H 3.409357 3.889902 3.420247 2.163328 1.088255 13 H 2.159894 3.407920 3.890275 3.410636 2.156239 14 H 4.835496 4.590923 3.428535 2.167717 2.656622 15 O 4.800349 3.651155 2.465939 2.936885 4.287356 16 S 5.079808 4.290929 3.011639 2.676156 3.820853 17 O 4.912055 4.356446 3.378622 3.006281 3.768569 18 H 4.052633 2.669900 2.183094 3.435873 4.595894 19 H 4.827386 4.197692 2.880645 2.157144 3.226383 6 7 8 9 10 6 C 0.000000 7 H 4.823772 0.000000 8 H 2.160107 5.240556 0.000000 9 H 3.407660 3.319276 2.481314 0.000000 10 C 4.300191 1.109812 4.671433 2.725468 0.000000 11 C 3.794538 3.095752 5.374484 4.650394 2.869618 12 H 2.156607 5.058532 4.306278 4.979118 4.679716 13 H 1.089281 5.895358 2.486565 4.305140 5.389366 14 H 4.045319 4.180776 5.904741 5.548789 3.962315 15 O 5.053924 2.036311 5.734387 3.953124 1.436698 16 S 4.885783 3.282014 6.105197 4.913423 2.740927 17 O 4.658900 4.318774 5.848538 5.004702 3.495835 18 H 4.837142 1.809900 4.739879 2.438477 1.109488 19 H 4.437851 2.755571 5.898367 4.971741 2.943567 11 12 13 14 15 11 C 0.000000 12 H 2.742832 0.000000 13 H 4.673055 2.481878 0.000000 14 H 1.103222 2.420612 4.733782 0.000000 15 O 2.656317 4.957667 6.110017 3.642344 0.000000 16 S 1.841365 4.163837 5.817545 2.446453 1.675554 17 O 2.653373 4.065273 5.467729 2.952608 2.618612 18 H 3.927613 5.549665 5.904808 5.002382 2.006415 19 H 1.104525 3.448393 5.328988 1.767956 2.849913 16 17 18 19 16 S 0.000000 17 O 1.458031 0.000000 18 H 3.516200 4.047861 0.000000 19 H 2.436204 3.577982 4.048828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9278147 0.8077994 0.6734347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1503000007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766790504386E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-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 -0.000181555 0.000067687 0.000197109 2 6 -0.000070648 -0.000144373 -0.000174956 3 6 0.000032388 -0.000161986 -0.000298522 4 6 -0.000079789 -0.000141045 -0.000184140 5 6 -0.000217555 0.000063083 0.000164223 6 6 -0.000308488 0.000130715 0.000396515 7 1 -0.000037281 -0.000005705 -0.000157143 8 1 -0.000013921 0.000013088 0.000030814 9 1 -0.000000642 -0.000022752 -0.000024976 10 6 0.000046212 -0.000058339 -0.000442895 11 6 -0.000065040 -0.000262483 -0.000228432 12 1 -0.000022168 0.000014990 0.000024298 13 1 -0.000017171 0.000042318 0.000062753 14 1 -0.000008803 -0.000016081 -0.000043678 15 8 0.000113910 0.000101818 0.000705727 16 16 0.000344863 -0.000009610 0.000232380 17 8 0.000453964 0.000547892 -0.000223440 18 1 0.000045506 -0.000111083 -0.000018647 19 1 -0.000013781 -0.000048135 -0.000016992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705727 RMS 0.000200459 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 = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056167543 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 10.08905 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.974959 0.168832 -0.569017 2 6 0 -1.958948 1.126040 -0.532728 3 6 0 -0.732543 0.829435 0.076559 4 6 0 -0.528057 -0.439327 0.655096 5 6 0 -1.550630 -1.398918 0.609022 6 6 0 -2.768378 -1.093601 -0.001303 7 1 0 0.426292 2.342934 1.101553 8 1 0 -3.924493 0.401536 -1.047387 9 1 0 -2.119358 2.102539 -0.988129 10 6 0 0.360579 1.855310 0.106551 11 6 0 0.798861 -0.749797 1.244905 12 1 0 -1.390750 -2.385658 1.039274 13 1 0 -3.558010 -1.842853 -0.041204 14 1 0 0.910240 -1.813662 1.515275 15 8 0 1.674384 1.333269 -0.147818 16 16 0 2.062526 -0.290362 -0.012230 17 8 0 1.751925 -1.056181 -1.213485 18 1 0 0.239102 2.633127 -0.675434 19 1 0 0.985099 -0.172078 2.167920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396367 0.000000 3 C 2.425200 1.401169 0.000000 4 C 2.802791 2.430792 1.409353 0.000000 5 C 2.423702 2.801023 2.432765 1.403066 0.000000 6 C 1.399540 2.421652 2.801563 2.424453 1.395931 7 H 4.368756 3.137049 2.164299 2.975076 4.260547 8 H 1.088395 2.157116 3.410997 3.891179 3.408893 9 H 2.155674 1.089345 2.162779 3.419578 3.890315 10 C 3.798212 2.514104 1.499412 2.521098 3.807256 11 C 4.286713 3.779451 2.490824 1.484916 2.519090 12 H 3.409068 3.889224 3.420071 2.163340 1.088271 13 H 2.159956 3.407774 3.890791 3.411061 2.156258 14 H 4.834184 4.590033 3.428499 2.167350 2.655031 15 O 4.811415 3.659536 2.469310 2.938965 4.293992 16 S 5.088922 4.295273 3.012348 2.679297 3.830111 17 O 4.925386 4.358451 3.375254 3.011714 3.787594 18 H 4.051452 2.668914 2.182405 3.434940 4.594601 19 H 4.825878 4.200717 2.885674 2.156315 3.219506 6 7 8 9 10 6 C 0.000000 7 H 4.819956 0.000000 8 H 2.160169 5.226500 0.000000 9 H 3.407399 3.302257 2.481015 0.000000 10 C 4.300940 1.110011 4.669784 2.722047 0.000000 11 C 3.794262 3.118387 5.374964 4.651695 2.876546 12 H 2.156402 5.066074 4.306096 4.978469 4.682194 13 H 1.089261 5.890787 2.486764 4.304940 5.390138 14 H 4.043603 4.205075 5.903303 5.548165 3.968373 15 O 5.064514 2.034229 5.746719 3.961109 1.436424 16 S 4.897238 3.294241 6.115118 4.915945 2.741284 17 O 4.680162 4.320958 5.862956 5.001513 3.486419 18 H 4.836103 1.810231 4.738552 2.437548 1.109620 19 H 4.432078 2.788312 5.896721 4.977166 2.957967 11 12 13 14 15 11 C 0.000000 12 H 2.740935 0.000000 13 H 4.672384 2.481751 0.000000 14 H 1.103320 2.418328 4.731674 0.000000 15 O 2.654313 4.963331 6.121852 3.640463 0.000000 16 S 1.840738 4.173852 5.831080 2.445706 1.674878 17 O 2.654407 4.088867 5.494407 2.954377 2.617465 18 H 3.930038 5.548410 5.903788 5.002356 2.006999 19 H 1.104717 3.437795 5.320860 1.768148 2.846722 16 17 18 19 16 S 0.000000 17 O 1.458069 0.000000 18 H 3.508775 4.023571 0.000000 19 H 2.434727 3.578206 4.063292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335722 0.8048933 0.6714173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0523000119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767851095143E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149409 0.000062362 0.000170642 2 6 -0.000065563 -0.000123840 -0.000141074 3 6 0.000028443 -0.000134392 -0.000249121 4 6 -0.000070053 -0.000122551 -0.000154803 5 6 -0.000180762 0.000058534 0.000138425 6 6 -0.000255792 0.000113919 0.000335484 7 1 -0.000028937 -0.000014048 -0.000159254 8 1 -0.000010678 0.000011685 0.000026632 9 1 -0.000001306 -0.000019808 -0.000020059 10 6 0.000058435 -0.000045842 -0.000396203 11 6 -0.000054315 -0.000229789 -0.000198238 12 1 -0.000018074 0.000013783 0.000020214 13 1 -0.000011577 0.000038066 0.000052701 14 1 -0.000007489 -0.000011551 -0.000039456 15 8 0.000053285 0.000096192 0.000620038 16 16 0.000287948 -0.000011658 0.000194321 17 8 0.000391030 0.000476007 -0.000180010 18 1 0.000046630 -0.000112989 -0.000003282 19 1 -0.000011815 -0.000044080 -0.000016957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620038 RMS 0.000172962 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 = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.069116600 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.35480 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980529 0.170394 -0.563722 2 6 0 -1.960178 1.123131 -0.536983 3 6 0 -0.731935 0.824972 0.068470 4 6 0 -0.529416 -0.442405 0.650254 5 6 0 -1.556554 -1.397808 0.613548 6 6 0 -2.776571 -1.090128 0.009190 7 1 0 0.411813 2.357110 1.081260 8 1 0 -3.931526 0.405092 -1.038191 9 1 0 -2.118915 2.098199 -0.996098 10 6 0 0.359544 1.852951 0.093508 11 6 0 0.797164 -0.757218 1.238632 12 1 0 -1.398548 -2.383264 1.047464 13 1 0 -3.569920 -1.835824 -0.022063 14 1 0 0.907173 -1.823017 1.502270 15 8 0 1.679203 1.333930 -0.133762 16 16 0 2.066100 -0.290241 -0.009456 17 8 0 1.760961 -1.045516 -1.218816 18 1 0 0.243957 2.617404 -0.702616 19 1 0 0.981354 -0.185711 2.166141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396259 0.000000 3 C 2.425760 1.401447 0.000000 4 C 2.803072 2.430538 1.409160 0.000000 5 C 2.423412 2.800316 2.432664 1.403265 0.000000 6 C 1.399551 2.421429 2.802081 2.424915 1.395835 7 H 4.358403 3.125341 2.163644 2.984789 4.265282 8 H 1.088393 2.157082 3.411507 3.891459 3.408692 9 H 2.155402 1.089376 2.162898 3.419306 3.889636 10 C 3.797241 2.512224 1.499565 2.523663 3.809108 11 C 4.287180 3.780405 2.492138 1.484962 2.518149 12 H 3.408776 3.888535 3.419880 2.163353 1.088289 13 H 2.160021 3.407614 3.891297 3.411494 2.156271 14 H 4.832829 4.589122 3.428455 2.166982 2.653410 15 O 4.822010 3.667713 2.472554 2.940756 4.300115 16 S 5.097829 4.299630 3.013100 2.682364 3.839070 17 O 4.938554 4.360596 3.371996 3.017117 3.806255 18 H 4.050242 2.668051 2.181686 3.433773 4.593044 19 H 4.824466 4.203874 2.890858 2.155512 3.212585 6 7 8 9 10 6 C 0.000000 7 H 4.816491 0.000000 8 H 2.160234 5.212202 0.000000 9 H 3.407131 3.284363 2.480714 0.000000 10 C 4.301632 1.110209 4.668011 2.718483 0.000000 11 C 3.793934 3.142022 5.375444 4.653058 2.883713 12 H 2.156191 5.074416 4.305910 4.977809 4.684702 13 H 1.089240 5.886614 2.486962 4.304729 5.390836 14 H 4.041829 4.230377 5.901815 5.547521 3.974575 15 O 5.074487 2.032106 5.758560 3.969059 1.436152 16 S 4.908322 3.306780 6.124810 4.918583 2.741569 17 O 4.700977 4.323010 5.877185 4.998598 3.476675 18 H 4.834879 1.810564 4.737256 2.436980 1.109758 19 H 4.426331 2.822637 5.895183 4.982737 2.972977 11 12 13 14 15 11 C 0.000000 12 H 2.738927 0.000000 13 H 4.671635 2.481620 0.000000 14 H 1.103419 2.416004 4.729495 0.000000 15 O 2.652237 4.968438 6.132953 3.638536 0.000000 16 S 1.840105 4.183492 5.844118 2.444959 1.674238 17 O 2.655385 4.111945 5.520426 2.955972 2.616446 18 H 3.932246 5.546826 5.902547 5.001871 2.007693 19 H 1.104907 3.427041 5.312740 1.768332 2.843564 16 17 18 19 16 S 0.000000 17 O 1.458116 0.000000 18 H 3.500725 3.998092 0.000000 19 H 2.433274 3.578406 4.078109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392717 0.8020918 0.6694540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9579365934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000459 -0.000194 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768762996660E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121577 0.000057178 0.000147475 2 6 -0.000060365 -0.000105095 -0.000110852 3 6 0.000025683 -0.000108372 -0.000206076 4 6 -0.000060381 -0.000105469 -0.000129297 5 6 -0.000147428 0.000053145 0.000113868 6 6 -0.000208761 0.000097236 0.000280488 7 1 -0.000020927 -0.000023409 -0.000163482 8 1 -0.000007835 0.000010371 0.000023108 9 1 -0.000001868 -0.000016955 -0.000015711 10 6 0.000071201 -0.000033388 -0.000353670 11 6 -0.000044836 -0.000198530 -0.000169686 12 1 -0.000014373 0.000012377 0.000016410 13 1 -0.000006949 0.000033688 0.000043688 14 1 -0.000006294 -0.000007351 -0.000035208 15 8 -0.000000720 0.000093553 0.000543214 16 16 0.000237380 -0.000014298 0.000161180 17 8 0.000329979 0.000411855 -0.000141753 18 1 0.000048211 -0.000116577 0.000013187 19 1 -0.000010139 -0.000039958 -0.000016882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543214 RMS 0.000148732 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 = 0.000000074 at pt 78 Maximum DWI gradient std dev = 0.086703558 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26574 NET REACTION COORDINATE UP TO THIS POINT = 10.62053 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985966 0.172022 -0.558362 2 6 0 -1.961496 1.120370 -0.540857 3 6 0 -0.731355 0.820602 0.060602 4 6 0 -0.530708 -0.445407 0.645516 5 6 0 -1.562227 -1.396691 0.617903 6 6 0 -2.784415 -1.086696 0.019387 7 1 0 0.397449 2.372160 1.059318 8 1 0 -3.938404 0.408712 -1.028932 9 1 0 -2.118710 2.094087 -1.003422 10 6 0 0.358637 1.850520 0.079835 11 6 0 0.795532 -0.764690 1.232380 12 1 0 -1.405968 -2.380907 1.055299 13 1 0 -3.581250 -1.828936 -0.003588 14 1 0 0.904136 -1.832417 1.489118 15 8 0 1.683688 1.334492 -0.119438 16 16 0 2.069572 -0.290153 -0.006676 17 8 0 1.769770 -1.034826 -1.223992 18 1 0 0.249352 2.600492 -0.731015 19 1 0 0.977743 -0.199571 2.164407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396140 0.000000 3 C 2.426323 1.401735 0.000000 4 C 2.803361 2.430287 1.408958 0.000000 5 C 2.423116 2.799596 2.432555 1.403473 0.000000 6 C 1.399567 2.421200 2.802596 2.425383 1.395730 7 H 4.347987 3.113224 2.163091 2.995228 4.270763 8 H 1.088392 2.157044 3.412023 3.891746 3.408484 9 H 2.155121 1.089407 2.163022 3.419031 3.888946 10 C 3.796185 2.510259 1.499728 2.526304 3.810987 11 C 4.287646 3.781405 2.493511 1.485013 2.517149 12 H 3.408482 3.887836 3.419677 2.163369 1.088308 13 H 2.160086 3.407443 3.891796 3.411934 2.156279 14 H 4.831443 4.588202 3.428411 2.166619 2.651758 15 O 4.832149 3.675706 2.475668 2.942235 4.305694 16 S 5.106508 4.304002 3.013883 2.685314 3.847660 17 O 4.951421 4.362785 3.368741 3.022362 3.824360 18 H 4.049019 2.667353 2.180929 3.432322 4.591174 19 H 4.823125 4.207116 2.896163 2.154736 3.205654 6 7 8 9 10 6 C 0.000000 7 H 4.813460 0.000000 8 H 2.160302 5.197647 0.000000 9 H 3.406858 3.265467 2.480409 0.000000 10 C 4.302287 1.110406 4.666127 2.714778 0.000000 11 C 3.793555 3.166741 5.375923 4.654484 2.891117 12 H 2.155972 5.083697 4.305720 4.977139 4.687253 13 H 1.089217 5.882943 2.487159 4.304510 5.391481 14 H 4.040002 4.256751 5.900290 5.546872 3.980914 15 O 5.083835 2.029934 5.769937 3.977015 1.435881 16 S 4.918979 3.319675 6.134264 4.921362 2.741762 17 O 4.721153 4.324849 5.891103 4.995901 3.466479 18 H 4.833446 1.810901 4.736027 2.436877 1.109901 19 H 4.420626 2.858629 5.893718 4.988389 2.988579 11 12 13 14 15 11 C 0.000000 12 H 2.736808 0.000000 13 H 4.670809 2.481485 0.000000 14 H 1.103517 2.413632 4.727247 0.000000 15 O 2.650056 4.972944 6.143311 3.636546 0.000000 16 S 1.839462 4.192663 5.856590 2.444221 1.673646 17 O 2.656289 4.134297 5.545576 2.957438 2.615552 18 H 3.934169 5.544849 5.901059 5.000842 2.008508 19 H 1.105095 3.416200 5.304662 1.768508 2.840362 16 17 18 19 16 S 0.000000 17 O 1.458176 0.000000 18 H 3.491947 3.971175 0.000000 19 H 2.431850 3.578575 4.093211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9449112 0.7994123 0.6675559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8682590344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000441 -0.000199 -0.000398 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769542852226E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097789 0.000052162 0.000127045 2 6 -0.000054776 -0.000088388 -0.000084881 3 6 0.000024037 -0.000084195 -0.000169180 4 6 -0.000051135 -0.000090019 -0.000107309 5 6 -0.000118359 0.000047438 0.000091805 6 6 -0.000167938 0.000081464 0.000232265 7 1 -0.000013165 -0.000034035 -0.000169768 8 1 -0.000005377 0.000009147 0.000020099 9 1 -0.000002261 -0.000014285 -0.000012010 10 6 0.000084253 -0.000021187 -0.000314917 11 6 -0.000036645 -0.000169707 -0.000143518 12 1 -0.000011180 0.000010880 0.000013060 13 1 -0.000003327 0.000029352 0.000035826 14 1 -0.000005215 -0.000003638 -0.000031122 15 8 -0.000049337 0.000093856 0.000474856 16 16 0.000193492 -0.000016883 0.000132627 17 8 0.000273257 0.000355759 -0.000109175 18 1 0.000050181 -0.000121790 0.000031029 19 1 -0.000008717 -0.000035933 -0.000016732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474856 RMS 0.000128121 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 = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110258494 at pt 142 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 10.88627 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991253 0.173707 -0.552931 2 6 0 -1.962899 1.117774 -0.544317 3 6 0 -0.730791 0.816342 0.052966 4 6 0 -0.531915 -0.448319 0.640890 5 6 0 -1.567608 -1.395591 0.622045 6 6 0 -2.791873 -1.083341 0.029239 7 1 0 0.383242 2.388130 1.035557 8 1 0 -3.945118 0.412386 -1.019587 9 1 0 -2.118752 2.090239 -1.010035 10 6 0 0.357895 1.847999 0.065479 11 6 0 0.793972 -0.772169 1.226193 12 1 0 -1.412951 -2.378625 1.062708 13 1 0 -3.591944 -1.822259 0.014127 14 1 0 0.901138 -1.841801 1.475927 15 8 0 1.687844 1.334957 -0.104817 16 16 0 2.072928 -0.290110 -0.003886 17 8 0 1.778229 -1.024089 -1.229007 18 1 0 0.255365 2.582244 -0.760706 19 1 0 0.974264 -0.213562 2.162728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396012 0.000000 3 C 2.426887 1.402034 0.000000 4 C 2.803653 2.430036 1.408749 0.000000 5 C 2.422815 2.798868 2.432440 1.403688 0.000000 6 C 1.399587 2.420965 2.803109 2.425856 1.395616 7 H 4.337532 3.100675 2.162654 3.006446 4.277073 8 H 1.088390 2.156999 3.412543 3.892036 3.408268 9 H 2.154831 1.089437 2.163151 3.418755 3.888246 10 C 3.795060 2.508219 1.499903 2.529019 3.812900 11 C 4.288111 3.782450 2.494941 1.485071 2.516091 12 H 3.408186 3.887130 3.419465 2.163385 1.088328 13 H 2.160154 3.407263 3.892290 3.412378 2.156281 14 H 4.830036 4.587284 3.428372 2.166268 2.650080 15 O 4.841824 3.683511 2.478639 2.943380 4.310706 16 S 5.114930 4.308375 3.014682 2.688117 3.855824 17 O 4.963845 4.364907 3.365386 3.027341 3.841749 18 H 4.047808 2.666869 2.180131 3.430538 4.588944 19 H 4.821837 4.210401 2.901553 2.153992 3.198752 6 7 8 9 10 6 C 0.000000 7 H 4.810940 0.000000 8 H 2.160372 5.182845 0.000000 9 H 3.406581 3.245483 2.480099 0.000000 10 C 4.302919 1.110601 4.664148 2.710940 0.000000 11 C 3.793127 3.192574 5.376399 4.655970 2.898741 12 H 2.155747 5.094016 4.305527 4.976462 4.689852 13 H 1.089193 5.879864 2.487355 4.304282 5.392093 14 H 4.038131 4.284210 5.898741 5.546232 3.987368 15 O 5.092544 2.027711 5.780848 3.984978 1.435611 16 S 4.929158 3.332934 6.143454 4.924285 2.741835 17 O 4.740520 4.326370 5.904576 4.993341 3.455711 18 H 4.831789 1.811241 4.734908 2.437348 1.110049 19 H 4.414984 2.896312 5.892305 4.994064 3.004729 11 12 13 14 15 11 C 0.000000 12 H 2.734582 0.000000 13 H 4.669910 2.481346 0.000000 14 H 1.103614 2.411211 4.724937 0.000000 15 O 2.647748 4.976820 6.152912 3.634480 0.000000 16 S 1.838805 4.201294 5.868440 2.443498 1.673116 17 O 2.657110 4.155762 5.569669 2.958819 2.614779 18 H 3.935727 5.542413 5.899305 4.999172 2.009456 19 H 1.105281 3.405340 5.296665 1.768673 2.837052 16 17 18 19 16 S 0.000000 17 O 1.458251 0.000000 18 H 3.482345 3.942596 0.000000 19 H 2.430460 3.578712 4.108505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504850 0.7968705 0.6657358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7843030110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000420 -0.000204 -0.000435 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770208288275E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077878 0.000047411 0.000109087 2 6 -0.000048810 -0.000073931 -0.000063506 3 6 0.000023424 -0.000062175 -0.000138293 4 6 -0.000042640 -0.000076392 -0.000088655 5 6 -0.000094082 0.000041872 0.000073112 6 6 -0.000133690 0.000067319 0.000191362 7 1 -0.000005612 -0.000045997 -0.000177784 8 1 -0.000003309 0.000008022 0.000017510 9 1 -0.000002452 -0.000011884 -0.000008994 10 6 0.000097127 -0.000009504 -0.000279850 11 6 -0.000029751 -0.000144179 -0.000120461 12 1 -0.000008562 0.000009413 0.000010272 13 1 -0.000000693 0.000025242 0.000029193 14 1 -0.000004268 -0.000000518 -0.000027395 15 8 -0.000093188 0.000096712 0.000414607 16 16 0.000156410 -0.000019026 0.000108252 17 8 0.000223100 0.000308117 -0.000082192 18 1 0.000052386 -0.000128335 0.000050229 19 1 -0.000007512 -0.000032165 -0.000016491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414607 RMS 0.000111456 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 = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140719859 at pt 188 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.15199 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996370 0.175438 -0.547440 2 6 0 -1.964367 1.115354 -0.547351 3 6 0 -0.730232 0.812203 0.045577 4 6 0 -0.533027 -0.451134 0.636391 5 6 0 -1.572675 -1.394521 0.625961 6 6 0 -2.798920 -1.080090 0.038711 7 1 0 0.369261 2.404988 1.009873 8 1 0 -3.951644 0.416099 -1.010173 9 1 0 -2.119027 2.086675 -1.015916 10 6 0 0.357355 1.845360 0.050430 11 6 0 0.792492 -0.779620 1.220109 12 1 0 -1.419474 -2.376437 1.069667 13 1 0 -3.601977 -1.815840 0.031017 14 1 0 0.898192 -1.851118 1.462785 15 8 0 1.691660 1.335330 -0.089898 16 16 0 2.076158 -0.290118 -0.001086 17 8 0 1.786244 -1.013285 -1.233865 18 1 0 0.262061 2.562547 -0.791656 19 1 0 0.970922 -0.227604 2.161116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395876 0.000000 3 C 2.427451 1.402339 0.000000 4 C 2.803945 2.429787 1.408535 0.000000 5 C 2.422509 2.798135 2.432322 1.403908 0.000000 6 C 1.399611 2.420727 2.803621 2.426330 1.395495 7 H 4.327076 3.087705 2.162340 3.018450 4.284247 8 H 1.088388 2.156950 3.413064 3.892327 3.408046 9 H 2.154536 1.089466 2.163284 3.418477 3.887542 10 C 3.793884 2.506121 1.500094 2.531801 3.814850 11 C 4.288571 3.783532 2.496421 1.485136 2.514981 12 H 3.407889 3.886421 3.419246 2.163403 1.088350 13 H 2.160223 3.407077 3.892781 3.412822 2.156278 14 H 4.828617 4.586376 3.428341 2.165934 2.648384 15 O 4.851012 3.691095 2.481446 2.944177 4.315139 16 S 5.123064 4.312725 3.015479 2.690752 3.863532 17 O 4.975705 4.366863 3.361849 3.031978 3.858320 18 H 4.046640 2.666652 2.179290 3.428375 4.586315 19 H 4.820594 4.213698 2.906997 2.153280 3.191909 6 7 8 9 10 6 C 0.000000 7 H 4.808980 0.000000 8 H 2.160443 5.167832 0.000000 9 H 3.406301 3.224395 2.479787 0.000000 10 C 4.303541 1.110791 4.662096 2.706989 0.000000 11 C 3.792654 3.219480 5.376870 4.657510 2.906547 12 H 2.155518 5.105406 4.305332 4.975782 4.692498 13 H 1.089169 5.877438 2.487548 4.304048 5.392687 14 H 4.036224 4.312694 5.897178 5.545609 3.993896 15 O 5.100598 2.025439 5.791267 3.992914 1.435337 16 S 4.938828 3.346510 6.152349 4.927332 2.741752 17 O 4.758954 4.327446 5.917478 4.990831 3.444269 18 H 4.829898 1.811581 4.733952 2.438509 1.110201 19 H 4.409427 2.935625 5.890933 4.999720 3.021364 11 12 13 14 15 11 C 0.000000 12 H 2.732261 0.000000 13 H 4.668945 2.481206 0.000000 14 H 1.103708 2.408750 4.722576 0.000000 15 O 2.645305 4.980057 6.161744 3.632336 0.000000 16 S 1.838132 4.209356 5.879632 2.442794 1.672665 17 O 2.657844 4.176251 5.592580 2.960155 2.614115 18 H 3.936831 5.539463 5.897275 4.996759 2.010541 19 H 1.105465 3.394516 5.288783 1.768828 2.833600 16 17 18 19 16 S 0.000000 17 O 1.458343 0.000000 18 H 3.471836 3.912193 0.000000 19 H 2.429109 3.578818 4.123868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559861 0.7944777 0.6640053 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7069484156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000266 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770777569142E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061790 0.000042997 0.000093651 2 6 -0.000042648 -0.000061798 -0.000046695 3 6 0.000023636 -0.000042530 -0.000113327 4 6 -0.000035227 -0.000064900 -0.000073258 5 6 -0.000074668 0.000036844 0.000058231 6 6 -0.000106180 0.000055443 0.000157942 7 1 0.000001700 -0.000059079 -0.000186889 8 1 -0.000001644 0.000007013 0.000015302 9 1 -0.000002453 -0.000009823 -0.000006652 10 6 0.000109167 0.000001274 -0.000248698 11 6 -0.000024158 -0.000122642 -0.000101024 12 1 -0.000006527 0.000008081 0.000008072 13 1 0.000001043 0.000021535 0.000023808 14 1 -0.000003464 0.000001976 -0.000024125 15 8 -0.000132271 0.000101483 0.000362173 16 16 0.000126301 -0.000020327 0.000088066 17 8 0.000181134 0.000268902 -0.000060749 18 1 0.000054584 -0.000135631 0.000070383 19 1 -0.000006537 -0.000028818 -0.000016211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362173 RMS 0.000098899 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 = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177862623 at pt 186 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.41772 # 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 -3.001296 0.177208 -0.541913 2 6 0 -1.965877 1.113113 -0.549972 3 6 0 -0.729672 0.808189 0.038446 4 6 0 -0.534042 -0.453851 0.632034 5 6 0 -1.577432 -1.393486 0.629662 6 6 0 -2.805556 -1.076952 0.047795 7 1 0 0.355592 2.422606 0.982255 8 1 0 -3.957958 0.419838 -1.000731 9 1 0 -2.119496 2.083398 -1.021084 10 6 0 0.357045 1.842564 0.034726 11 6 0 0.791095 -0.787022 1.214152 12 1 0 -1.425553 -2.374352 1.076193 13 1 0 -3.611359 -1.809697 0.047071 14 1 0 0.895309 -1.860339 1.449743 15 8 0 1.695110 1.335622 -0.074716 16 16 0 2.079258 -0.290176 0.001721 17 8 0 1.793775 -1.002392 -1.238573 18 1 0 0.269479 2.541345 -0.823717 19 1 0 0.967718 -0.241647 2.159575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395735 0.000000 3 C 2.428010 1.402647 0.000000 4 C 2.804235 2.429541 1.408319 0.000000 5 C 2.422201 2.797404 2.432202 1.404131 0.000000 6 C 1.399638 2.420489 2.804128 2.426802 1.395368 7 H 4.316666 3.074364 2.162156 3.031189 4.292257 8 H 1.088387 2.156896 3.413581 3.892616 3.407819 9 H 2.154238 1.089495 2.163417 3.418201 3.886840 10 C 3.792675 2.503985 1.500300 2.534627 3.816828 11 C 4.289025 3.784645 2.497941 1.485210 2.513831 12 H 3.407593 3.885714 3.419025 2.163421 1.088372 13 H 2.160294 3.406889 3.893266 3.413266 2.156270 14 H 4.827196 4.585484 3.428317 2.165617 2.646683 15 O 4.859674 3.698406 2.484061 2.944627 4.318994 16 S 5.130889 4.317025 3.016263 2.693217 3.870786 17 O 4.986933 4.368583 3.358089 3.036247 3.874053 18 H 4.045557 2.666758 2.178407 3.425793 4.583262 19 H 4.819393 4.216990 2.912469 2.152602 3.185146 6 7 8 9 10 6 C 0.000000 7 H 4.807596 0.000000 8 H 2.160513 5.152672 0.000000 9 H 3.406023 3.202263 2.479474 0.000000 10 C 4.304159 1.110974 4.659997 2.702960 0.000000 11 C 3.792142 3.247330 5.377334 4.659091 2.914476 12 H 2.155286 5.117823 4.305135 4.975104 4.695177 13 H 1.089144 5.875684 2.487739 4.303812 5.393273 14 H 4.034297 4.342057 5.895611 5.545006 4.000437 15 O 5.107985 2.023124 5.801150 4.000750 1.435056 16 S 4.947984 3.360306 6.160926 4.930469 2.741476 17 O 4.776415 4.327939 5.929733 4.988295 3.432092 18 H 4.827778 1.811919 4.733218 2.440465 1.110354 19 H 4.403969 2.976411 5.889600 5.005329 3.038395 11 12 13 14 15 11 C 0.000000 12 H 2.729867 0.000000 13 H 4.667927 2.481064 0.000000 14 H 1.103799 2.406272 4.720181 0.000000 15 O 2.642734 4.982673 6.169804 3.630127 0.000000 16 S 1.837446 4.216868 5.890171 2.442112 1.672313 17 O 2.658497 4.195769 5.614276 2.961479 2.613543 18 H 3.937388 5.535961 5.894976 4.993506 2.011764 19 H 1.105647 3.383769 5.281042 1.768974 2.830006 16 17 18 19 16 S 0.000000 17 O 1.458452 0.000000 18 H 3.460370 3.879905 0.000000 19 H 2.427799 3.578898 4.139156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9614116 0.7922368 0.6623718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6367121100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771269027630E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049323 0.000039284 0.000080883 2 6 -0.000036895 -0.000051987 -0.000034060 3 6 0.000024522 -0.000025687 -0.000093962 4 6 -0.000029017 -0.000055473 -0.000061077 5 6 -0.000060052 0.000032536 0.000046996 6 6 -0.000085024 0.000046006 0.000131911 7 1 0.000008677 -0.000072772 -0.000196124 8 1 -0.000000395 0.000006153 0.000013472 9 1 -0.000002312 -0.000008134 -0.000004905 10 6 0.000119704 0.000010782 -0.000222048 11 6 -0.000019812 -0.000105438 -0.000085523 12 1 -0.000005033 0.000006955 0.000006428 13 1 0.000002041 0.000018376 0.000019624 14 1 -0.000002818 0.000003875 -0.000021447 15 8 -0.000166206 0.000107262 0.000317311 16 16 0.000102958 -0.000020815 0.000072031 17 8 0.000148267 0.000237937 -0.000044209 18 1 0.000056493 -0.000142853 0.000090643 19 1 -0.000005774 -0.000026008 -0.000015945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317311 RMS 0.000090274 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 = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219642188 at pt 276 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.68345 # 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 -3.006029 0.179016 -0.536371 2 6 0 -1.967406 1.111049 -0.552210 3 6 0 -0.729111 0.804294 0.031576 4 6 0 -0.534970 -0.456480 0.627823 5 6 0 -1.581907 -1.392485 0.633172 6 6 0 -2.811809 -1.073917 0.056508 7 1 0 0.342329 2.440779 0.952776 8 1 0 -3.964045 0.423601 -0.991304 9 1 0 -2.120112 2.080404 -1.025593 10 6 0 0.356985 1.839569 0.018445 11 6 0 0.789778 -0.794369 1.208318 12 1 0 -1.431237 -2.372363 1.082330 13 1 0 -3.620143 -1.803809 0.062330 14 1 0 0.892496 -1.869455 1.436805 15 8 0 1.698162 1.335842 -0.059344 16 16 0 2.082237 -0.290273 0.004537 17 8 0 1.800851 -0.991403 -1.243137 18 1 0 0.277622 2.518647 -0.856641 19 1 0 0.964644 -0.255679 2.158102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395591 0.000000 3 C 2.428558 1.402954 0.000000 4 C 2.804521 2.429300 1.408102 0.000000 5 C 2.421894 2.796681 2.432081 1.404355 0.000000 6 C 1.399667 2.420254 2.804627 2.427267 1.395237 7 H 4.306348 3.060725 2.162099 3.044561 4.301016 8 H 1.088385 2.156839 3.414090 3.892900 3.407591 9 H 2.153941 1.089522 2.163549 3.417929 3.886145 10 C 3.791453 2.501836 1.500523 2.537472 3.818817 11 C 4.289472 3.785782 2.499494 1.485294 2.512653 12 H 3.407300 3.885017 3.418803 2.163442 1.088396 13 H 2.160365 3.406699 3.893741 3.413704 2.156259 14 H 4.825780 4.584608 3.428296 2.165320 2.644995 15 O 4.867773 3.705380 2.486455 2.944740 4.322291 16 S 5.138410 4.321259 3.017032 2.695529 3.877628 17 O 4.997549 4.370063 3.354121 3.040180 3.889017 18 H 4.044603 2.667239 2.177487 3.422765 4.579776 19 H 4.818235 4.220267 2.917955 2.151956 3.178468 6 7 8 9 10 6 C 0.000000 7 H 4.806763 0.000000 8 H 2.160583 5.137442 0.000000 9 H 3.405749 3.179218 2.479165 0.000000 10 C 4.304777 1.111145 4.657881 2.698893 0.000000 11 C 3.791601 3.275927 5.377790 4.660701 2.922454 12 H 2.155053 5.131145 4.304938 4.974436 4.697867 13 H 1.089119 5.874573 2.487925 4.303578 5.393856 14 H 4.032366 4.372080 5.894049 5.544420 4.006916 15 O 5.114704 2.020781 5.810449 4.008394 1.434764 16 S 4.956660 3.374178 6.169185 4.933660 2.740969 17 O 4.792966 4.327724 5.941354 4.985707 3.419172 18 H 4.825448 1.812248 4.732768 2.443303 1.110505 19 H 4.398614 3.018438 5.888307 5.010879 3.055723 11 12 13 14 15 11 C 0.000000 12 H 2.727424 0.000000 13 H 4.666868 2.480920 0.000000 14 H 1.103887 2.403810 4.717775 0.000000 15 O 2.640062 4.984710 6.177101 3.627876 0.000000 16 S 1.836750 4.223888 5.900107 2.441452 1.672078 17 O 2.659083 4.214409 5.634841 2.962798 2.613040 18 H 3.937314 5.531888 5.892429 4.989329 2.013118 19 H 1.105828 3.373111 5.273446 1.769110 2.826314 16 17 18 19 16 S 0.000000 17 O 1.458578 0.000000 18 H 3.447941 3.845784 0.000000 19 H 2.426531 3.578961 4.154222 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667669 0.7901403 0.6608345 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5735815402 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000346 -0.000228 -0.000541 Rot= 1.000000 0.000283 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771700383159E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040303 0.000036312 0.000071047 2 6 -0.000031817 -0.000044240 -0.000024804 3 6 0.000025641 -0.000011712 -0.000079901 4 6 -0.000024118 -0.000048287 -0.000051921 5 6 -0.000049518 0.000029110 0.000038953 6 6 -0.000069692 0.000039108 0.000112574 7 1 0.000015176 -0.000086365 -0.000204476 8 1 0.000000461 0.000005474 0.000012041 9 1 -0.000002102 -0.000006805 -0.000003641 10 6 0.000128179 0.000018631 -0.000200616 11 6 -0.000016589 -0.000092573 -0.000073940 12 1 -0.000004000 0.000006055 0.000005254 13 1 0.000002496 0.000015839 0.000016529 14 1 -0.000002335 0.000005288 -0.000019420 15 8 -0.000194463 0.000113048 0.000279820 16 16 0.000085849 -0.000020616 0.000060147 17 8 0.000124507 0.000214701 -0.000031807 18 1 0.000057849 -0.000149143 0.000109944 19 1 -0.000005220 -0.000023825 -0.000015782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000279820 RMS 0.000084995 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 = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.262136549 at pt 272 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 11.94917 # 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 -3.010582 0.180874 -0.530822 2 6 0 -1.968943 1.109160 -0.554097 3 6 0 -0.728556 0.800509 0.024957 4 6 0 -0.535829 -0.459037 0.623746 5 6 0 -1.586145 -1.391512 0.636519 6 6 0 -2.817733 -1.070959 0.064892 7 1 0 0.329557 2.459251 0.921578 8 1 0 -3.969917 0.427406 -0.981906 9 1 0 -2.120835 2.077682 -1.029502 10 6 0 0.357178 1.836330 0.001687 11 6 0 0.788531 -0.801672 1.202584 12 1 0 -1.436598 -2.370460 1.088129 13 1 0 -3.628414 -1.798131 0.076882 14 1 0 0.889755 -1.878481 1.423923 15 8 0 1.700777 1.336001 -0.043882 16 16 0 2.085114 -0.290390 0.007367 17 8 0 1.807578 -0.980323 -1.247556 18 1 0 0.286463 2.494515 -0.890130 19 1 0 0.961676 -0.269724 2.156684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395446 0.000000 3 C 2.429091 1.403257 0.000000 4 C 2.804803 2.429069 1.407888 0.000000 5 C 2.421591 2.795972 2.431958 1.404577 0.000000 6 C 1.399697 2.420023 2.805110 2.427725 1.395105 7 H 4.296161 3.046878 2.162165 3.058431 4.310400 8 H 1.088383 2.156781 3.414586 3.893181 3.407364 9 H 2.153651 1.089548 2.163677 3.417663 3.885463 10 C 3.790238 2.499702 1.500761 2.540301 3.820795 11 C 4.289914 3.786934 2.501068 1.485389 2.511460 12 H 3.407013 3.884334 3.418581 2.163463 1.088419 13 H 2.160435 3.406511 3.894201 3.414135 2.156246 14 H 4.824376 4.583745 3.428268 2.165039 2.643336 15 O 4.875278 3.711956 2.488604 2.944536 4.325058 16 S 5.145665 4.325432 3.017799 2.697723 3.884128 17 O 5.007669 4.371377 3.350019 3.043857 3.903354 18 H 4.043828 2.668142 2.176535 3.419277 4.575863 19 H 4.817112 4.223528 2.923447 2.151339 3.171861 6 7 8 9 10 6 C 0.000000 7 H 4.806425 0.000000 8 H 2.160651 5.122218 0.000000 9 H 3.405481 3.155429 2.478866 0.000000 10 C 4.305389 1.111303 4.655778 2.694838 0.000000 11 C 3.791042 3.305032 5.378239 4.662328 2.930405 12 H 2.154820 5.145207 4.304742 4.973782 4.700539 13 H 1.089095 5.874040 2.488106 4.303348 5.394432 14 H 4.030449 4.402510 5.892498 5.543841 4.013255 15 O 5.120763 2.018427 5.819123 4.015751 1.434456 16 S 4.964928 3.387962 6.177159 4.936889 2.740207 17 O 4.808766 4.326703 5.952454 4.983108 3.405554 18 H 4.822935 1.812564 4.732666 2.447092 1.110651 19 H 4.393348 3.061432 5.887049 5.016371 3.073254 11 12 13 14 15 11 C 0.000000 12 H 2.724958 0.000000 13 H 4.665784 2.480774 0.000000 14 H 1.103973 2.401399 4.715382 0.000000 15 O 2.637331 4.986223 6.183659 3.625618 0.000000 16 S 1.836050 4.230508 5.909528 2.440809 1.671972 17 O 2.659617 4.232326 5.654463 2.964100 2.612584 18 H 3.936543 5.527244 5.889667 4.984164 2.014590 19 H 1.106008 3.362532 5.265979 1.769240 2.822607 16 17 18 19 16 S 0.000000 17 O 1.458721 0.000000 18 H 3.434580 3.809992 0.000000 19 H 2.425304 3.579016 4.168933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720681 0.7881703 0.6593839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5169903894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000322 -0.000240 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772088089611E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034317 0.000034337 0.000064178 2 6 -0.000027791 -0.000038281 -0.000018081 3 6 0.000026744 -0.000000671 -0.000070526 4 6 -0.000020434 -0.000043113 -0.000045543 5 6 -0.000042469 0.000026511 0.000033399 6 6 -0.000059205 0.000034436 0.000099103 7 1 0.000021056 -0.000099157 -0.000211173 8 1 0.000000992 0.000004991 0.000011026 9 1 -0.000001882 -0.000005785 -0.000002737 10 6 0.000134317 0.000024509 -0.000184926 11 6 -0.000014318 -0.000083769 -0.000065980 12 1 -0.000003336 0.000005362 0.000004445 13 1 0.000002591 0.000013913 0.000014364 14 1 -0.000002006 0.000006347 -0.000018036 15 8 -0.000216804 0.000118010 0.000249418 16 16 0.000074179 -0.000019884 0.000052325 17 8 0.000109054 0.000198419 -0.000022762 18 1 0.000058495 -0.000153871 0.000127313 19 1 -0.000004865 -0.000022303 -0.000015806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249418 RMS 0.000082202 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 = 0.000000164 at pt 27 Maximum DWI gradient std dev = 0.300698508 at pt 359 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 12.21491 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001396 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820230 0.158609 -0.748074 2 6 0 -1.979916 1.183281 -0.479200 3 6 0 -0.805878 1.011823 0.374720 4 6 0 -0.531290 -0.326053 0.904055 5 6 0 -1.470156 -1.393616 0.560542 6 6 0 -2.556693 -1.162828 -0.211463 7 1 0 0.847762 2.051114 1.313157 8 1 0 -3.702875 0.286673 -1.371003 9 1 0 -2.153866 2.181363 -0.882461 10 6 0 0.070960 2.040081 0.556434 11 6 0 0.625285 -0.610910 1.580001 12 1 0 -1.256631 -2.385495 0.958014 13 1 0 -3.261077 -1.957427 -0.457827 14 1 0 0.860254 -1.616622 1.904203 15 8 0 1.741721 1.136360 -0.436712 16 16 0 2.028532 -0.271096 -0.276234 17 8 0 1.777211 -1.375391 -1.139915 18 1 0 -0.006640 2.972531 0.011056 19 1 0 1.205139 0.140911 2.102448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352174 0.000000 3 C 2.458913 1.461828 0.000000 4 C 2.864206 2.507988 1.464755 0.000000 5 C 2.438151 2.825123 2.502385 1.462587 0.000000 6 C 1.450379 2.430758 2.852730 2.459030 1.352707 7 H 4.613503 3.458532 2.166868 2.778502 4.219637 8 H 1.087890 2.137243 3.459188 3.950984 3.396951 9 H 2.133925 1.090434 2.182980 3.480163 3.915379 10 C 3.687907 2.452088 1.363518 2.466199 3.763687 11 C 4.228908 3.774454 2.476730 1.369566 2.458211 12 H 3.439192 3.914702 3.476374 2.184109 1.089679 13 H 2.180871 3.392032 3.941774 3.459457 2.135967 14 H 4.871548 4.646142 3.467569 2.145288 2.699254 15 O 4.675932 3.722175 2.676601 3.017099 4.208497 16 S 4.890580 4.268965 3.178601 2.819360 3.768430 17 O 4.862423 4.593403 3.829524 3.257008 3.665690 18 H 4.051015 2.708428 2.148350 3.457363 4.637570 19 H 4.932483 4.230369 2.790649 2.160876 3.448108 6 7 8 9 10 6 C 0.000000 7 H 4.923840 0.000000 8 H 2.181587 5.570123 0.000000 9 H 3.434549 3.721219 2.495587 0.000000 10 C 4.213414 1.084515 4.585988 2.653343 0.000000 11 C 3.693093 2.684599 5.314796 4.645879 2.895293 12 H 2.133718 4.923220 4.306845 5.004855 4.637832 13 H 1.090064 6.007274 2.462735 4.305324 5.302006 14 H 4.044441 3.715074 5.930570 5.592415 3.976298 15 O 4.879894 2.167481 5.589141 4.057871 2.143476 16 S 4.671581 3.051727 5.861626 4.886156 3.141172 17 O 4.437333 4.315364 5.731248 5.307556 4.177839 18 H 4.863484 1.809552 4.773476 2.456603 1.083014 19 H 4.604921 2.097516 6.014542 4.935184 2.698772 11 12 13 14 15 11 C 0.000000 12 H 2.660381 0.000000 13 H 4.590170 2.491115 0.000000 14 H 1.082485 2.442876 4.762426 0.000000 15 O 2.892492 4.831028 5.882172 3.719647 0.000000 16 S 2.351634 4.097114 5.554877 2.815958 1.445319 17 O 3.051116 3.824371 5.117456 3.188363 2.608572 18 H 3.962570 5.582799 5.925850 5.039428 2.574642 19 H 1.083705 3.708472 5.559237 1.801990 2.779599 16 17 18 19 16 S 0.000000 17 O 1.424281 0.000000 18 H 3.839997 4.838520 0.000000 19 H 2.550657 3.624824 3.722956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486995 0.8073891 0.6867803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6974037436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= 0.012933 0.005896 0.008282 Rot= 0.999984 -0.005550 -0.000730 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553535744365E-02 A.U. after 18 cycles NFock= 17 Conv=0.80D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065867 -0.000146630 -0.000079386 2 6 -0.000114272 0.000090409 0.000046746 3 6 -0.000465808 -0.000012197 0.000173332 4 6 -0.000356089 0.000120671 0.000076063 5 6 0.000062925 -0.000032281 0.000015359 6 6 -0.000050770 -0.000013294 -0.000111571 7 1 -0.000147112 0.000060547 -0.000107702 8 1 0.000003398 -0.000016126 -0.000017372 9 1 -0.000019923 -0.000000746 -0.000010300 10 6 -0.000875860 0.000845999 0.000971286 11 6 -0.000617138 0.000087196 0.001218841 12 1 0.000002039 -0.000007712 -0.000010219 13 1 0.000005084 -0.000005013 -0.000013521 14 1 -0.000088357 0.000011592 0.000134367 15 8 0.001655747 -0.000081011 -0.000835721 16 16 0.001146981 -0.000572462 -0.001537173 17 8 0.000204337 -0.000367770 -0.000120254 18 1 -0.000208303 0.000091557 0.000212181 19 1 -0.000071012 -0.000052731 -0.000004956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655747 RMS 0.000469859 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 = 0.000002947 at pt 23 Maximum DWI gradient std dev = 0.072993575 at pt 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 0.26569 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820671 0.158353 -0.749225 2 6 0 -1.982960 1.183624 -0.479346 3 6 0 -0.808504 1.015340 0.377334 4 6 0 -0.532311 -0.325738 0.907233 5 6 0 -1.470811 -1.394382 0.559809 6 6 0 -2.556344 -1.164071 -0.212140 7 1 0 0.847798 2.052671 1.307541 8 1 0 -3.702631 0.284478 -1.373634 9 1 0 -2.157145 2.181506 -0.883117 10 6 0 0.055147 2.048542 0.568028 11 6 0 0.613961 -0.609703 1.593939 12 1 0 -1.256367 -2.386316 0.956811 13 1 0 -3.260388 -1.958502 -0.459803 14 1 0 0.850353 -1.614409 1.919509 15 8 0 1.757782 1.132505 -0.444037 16 16 0 2.033684 -0.272327 -0.283511 17 8 0 1.779146 -1.378785 -1.141103 18 1 0 -0.031502 2.986480 0.033940 19 1 0 1.204590 0.143385 2.101614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351212 0.000000 3 C 2.460159 1.463410 0.000000 4 C 2.866146 2.511007 1.468185 0.000000 5 C 2.438581 2.826349 2.505735 1.464065 0.000000 6 C 1.451598 2.431428 2.855216 2.460185 1.351788 7 H 4.612635 3.458526 2.164412 2.778809 4.221046 8 H 1.087956 2.136699 3.460639 3.952929 3.396733 9 H 2.133387 1.090477 2.183464 3.483061 3.916639 10 C 3.684874 2.449276 1.360059 2.469285 3.765944 11 C 4.228123 3.776047 2.478770 1.366068 2.455895 12 H 3.439906 3.915987 3.479604 2.184650 1.089739 13 H 2.181329 3.391926 3.944144 3.460796 2.135515 14 H 4.872499 4.648780 3.470690 2.144093 2.699074 15 O 4.690879 3.741258 2.697072 3.032644 4.220981 16 S 4.895625 4.276865 3.189488 2.829321 3.775140 17 O 4.865663 4.599706 3.838413 3.263039 3.668183 18 H 4.048594 2.705909 2.146403 3.461826 4.641131 19 H 4.932569 4.231303 2.790339 2.159502 3.449588 6 7 8 9 10 6 C 0.000000 7 H 4.923926 0.000000 8 H 2.182049 5.569706 0.000000 9 H 3.435471 3.720923 2.495566 0.000000 10 C 4.213007 1.084063 4.582889 2.649101 0.000000 11 C 3.690539 2.687925 5.314040 4.648191 2.903624 12 H 2.133137 4.924950 4.306777 5.006170 4.641033 13 H 1.090016 6.007513 2.462037 4.305347 5.301472 14 H 4.043800 3.717794 5.931292 5.595420 3.984477 15 O 4.892824 2.177798 5.603518 4.076745 2.182284 16 S 4.676394 3.056696 5.865468 4.893248 3.166411 17 O 4.439093 4.317194 5.733271 5.313814 4.199984 18 H 4.864408 1.807548 4.770668 2.450986 1.082815 19 H 4.605163 2.098387 6.014821 4.935972 2.702356 11 12 13 14 15 11 C 0.000000 12 H 2.657143 0.000000 13 H 4.587777 2.491169 0.000000 14 H 1.082271 2.441494 4.762113 0.000000 15 O 2.914955 4.840410 5.893777 3.735681 0.000000 16 S 2.377868 4.102656 5.558909 2.838090 1.440640 17 O 3.070765 3.825010 5.118314 3.207105 2.606326 18 H 3.972752 5.587390 5.926410 5.049873 2.620539 19 H 1.083383 3.710292 5.560109 1.802355 2.786525 16 17 18 19 16 S 0.000000 17 O 1.422851 0.000000 18 H 3.871123 4.869776 0.000000 19 H 2.559108 3.627992 3.726445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395625 0.8037647 0.6844648 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3047926244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000391 0.000183 0.000271 Rot= 1.000000 -0.000031 0.000032 -0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585241707910E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.25D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.43D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084350 -0.000131484 -0.000138375 2 6 -0.000306760 0.000087426 0.000049022 3 6 -0.000533504 0.000216041 0.000316233 4 6 -0.000347683 0.000140052 0.000272102 5 6 -0.000001035 -0.000061984 -0.000034003 6 6 -0.000010586 -0.000095344 -0.000142267 7 1 -0.000112004 0.000059250 -0.000097836 8 1 0.000005639 -0.000024900 -0.000028887 9 1 -0.000035903 0.000000255 -0.000007873 10 6 -0.001667848 0.001155116 0.001450100 11 6 -0.001196889 0.000187037 0.001785002 12 1 0.000003586 -0.000008991 -0.000014414 13 1 0.000008918 -0.000010993 -0.000022868 14 1 -0.000126198 0.000025233 0.000191967 15 8 0.002652103 -0.000391197 -0.001230147 16 16 0.001774656 -0.000644449 -0.002448739 17 8 0.000330306 -0.000593839 -0.000201835 18 1 -0.000288842 0.000115721 0.000298524 19 1 -0.000063608 -0.000022949 0.000004294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002652103 RMS 0.000734339 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 = 0.000001790 at pt 14 Maximum DWI gradient std dev = 0.039759772 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.53136 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821214 0.157916 -0.750430 2 6 0 -1.986217 1.183992 -0.479177 3 6 0 -0.811565 1.018673 0.380109 4 6 0 -0.533742 -0.325144 0.910375 5 6 0 -1.471452 -1.394984 0.559147 6 6 0 -2.556009 -1.165313 -0.213022 7 1 0 0.846676 2.054923 1.303004 8 1 0 -3.702302 0.282152 -1.376552 9 1 0 -2.160793 2.181658 -0.883409 10 6 0 0.039834 2.056675 0.579515 11 6 0 0.602790 -0.608036 1.607763 12 1 0 -1.255969 -2.386989 0.955553 13 1 0 -3.259426 -1.959787 -0.462123 14 1 0 0.839696 -1.611643 1.935692 15 8 0 1.773988 1.129114 -0.451160 16 16 0 2.039016 -0.273763 -0.290951 17 8 0 1.781159 -1.382474 -1.142404 18 1 0 -0.056766 3.000155 0.057394 19 1 0 1.202987 0.146067 2.101897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350418 0.000000 3 C 2.461242 1.464755 0.000000 4 C 2.867778 2.513568 1.471126 0.000000 5 C 2.438923 2.827404 2.508634 1.465340 0.000000 6 C 1.452611 2.432023 2.857391 2.461193 1.351020 7 H 4.611794 3.458319 2.162247 2.779285 4.222428 8 H 1.088016 2.136246 3.461890 3.954569 3.396528 9 H 2.132925 1.090513 2.183902 3.485543 3.917719 10 C 3.682341 2.446893 1.357236 2.472148 3.768069 11 C 4.227477 3.777517 2.480669 1.363115 2.453847 12 H 3.440482 3.917093 3.482408 2.185145 1.089792 13 H 2.181701 3.391858 3.946214 3.461960 2.135146 14 H 4.873280 4.651123 3.473480 2.143055 2.698745 15 O 4.706238 3.760710 2.718141 3.048649 4.233754 16 S 4.900950 4.285205 3.201019 2.839878 3.781956 17 O 4.869116 4.606489 3.847827 3.269651 3.670819 18 H 4.046366 2.703542 2.144793 3.465933 4.644388 19 H 4.932556 4.232050 2.790057 2.158238 3.450730 6 7 8 9 10 6 C 0.000000 7 H 4.924075 0.000000 8 H 2.182417 5.569195 0.000000 9 H 3.436252 3.720394 2.495508 0.000000 10 C 4.212804 1.083713 4.580252 2.645473 0.000000 11 C 3.688336 2.691414 5.313416 4.650347 2.911168 12 H 2.132642 4.926705 4.306689 5.007297 4.643991 13 H 1.089971 6.007799 2.461425 4.305351 5.301141 14 H 4.043141 3.720759 5.931877 5.598160 3.991935 15 O 4.906117 2.189547 5.618136 4.095997 2.220348 16 S 4.681366 3.063518 5.869438 4.900867 3.191454 17 O 4.440939 4.320761 5.735342 5.320630 4.221961 18 H 4.865230 1.805883 4.767985 2.445809 1.082634 19 H 4.605281 2.099743 6.014980 4.936669 2.705734 11 12 13 14 15 11 C 0.000000 12 H 2.654248 0.000000 13 H 4.585670 2.491214 0.000000 14 H 1.082075 2.440009 4.761673 0.000000 15 O 2.937441 4.849996 5.905649 3.752561 0.000000 16 S 2.404080 4.108092 5.562865 2.861159 1.436653 17 O 3.090587 3.825522 5.118943 3.227003 2.604985 18 H 3.982173 5.591610 5.926884 5.059676 2.666661 19 H 1.083087 3.711730 5.560751 1.802539 2.794731 16 17 18 19 16 S 0.000000 17 O 1.421514 0.000000 18 H 3.902843 4.901522 0.000000 19 H 2.569226 3.632659 3.729985 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6304360 0.8000405 0.6820735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9049693895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627835807080E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.90D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=4.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110090 -0.000149185 -0.000177809 2 6 -0.000443387 0.000090172 0.000093388 3 6 -0.000632009 0.000321326 0.000415734 4 6 -0.000400480 0.000183169 0.000373481 5 6 -0.000033646 -0.000057255 -0.000051030 6 6 0.000008246 -0.000141138 -0.000188126 7 1 -0.000110375 0.000065036 -0.000081748 8 1 0.000006944 -0.000031076 -0.000037548 9 1 -0.000049158 0.000000997 -0.000002142 10 6 -0.002031407 0.001286333 0.001705250 11 6 -0.001493258 0.000303228 0.002086651 12 1 0.000005960 -0.000007850 -0.000017149 13 1 0.000014675 -0.000016809 -0.000032545 14 1 -0.000153175 0.000040107 0.000229925 15 8 0.003221790 -0.000470019 -0.001406934 16 16 0.002191754 -0.000767329 -0.003007591 17 8 0.000411507 -0.000772699 -0.000267327 18 1 -0.000333018 0.000126411 0.000346631 19 1 -0.000070872 -0.000003417 0.000018889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221790 RMS 0.000887856 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 = 0.000001223 at pt 14 Maximum DWI gradient std dev = 0.022570421 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 0.79706 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821892 0.157293 -0.751690 2 6 0 -1.989781 1.184393 -0.478637 3 6 0 -0.815115 1.021870 0.383081 4 6 0 -0.535615 -0.324241 0.913529 5 6 0 -1.472097 -1.395408 0.558556 6 6 0 -2.555660 -1.166587 -0.214157 7 1 0 0.844340 2.057726 1.299724 8 1 0 -3.701948 0.279682 -1.379718 9 1 0 -2.164968 2.181857 -0.883180 10 6 0 0.025050 2.064407 0.590865 11 6 0 0.591767 -0.605799 1.621412 12 1 0 -1.255433 -2.387483 0.954268 13 1 0 -3.258104 -1.961343 -0.464910 14 1 0 0.828465 -1.608193 1.952576 15 8 0 1.790373 1.126141 -0.457988 16 16 0 2.044558 -0.275408 -0.298581 17 8 0 1.783262 -1.386474 -1.143829 18 1 0 -0.081929 3.013286 0.081019 19 1 0 1.200333 0.149170 2.103193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349778 0.000000 3 C 2.462185 1.465883 0.000000 4 C 2.869127 2.515691 1.473605 0.000000 5 C 2.439175 2.828276 2.511106 1.466426 0.000000 6 C 1.453437 2.432545 2.859289 2.462073 1.350390 7 H 4.610987 3.457965 2.160329 2.779782 4.223665 8 H 1.088070 2.135875 3.462963 3.955929 3.396332 9 H 2.132533 1.090541 2.184283 3.487618 3.918610 10 C 3.680301 2.444955 1.354967 2.474691 3.769989 11 C 4.226936 3.778807 2.482355 1.360648 2.452077 12 H 3.440926 3.918008 3.484799 2.185582 1.089836 13 H 2.182004 3.391826 3.948018 3.462967 2.134850 14 H 4.873921 4.653155 3.475903 2.142164 2.698361 15 O 4.722067 3.780659 2.739860 3.065108 4.246797 16 S 4.906616 4.294105 3.213304 2.851121 3.788925 17 O 4.872826 4.613859 3.857867 3.276927 3.673630 18 H 4.044440 2.701475 2.143488 3.469581 4.647279 19 H 4.932415 4.232536 2.789699 2.157066 3.451595 6 7 8 9 10 6 C 0.000000 7 H 4.924229 0.000000 8 H 2.182706 5.568625 0.000000 9 H 3.436904 3.719733 2.495421 0.000000 10 C 4.212772 1.083402 4.578096 2.642496 0.000000 11 C 3.686474 2.694744 5.312895 4.652268 2.917738 12 H 2.132228 4.928314 4.306588 5.008227 4.646615 13 H 1.089928 6.008069 2.460907 4.305345 5.300984 14 H 4.042530 3.723632 5.932361 5.600592 3.998465 15 O 4.919761 2.202811 5.633087 4.115829 2.257609 16 S 4.686505 3.072233 5.873612 4.909177 3.216250 17 O 4.442846 4.326088 5.737530 5.328174 4.243707 18 H 4.865985 1.804525 4.765594 2.441313 1.082478 19 H 4.605302 2.101162 6.014986 4.937154 2.708608 11 12 13 14 15 11 C 0.000000 12 H 2.651722 0.000000 13 H 4.583857 2.491255 0.000000 14 H 1.081892 2.438553 4.761197 0.000000 15 O 2.959759 4.859728 5.917746 3.769969 0.000000 16 S 2.430254 4.113445 5.566711 2.884945 1.433304 17 O 3.110574 3.825924 5.119255 3.247849 2.604547 18 H 3.990545 5.595354 5.927315 5.068492 2.712444 19 H 1.082794 3.712873 5.561212 1.802581 2.803973 16 17 18 19 16 S 0.000000 17 O 1.420277 0.000000 18 H 3.934660 4.933262 0.000000 19 H 2.580988 3.638840 3.733168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213759 0.7962076 0.6795993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4990551252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000033 0.000045 -0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675941382809E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.66D-08 Max=9.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133778 -0.000166497 -0.000200630 2 6 -0.000546777 0.000091543 0.000148718 3 6 -0.000711481 0.000375616 0.000483004 4 6 -0.000451579 0.000226245 0.000434597 5 6 -0.000054433 -0.000038080 -0.000054932 6 6 0.000025841 -0.000170643 -0.000232715 7 1 -0.000110115 0.000068499 -0.000058614 8 1 0.000007427 -0.000034818 -0.000042945 9 1 -0.000060240 0.000002043 0.000005943 10 6 -0.002163404 0.001291121 0.001794565 11 6 -0.001622635 0.000414808 0.002183460 12 1 0.000008188 -0.000005447 -0.000018162 13 1 0.000020905 -0.000021732 -0.000041149 14 1 -0.000167085 0.000053546 0.000247721 15 8 0.003500079 -0.000481698 -0.001437379 16 16 0.002423077 -0.000856256 -0.003293915 17 8 0.000459733 -0.000884586 -0.000313651 18 1 -0.000345230 0.000122639 0.000362557 19 1 -0.000078494 0.000013697 0.000033529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500079 RMS 0.000959369 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 = 0.000000838 at pt 33 Maximum DWI gradient std dev = 0.015866556 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 1.06277 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822711 0.156509 -0.752998 2 6 0 -1.993698 1.184837 -0.477723 3 6 0 -0.819151 1.024981 0.386266 4 6 0 -0.537911 -0.323037 0.916746 5 6 0 -1.472751 -1.395664 0.558036 6 6 0 -2.555260 -1.167909 -0.215559 7 1 0 0.840910 2.060922 1.297663 8 1 0 -3.701611 0.277074 -1.383078 9 1 0 -2.169744 2.182137 -0.882353 10 6 0 0.010738 2.071728 0.602048 11 6 0 0.580899 -0.602981 1.634809 12 1 0 -1.254768 -2.387794 0.952989 13 1 0 -3.256379 -1.963178 -0.468208 14 1 0 0.816895 -1.604063 1.969860 15 8 0 1.806958 1.123464 -0.464506 16 16 0 2.050292 -0.277243 -0.306363 17 8 0 1.785457 -1.390722 -1.145382 18 1 0 -0.106626 3.025701 0.104436 19 1 0 1.196741 0.152778 2.105345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349259 0.000000 3 C 2.463010 1.466830 0.000000 4 C 2.870248 2.517448 1.475689 0.000000 5 C 2.439353 2.828987 2.513209 1.467354 0.000000 6 C 1.454116 2.433002 2.860950 2.462848 1.349869 7 H 4.610219 3.457531 2.158616 2.780199 4.224696 8 H 1.088119 2.135573 3.463888 3.957061 3.396144 9 H 2.132198 1.090562 2.184607 3.489346 3.919334 10 C 3.678675 2.443408 1.353129 2.476883 3.771668 11 C 4.226465 3.779899 2.483800 1.358572 2.450564 12 H 3.441266 3.918756 3.486828 2.185960 1.089875 13 H 2.182256 3.391821 3.949595 3.463846 2.134614 14 H 4.874453 4.654896 3.477972 2.141395 2.697990 15 O 4.738361 3.801174 2.762238 3.081985 4.260057 16 S 4.912615 4.303591 3.226333 2.863021 3.796035 17 O 4.876792 4.621826 3.868533 3.284868 3.676625 18 H 4.042843 2.699765 2.142428 3.472736 4.649786 19 H 4.932153 4.232764 2.789228 2.155964 3.452249 6 7 8 9 10 6 C 0.000000 7 H 4.924344 0.000000 8 H 2.182934 5.568033 0.000000 9 H 3.437448 3.719033 2.495317 0.000000 10 C 4.212847 1.083135 4.576358 2.640103 0.000000 11 C 3.684901 2.697713 5.312442 4.653926 2.923311 12 H 2.131877 4.929680 4.306481 5.008985 4.648871 13 H 1.089886 6.008282 2.460477 4.305337 5.300940 14 H 4.041993 3.726196 5.932771 5.602717 4.004027 15 O 4.933692 2.217502 5.648406 4.136369 2.294155 16 S 4.691763 3.082616 5.878008 4.918234 3.240780 17 O 4.444777 4.332953 5.739857 5.336489 4.265172 18 H 4.866680 1.803445 4.763567 2.437583 1.082338 19 H 4.605249 2.102375 6.014849 4.937395 2.710881 11 12 13 14 15 11 C 0.000000 12 H 2.649549 0.000000 13 H 4.582305 2.491294 0.000000 14 H 1.081720 2.437221 4.760745 0.000000 15 O 2.981771 4.869537 5.929988 3.787581 0.000000 16 S 2.456292 4.118716 5.570397 2.909109 1.430455 17 O 3.130648 3.826262 5.119216 3.269306 2.604839 18 H 3.997757 5.598589 5.927712 5.076161 2.757536 19 H 1.082514 3.713802 5.561539 1.802534 2.814024 16 17 18 19 16 S 0.000000 17 O 1.419128 0.000000 18 H 3.966168 4.964555 0.000000 19 H 2.594187 3.646396 3.735785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124502 0.7922768 0.6770493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0895765005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725943489033E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.94D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.80D-08 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.62D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154435 -0.000179683 -0.000210209 2 6 -0.000623687 0.000093060 0.000204554 3 6 -0.000771862 0.000397540 0.000525283 4 6 -0.000495634 0.000264213 0.000469293 5 6 -0.000066618 -0.000013990 -0.000050919 6 6 0.000044008 -0.000188770 -0.000272768 7 1 -0.000110608 0.000069258 -0.000034777 8 1 0.000007049 -0.000036701 -0.000045372 9 1 -0.000069466 0.000003357 0.000014998 10 6 -0.002151237 0.001223429 0.001776082 11 6 -0.001639927 0.000510253 0.002146542 12 1 0.000010004 -0.000002610 -0.000017867 13 1 0.000027091 -0.000025598 -0.000048524 14 1 -0.000170070 0.000064446 0.000249700 15 8 0.003582999 -0.000465467 -0.001380205 16 16 0.002518856 -0.000914217 -0.003380507 17 8 0.000483663 -0.000937914 -0.000345780 18 1 -0.000335465 0.000111343 0.000355014 19 1 -0.000084661 0.000028053 0.000045461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582999 RMS 0.000975571 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= -0.0002768876 Current lowest Hessian eigenvalue = 0.0000116329 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000563 at pt 67 Maximum DWI gradient std dev = 0.012439446 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.32848 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.823680 0.155583 -0.754342 2 6 0 -1.998007 1.185335 -0.476431 3 6 0 -0.823678 1.028046 0.389674 4 6 0 -0.540617 -0.321541 0.920068 5 6 0 -1.473416 -1.395759 0.557585 6 6 0 -2.554777 -1.169294 -0.217239 7 1 0 0.836485 2.064389 1.296764 8 1 0 -3.701336 0.274334 -1.386574 9 1 0 -2.175195 2.182530 -0.880863 10 6 0 -0.003150 2.078644 0.613024 11 6 0 0.570199 -0.599589 1.647888 12 1 0 -1.253982 -2.387923 0.951742 13 1 0 -3.254209 -1.965299 -0.472062 14 1 0 0.805206 -1.599272 1.987260 15 8 0 1.823767 1.120981 -0.470709 16 16 0 2.056204 -0.279259 -0.314255 17 8 0 1.787744 -1.395155 -1.147076 18 1 0 -0.130574 3.037299 0.127310 19 1 0 1.192312 0.156944 2.108215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348837 0.000000 3 C 2.463732 1.467626 0.000000 4 C 2.871180 2.518903 1.477439 0.000000 5 C 2.439473 2.829564 2.514992 1.468146 0.000000 6 C 1.454677 2.433403 2.862403 2.463533 1.349437 7 H 4.609489 3.457065 2.157072 2.780462 4.225477 8 H 1.088163 2.135325 3.464687 3.958006 3.395967 9 H 2.131914 1.090577 2.184879 3.490783 3.919921 10 C 3.677397 2.442206 1.351632 2.478716 3.773093 11 C 4.226039 3.780789 2.484993 1.356814 2.449287 12 H 3.441525 3.919365 3.488542 2.186282 1.089908 13 H 2.182470 3.391837 3.950972 3.464614 2.134426 14 H 4.874906 4.656373 3.479704 2.140732 2.697685 15 O 4.755124 3.822320 2.785293 3.099264 4.273498 16 S 4.918946 4.313695 3.240105 2.875555 3.803273 17 O 4.881010 4.630400 3.879823 3.293478 3.679814 18 H 4.041587 2.698440 2.141571 3.475400 4.651921 19 H 4.931777 4.232743 2.788622 2.154920 3.452744 6 7 8 9 10 6 C 0.000000 7 H 4.924385 0.000000 8 H 2.183118 5.567443 0.000000 9 H 3.437907 3.718364 2.495208 0.000000 10 C 4.212984 1.082908 4.574987 2.638233 0.000000 11 C 3.683576 2.700181 5.312034 4.655315 2.927901 12 H 2.131581 4.930738 4.306376 5.009602 4.650756 13 H 1.089846 6.008403 2.460124 4.305331 5.300969 14 H 4.041556 3.728294 5.933133 5.604547 4.008619 15 O 4.947853 2.233541 5.664131 4.157740 2.330068 16 S 4.697097 3.094476 5.882652 4.928102 3.265041 17 O 4.446695 4.341163 5.742347 5.345614 4.286319 18 H 4.867330 1.802603 4.761950 2.434650 1.082209 19 H 4.605140 2.103191 6.014575 4.937376 2.712499 11 12 13 14 15 11 C 0.000000 12 H 2.647715 0.000000 13 H 4.580988 2.491332 0.000000 14 H 1.081558 2.436088 4.760366 0.000000 15 O 3.003373 4.879377 5.942303 3.805110 0.000000 16 S 2.482102 4.123899 5.573878 2.933326 1.427999 17 O 3.150741 3.826581 5.118789 3.291065 2.605708 18 H 4.003773 5.601319 5.928097 5.082607 2.801669 19 H 1.082251 3.714584 5.561771 1.802437 2.824704 16 17 18 19 16 S 0.000000 17 O 1.418057 0.000000 18 H 3.997066 4.995063 0.000000 19 H 2.608628 3.655198 3.737707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037086 0.7882569 0.6744269 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6783427662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775492240257E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=2.81D-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 -0.000171410 -0.000186891 -0.000209188 2 6 -0.000679242 0.000094796 0.000254694 3 6 -0.000812843 0.000400339 0.000548149 4 6 -0.000528973 0.000293914 0.000486554 5 6 -0.000072817 0.000009504 -0.000042929 6 6 0.000062990 -0.000198848 -0.000305895 7 1 -0.000109995 0.000067598 -0.000013088 8 1 0.000005934 -0.000037173 -0.000045316 9 1 -0.000076943 0.000004765 0.000023991 10 6 -0.002055716 0.001119134 0.001688772 11 6 -0.001585815 0.000583266 0.002026491 12 1 0.000011351 0.000000175 -0.000016719 13 1 0.000032885 -0.000028324 -0.000054537 14 1 -0.000164658 0.000072161 0.000240027 15 8 0.003537365 -0.000442736 -0.001275249 16 16 0.002519040 -0.000945459 -0.003323092 17 8 0.000489423 -0.000943126 -0.000368150 18 1 -0.000312186 0.000097248 0.000331622 19 1 -0.000088392 0.000039657 0.000053863 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537365 RMS 0.000955478 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 = 0.000000367 at pt 33 Maximum DWI gradient std dev = 0.010545560 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.59420 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.824809 0.154533 -0.755705 2 6 0 -2.002745 1.185899 -0.474755 3 6 0 -0.828698 1.031099 0.393311 4 6 0 -0.543722 -0.319762 0.923526 5 6 0 -1.474091 -1.395707 0.557201 6 6 0 -2.554181 -1.170750 -0.219206 7 1 0 0.831162 2.068046 1.296932 8 1 0 -3.701164 0.271467 -1.390144 9 1 0 -2.181384 2.183060 -0.878659 10 6 0 -0.016659 2.085179 0.623746 11 6 0 0.559685 -0.595646 1.660593 12 1 0 -1.253080 -2.387877 0.950541 13 1 0 -3.251557 -1.967708 -0.476510 14 1 0 0.793600 -1.593866 2.004509 15 8 0 1.840814 1.118606 -0.476603 16 16 0 2.062284 -0.281457 -0.322201 17 8 0 1.790120 -1.399708 -1.148932 18 1 0 -0.153584 3.048047 0.149354 19 1 0 1.187141 0.161694 2.111678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348495 0.000000 3 C 2.464360 1.468295 0.000000 4 C 2.871956 2.520110 1.478906 0.000000 5 C 2.439551 2.830036 2.516502 1.468822 0.000000 6 C 1.455144 2.433758 2.863670 2.464135 1.349077 7 H 4.608793 3.456601 2.155672 2.780533 4.225988 8 H 1.088202 2.135123 3.465374 3.958796 3.395803 9 H 2.131674 1.090587 2.185105 3.491980 3.920400 10 C 3.676409 2.441300 1.350404 2.480203 3.774269 11 C 4.225643 3.781489 2.485942 1.355317 2.448227 12 H 3.441723 3.919865 3.489986 2.186554 1.089937 13 H 2.182652 3.391868 3.952174 3.465284 2.134275 14 H 4.875302 4.657617 3.481128 2.140163 2.697478 15 O 4.772355 3.844149 2.809039 3.116933 4.287087 16 S 4.925617 4.324450 3.254618 2.888697 3.810623 17 O 4.885476 4.639581 3.891728 3.302755 3.683203 18 H 4.040668 2.697500 2.140881 3.477598 4.653711 19 H 4.931296 4.232494 2.787876 2.153925 3.453122 6 7 8 9 10 6 C 0.000000 7 H 4.924329 0.000000 8 H 2.183267 5.566871 0.000000 9 H 3.438298 3.717776 2.495103 0.000000 10 C 4.213153 1.082716 4.573935 2.636823 0.000000 11 C 3.682465 2.702074 5.311658 4.656443 2.931561 12 H 2.131331 4.931460 4.306279 5.010109 4.652286 13 H 1.089808 6.008411 2.459833 4.305330 5.301040 14 H 4.041235 3.729836 5.933468 5.606101 4.012282 15 O 4.962195 2.250835 5.680292 4.180046 2.365425 16 S 4.702467 3.107639 5.887577 4.938847 3.289040 17 O 4.448569 4.350537 5.745016 5.355570 4.307120 18 H 4.867951 1.801961 4.760754 2.432486 1.082086 19 H 4.604988 2.103499 6.014178 4.937104 2.713461 11 12 13 14 15 11 C 0.000000 12 H 2.646201 0.000000 13 H 4.579882 2.491370 0.000000 14 H 1.081406 2.435200 4.760095 0.000000 15 O 3.024493 4.889207 5.954626 3.822313 0.000000 16 S 2.507587 4.128985 5.577110 2.957289 1.425856 17 O 3.170792 3.826922 5.117938 3.312845 2.607011 18 H 4.008627 5.603576 5.928485 5.087840 2.844677 19 H 1.082009 3.715270 5.561934 1.802319 2.835871 16 17 18 19 16 S 0.000000 17 O 1.417055 0.000000 18 H 4.027162 5.024546 0.000000 19 H 2.624124 3.665125 3.738889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951890 0.7841569 0.6717341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2667043811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.823121094993E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.25D-06 Max=6.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.88D-08 Max=6.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184655 -0.000188086 -0.000199797 2 6 -0.000717009 0.000096369 0.000296310 3 6 -0.000835521 0.000391919 0.000555633 4 6 -0.000550338 0.000314384 0.000491095 5 6 -0.000074673 0.000029773 -0.000033765 6 6 0.000081784 -0.000202925 -0.000330701 7 1 -0.000107802 0.000064352 0.000004773 8 1 0.000004294 -0.000036596 -0.000043358 9 1 -0.000082716 0.000006042 0.000032198 10 6 -0.001916049 0.001001936 0.001560013 11 6 -0.001488643 0.000631675 0.001859514 12 1 0.000012297 0.000002649 -0.000015155 13 1 0.000038024 -0.000029909 -0.000059067 14 1 -0.000153484 0.000076542 0.000222614 15 8 0.003409677 -0.000422034 -0.001148840 16 16 0.002454948 -0.000956070 -0.003165028 17 8 0.000481553 -0.000911720 -0.000384321 18 1 -0.000282112 0.000083249 0.000299004 19 1 -0.000089575 0.000048451 0.000058879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409677 RMS 0.000912536 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 = 0.000000229 at pt 33 Maximum DWI gradient std dev = 0.009165975 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 1.85992 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.826110 0.153378 -0.757064 2 6 0 -2.007941 1.186538 -0.472693 3 6 0 -0.834206 1.034170 0.397178 4 6 0 -0.547212 -0.317712 0.927139 5 6 0 -1.474772 -1.395520 0.556881 6 6 0 -2.553449 -1.172281 -0.221462 7 1 0 0.825038 2.071850 1.298043 8 1 0 -3.701139 0.268482 -1.393725 9 1 0 -2.188365 2.183744 -0.875705 10 6 0 -0.029834 2.091375 0.634159 11 6 0 0.549378 -0.591191 1.672873 12 1 0 -1.252059 -2.387665 0.949392 13 1 0 -3.248396 -1.970401 -0.481570 14 1 0 0.782252 -1.587909 2.021372 15 8 0 1.858110 1.116264 -0.482196 16 16 0 2.068527 -0.283839 -0.330139 17 8 0 1.792578 -1.404315 -1.150976 18 1 0 -0.175562 3.057964 0.170343 19 1 0 1.181317 0.167021 2.115632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348216 0.000000 3 C 2.464903 1.468858 0.000000 4 C 2.872602 2.521117 1.480138 0.000000 5 C 2.439601 2.830427 2.517781 1.469397 0.000000 6 C 1.455536 2.434075 2.864774 2.464662 1.348776 7 H 4.608132 3.456162 2.154398 2.780404 4.226239 8 H 1.088238 2.134958 3.465965 3.959456 3.395655 9 H 2.131474 1.090592 2.185292 3.492981 3.920797 10 C 3.675662 2.440647 1.349391 2.481374 3.775215 11 C 4.225268 3.782017 2.486664 1.354038 2.447359 12 H 3.441879 3.920282 3.491202 2.186780 1.089962 13 H 2.182810 3.391913 3.953221 3.465868 2.134154 14 H 4.875660 4.658658 3.482275 2.139677 2.697388 15 O 4.790054 3.866702 2.833479 3.134978 4.300795 16 S 4.932635 4.335888 3.269862 2.902410 3.818063 17 O 4.890179 4.649358 3.904226 3.312685 3.686791 18 H 4.040063 2.696914 2.140330 3.479376 4.655199 19 H 4.930724 4.232045 2.786999 2.152973 3.453411 6 7 8 9 10 6 C 0.000000 7 H 4.924170 0.000000 8 H 2.183389 5.566330 0.000000 9 H 3.438637 3.717297 2.495006 0.000000 10 C 4.213332 1.082557 4.573153 2.635807 0.000000 11 C 3.681535 2.703382 5.311304 4.657333 2.934378 12 H 2.131120 4.931851 4.306194 5.010532 4.653493 13 H 1.089772 6.008301 2.459594 4.305337 5.301133 14 H 4.041033 3.730800 5.933790 5.607405 4.015094 15 O 4.976673 2.269280 5.696917 4.203371 2.400297 16 S 4.707844 3.121940 5.892819 4.950529 3.312798 17 O 4.450369 4.360911 5.747877 5.366363 4.327556 18 H 4.868555 1.801480 4.759959 2.431019 1.081969 19 H 4.604803 2.103273 6.013672 4.936601 2.713814 11 12 13 14 15 11 C 0.000000 12 H 2.644979 0.000000 13 H 4.578966 2.491410 0.000000 14 H 1.081263 2.434578 4.759952 0.000000 15 O 3.045078 4.898991 5.966901 3.838994 0.000000 16 S 2.532654 4.133954 5.580062 2.980723 1.423968 17 O 3.190743 3.827315 5.116637 3.334405 2.608616 18 H 4.012414 5.605412 5.928892 5.091941 2.886491 19 H 1.081789 3.715892 5.562049 1.802198 2.847423 16 17 18 19 16 S 0.000000 17 O 1.416117 0.000000 18 H 4.056361 5.052860 0.000000 19 H 2.640495 3.676066 3.739361 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869201 0.7799858 0.6689713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8556642457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000502 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 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) = -0.867977639797E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.27D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194509 -0.000184130 -0.000183970 2 6 -0.000739688 0.000097226 0.000328468 3 6 -0.000841625 0.000377000 0.000550709 4 6 -0.000559567 0.000325966 0.000485179 5 6 -0.000073107 0.000045894 -0.000025490 6 6 0.000098951 -0.000202214 -0.000346494 7 1 -0.000104074 0.000060375 0.000018126 8 1 0.000002321 -0.000035271 -0.000040042 9 1 -0.000086832 0.000006991 0.000039191 10 6 -0.001757579 0.000886537 0.001409307 11 6 -0.001368241 0.000656293 0.001670948 12 1 0.000012966 0.000004700 -0.000013536 13 1 0.000042301 -0.000030407 -0.000062001 14 1 -0.000138912 0.000077809 0.000200781 15 8 0.003232467 -0.000406012 -0.001017444 16 16 0.002350033 -0.000951593 -0.002940636 17 8 0.000463685 -0.000854484 -0.000396508 18 1 -0.000250088 0.000070799 0.000262350 19 1 -0.000088500 0.000054517 0.000061064 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232467 RMS 0.000856252 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 = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008096545 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.12564 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827594 0.152133 -0.758393 2 6 0 -2.013617 1.187258 -0.470243 3 6 0 -0.840192 1.037279 0.401264 4 6 0 -0.551063 -0.315405 0.930909 5 6 0 -1.475450 -1.395209 0.556613 6 6 0 -2.552567 -1.173887 -0.223998 7 1 0 0.818211 2.075792 1.299939 8 1 0 -3.701301 0.265390 -1.397253 9 1 0 -2.196179 2.184590 -0.871982 10 6 0 -0.042722 2.097283 0.644209 11 6 0 0.539299 -0.586276 1.684686 12 1 0 -1.250911 -2.387298 0.948284 13 1 0 -3.244714 -1.973367 -0.487242 14 1 0 0.771297 -1.581481 2.037650 15 8 0 1.875660 1.113891 -0.487502 16 16 0 2.074927 -0.286413 -0.338003 17 8 0 1.795105 -1.408911 -1.153236 18 1 0 -0.196500 3.067111 0.190115 19 1 0 1.174925 0.172892 2.119988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347989 0.000000 3 C 2.465371 1.469334 0.000000 4 C 2.873139 2.521960 1.481173 0.000000 5 C 2.439631 2.830758 2.518866 1.469886 0.000000 6 C 1.455867 2.434360 2.865735 2.465120 1.348524 7 H 4.607503 3.455760 2.153236 2.780093 4.226258 8 H 1.088270 2.134823 3.466471 3.960007 3.395525 9 H 2.131307 1.090594 2.185447 3.493823 3.921134 10 C 3.675107 2.440200 1.348551 2.482272 3.775961 11 C 4.224909 3.782396 2.487187 1.352938 2.446658 12 H 3.442003 3.920636 3.492227 2.186968 1.089984 13 H 2.182948 3.391967 3.954132 3.466373 2.134056 14 H 4.875991 4.659526 3.483182 2.139266 2.697413 15 O 4.808217 3.890006 2.858606 3.153373 4.314591 16 S 4.940016 4.348032 3.285817 2.916642 3.825564 17 O 4.895110 4.659714 3.917283 3.323240 3.690569 18 H 4.039730 2.696634 2.139893 3.480791 4.656429 19 H 4.930078 4.231433 2.786014 2.152064 3.453631 6 7 8 9 10 6 C 0.000000 7 H 4.923915 0.000000 8 H 2.183491 5.565823 0.000000 9 H 3.438934 3.716937 2.494922 0.000000 10 C 4.213509 1.082427 4.572592 2.635116 0.000000 11 C 3.680761 2.704150 5.310967 4.658014 2.936466 12 H 2.130943 4.931946 4.306124 5.010894 4.654422 13 H 1.089740 6.008083 2.459394 4.305352 5.301238 14 H 4.040947 3.731228 5.934106 5.608490 4.017164 15 O 4.991248 2.288754 5.714026 4.227776 2.434752 16 S 4.713206 3.137228 5.898415 4.963198 3.336342 17 O 4.452075 4.372133 5.750939 5.377983 4.347621 18 H 4.869149 1.801127 4.759518 2.430146 1.081858 19 H 4.604594 2.102559 6.013079 4.935904 2.713644 11 12 13 14 15 11 C 0.000000 12 H 2.644016 0.000000 13 H 4.578215 2.491451 0.000000 14 H 1.081128 2.434211 4.759937 0.000000 15 O 3.065098 4.908691 5.979079 3.855002 0.000000 16 S 2.557213 4.138773 5.582711 3.003394 1.422290 17 O 3.210542 3.827772 5.114874 3.355551 2.610406 18 H 4.015269 5.606887 5.929321 5.095039 2.927128 19 H 1.081593 3.716469 5.562129 1.802088 2.859285 16 17 18 19 16 S 0.000000 17 O 1.415241 0.000000 18 H 4.084656 5.079947 0.000000 19 H 2.657570 3.687915 3.739214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789244 0.7757531 0.6661389 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4459934309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000504 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 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) = -0.909630792677E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.80D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201592 -0.000176166 -0.000163351 2 6 -0.000749571 0.000096872 0.000351187 3 6 -0.000833259 0.000358486 0.000535644 4 6 -0.000557145 0.000329630 0.000470086 5 6 -0.000068629 0.000057875 -0.000019618 6 6 0.000113137 -0.000197594 -0.000353121 7 1 -0.000099161 0.000056330 0.000027000 8 1 0.000000166 -0.000033437 -0.000035831 9 1 -0.000089375 0.000007479 0.000044749 10 6 -0.001596265 0.000781058 0.001250630 11 6 -0.001238306 0.000660060 0.001477947 12 1 0.000013489 0.000006313 -0.000012145 13 1 0.000045566 -0.000029913 -0.000063281 14 1 -0.000122868 0.000076477 0.000177136 15 8 0.003028528 -0.000394513 -0.000890580 16 16 0.002221319 -0.000936365 -0.002677131 17 8 0.000438835 -0.000781040 -0.000405831 18 1 -0.000219233 0.000060382 0.000225436 19 1 -0.000085635 0.000058065 0.000061075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028528 RMS 0.000793308 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 = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007244824 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.39136 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.829278 0.150814 -0.759660 2 6 0 -2.019785 1.188061 -0.467406 3 6 0 -0.846634 1.040445 0.405550 4 6 0 -0.555243 -0.312856 0.934818 5 6 0 -1.476109 -1.394785 0.556377 6 6 0 -2.551531 -1.175564 -0.226794 7 1 0 0.810772 2.079893 1.302448 8 1 0 -3.701694 0.262201 -1.400659 9 1 0 -2.204849 2.185597 -0.867488 10 6 0 -0.055369 2.102964 0.653844 11 6 0 0.529470 -0.580960 1.696000 12 1 0 -1.249614 -2.386789 0.947188 13 1 0 -3.240520 -1.976585 -0.493492 14 1 0 0.760836 -1.574667 2.053187 15 8 0 1.893461 1.111436 -0.492535 16 16 0 2.081480 -0.289187 -0.345722 17 8 0 1.797689 -1.413435 -1.155741 18 1 0 -0.216463 3.075576 0.208577 19 1 0 1.168046 0.179257 2.124673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347803 0.000000 3 C 2.465773 1.469737 0.000000 4 C 2.873583 2.522671 1.482045 0.000000 5 C 2.439650 2.831043 2.519788 1.470300 0.000000 6 C 1.456148 2.434619 2.866571 2.465517 1.348312 7 H 4.606908 3.455402 2.152179 2.779639 4.226090 8 H 1.088300 2.134712 3.466904 3.960467 3.395411 9 H 2.131169 1.090593 2.185577 3.494535 3.921426 10 C 3.674705 2.439914 1.347849 2.482943 3.776539 11 C 4.224565 3.782653 2.487545 1.351991 2.446099 12 H 3.442106 3.920942 3.493092 2.187122 1.090003 13 H 2.183069 3.392028 3.954925 3.466810 2.133977 14 H 4.876300 4.660247 3.483888 2.138920 2.697540 15 O 4.826843 3.914077 2.884392 3.172080 4.328437 16 S 4.947776 4.360899 3.302451 2.931322 3.833089 17 O 4.900264 4.670621 3.930853 3.334367 3.694517 18 H 4.039618 2.696597 2.139549 3.481906 4.657445 19 H 4.929380 4.230701 2.784953 2.151198 3.453798 6 7 8 9 10 6 C 0.000000 7 H 4.923583 0.000000 8 H 2.183576 5.565352 0.000000 9 H 3.439198 3.716687 2.494848 0.000000 10 C 4.213680 1.082322 4.572207 2.634681 0.000000 11 C 3.680117 2.704469 5.310646 4.658520 2.937954 12 H 2.130795 4.931799 4.306069 5.011210 4.655121 13 H 1.089710 6.007776 2.459227 4.305374 5.301347 14 H 4.040961 3.731207 5.934417 5.609386 4.018621 15 O 5.005891 2.309131 5.731636 4.253299 2.468857 16 S 4.718538 3.153364 5.904407 4.976887 3.359709 17 O 4.453678 4.384067 5.754212 5.390401 4.367320 18 H 4.869731 1.800875 4.759364 2.429744 1.081752 19 H 4.604367 2.101456 6.012422 4.935063 2.713067 11 12 13 14 15 11 C 0.000000 12 H 2.643270 0.000000 13 H 4.577604 2.491491 0.000000 14 H 1.081002 2.434067 4.760037 0.000000 15 O 3.084536 4.918262 5.991130 3.870231 0.000000 16 S 2.581181 4.143397 5.585054 3.025116 1.420792 17 O 3.230143 3.828288 5.112657 3.376134 2.612276 18 H 4.017350 5.608063 5.929768 5.097299 2.966679 19 H 1.081420 3.717007 5.562184 1.801993 2.871404 16 17 18 19 16 S 0.000000 17 O 1.414426 0.000000 18 H 4.112106 5.105819 0.000000 19 H 2.675192 3.700572 3.738576 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712204 0.7714686 0.6632366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0383121430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 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) = -0.947932527379E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 -0.000206674 -0.000165358 -0.000139315 2 6 -0.000748688 0.000095007 0.000364936 3 6 -0.000812797 0.000338172 0.000512358 4 6 -0.000544141 0.000326676 0.000446853 5 6 -0.000061512 0.000066143 -0.000017101 6 6 0.000123317 -0.000189757 -0.000350974 7 1 -0.000093490 0.000052598 0.000031935 8 1 -0.000002081 -0.000031287 -0.000031075 9 1 -0.000090457 0.000007438 0.000048805 10 6 -0.001441649 0.000688934 0.001093856 11 6 -0.001108062 0.000647144 0.001291550 12 1 0.000014017 0.000007514 -0.000011180 13 1 0.000047731 -0.000028573 -0.000062937 14 1 -0.000106774 0.000073208 0.000153574 15 8 0.002813740 -0.000386332 -0.000773026 16 16 0.002080685 -0.000913582 -0.002396023 17 8 0.000409605 -0.000699331 -0.000412491 18 1 -0.000191262 0.000051927 0.000190740 19 1 -0.000081508 0.000059459 0.000059516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813740 RMS 0.000728339 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 = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006574367 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.65708 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.831183 0.149435 -0.760826 2 6 0 -2.026452 1.188944 -0.464194 3 6 0 -0.853502 1.043678 0.410005 4 6 0 -0.559705 -0.310082 0.938831 5 6 0 -1.476729 -1.394258 0.556145 6 6 0 -2.550347 -1.177303 -0.229819 7 1 0 0.802807 2.084187 1.305395 8 1 0 -3.702366 0.258931 -1.403871 9 1 0 -2.214383 2.186753 -0.862243 10 6 0 -0.067826 2.108480 0.663021 11 6 0 0.519906 -0.575303 1.706790 12 1 0 -1.248138 -2.386152 0.946059 13 1 0 -3.235841 -1.980028 -0.500257 14 1 0 0.750933 -1.567552 2.067871 15 8 0 1.911511 1.108855 -0.497305 16 16 0 2.088181 -0.292169 -0.353232 17 8 0 1.800317 -1.417834 -1.158517 18 1 0 -0.235565 3.083458 0.225693 19 1 0 1.160756 0.186054 2.129625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347650 0.000000 3 C 2.466118 1.470080 0.000000 4 C 2.873952 2.523272 1.482781 0.000000 5 C 2.439660 2.831292 2.520575 1.470652 0.000000 6 C 1.456389 2.434855 2.867300 2.465860 1.348133 7 H 4.606346 3.455085 2.151219 2.779089 4.225783 8 H 1.088327 2.134620 3.467275 3.960851 3.395313 9 H 2.131054 1.090589 2.185688 3.495141 3.921682 10 C 3.674417 2.439749 1.347259 2.483437 3.776983 11 C 4.224236 3.782813 2.487770 1.351171 2.445654 12 H 3.442192 3.921211 3.493827 2.187249 1.090019 13 H 2.183176 3.392094 3.955618 3.467188 2.133913 14 H 4.876590 4.660846 3.484430 2.138629 2.697745 15 O 4.845934 3.938916 2.910800 3.191047 4.342292 16 S 4.955934 4.374495 3.319716 2.946362 3.840592 17 O 4.905637 4.682044 3.944877 3.345995 3.698601 18 H 4.039671 2.696739 2.139280 3.482778 4.658285 19 H 4.928653 4.229891 2.783855 2.150379 3.453918 6 7 8 9 10 6 C 0.000000 7 H 4.923194 0.000000 8 H 2.183647 5.564914 0.000000 9 H 3.439433 3.716532 2.494784 0.000000 10 C 4.213839 1.082237 4.571953 2.634438 0.000000 11 C 3.679580 2.704448 5.310343 4.658886 2.938976 12 H 2.130669 4.931474 4.306027 5.011491 4.655638 13 H 1.089682 6.007404 2.459086 4.305401 5.301456 14 H 4.041054 3.730852 5.934720 5.610122 4.019600 15 O 5.020582 2.330285 5.749769 4.279958 2.502675 16 S 4.723836 3.170221 5.910836 4.991613 3.382936 17 O 4.455178 4.396594 5.757713 5.403576 4.386667 18 H 4.870296 1.800698 4.759426 2.429692 1.081653 19 H 4.604128 2.100093 6.011727 4.934129 2.712206 11 12 13 14 15 11 C 0.000000 12 H 2.642700 0.000000 13 H 4.577111 2.491531 0.000000 14 H 1.080884 2.434103 4.760229 0.000000 15 O 3.103383 4.927652 6.003036 3.884613 0.000000 16 S 2.604485 4.147764 5.587100 3.045746 1.419450 17 O 3.249506 3.828832 5.110015 3.396056 2.614139 18 H 4.018820 5.608998 5.930223 5.098891 3.005281 19 H 1.081269 3.717505 5.562217 1.801916 2.883741 16 17 18 19 16 S 0.000000 17 O 1.413673 0.000000 18 H 4.138817 5.130543 0.000000 19 H 2.693213 3.713943 3.737595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638251 0.7671424 0.6602647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6331630332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 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) = -0.982918573823E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210550 -0.000152786 -0.000113000 2 6 -0.000738868 0.000091590 0.000370452 3 6 -0.000782763 0.000317131 0.000482577 4 6 -0.000522148 0.000318473 0.000416722 5 6 -0.000051965 0.000071238 -0.000018333 6 6 0.000128939 -0.000179344 -0.000340973 7 1 -0.000087468 0.000049322 0.000033757 8 1 -0.000004382 -0.000028973 -0.000026028 9 1 -0.000090223 0.000006877 0.000051394 10 6 -0.001298794 0.000610586 0.000945673 11 6 -0.000983438 0.000622172 0.001118258 12 1 0.000014640 0.000008361 -0.000010758 13 1 0.000048769 -0.000026562 -0.000061103 14 1 -0.000091557 0.000068695 0.000131343 15 8 0.002598943 -0.000380006 -0.000666531 16 16 0.001936154 -0.000885375 -0.002113771 17 8 0.000378164 -0.000615671 -0.000416231 18 1 -0.000166881 0.000045114 0.000159655 19 1 -0.000076571 0.000059156 0.000056897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598943 RMS 0.000664461 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 = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006074729 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 2.92280 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.833333 0.148011 -0.761850 2 6 0 -2.033614 1.189900 -0.460622 3 6 0 -0.860759 1.046984 0.414586 4 6 0 -0.564398 -0.307102 0.942897 5 6 0 -1.477281 -1.393638 0.555877 6 6 0 -2.549030 -1.179090 -0.233028 7 1 0 0.794389 2.088715 1.308619 8 1 0 -3.703371 0.255596 -1.406807 9 1 0 -2.224772 2.188040 -0.856284 10 6 0 -0.080141 2.113891 0.671709 11 6 0 0.510621 -0.569362 1.717040 12 1 0 -1.246437 -2.385405 0.944830 13 1 0 -3.230727 -1.983662 -0.507447 14 1 0 0.741626 -1.560211 2.081632 15 8 0 1.929804 1.106115 -0.501817 16 16 0 2.095023 -0.295366 -0.360472 17 8 0 1.802974 -1.422064 -1.161581 18 1 0 -0.253946 3.090860 0.241481 19 1 0 1.153120 0.193225 2.134793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347524 0.000000 3 C 2.466415 1.470376 0.000000 4 C 2.874257 2.523782 1.483405 0.000000 5 C 2.439664 2.831510 2.521249 1.470952 0.000000 6 C 1.456597 2.435070 2.867938 2.466156 1.347980 7 H 4.605816 3.454806 2.150352 2.778489 4.225387 8 H 1.088352 2.134544 3.467595 3.961172 3.395229 9 H 2.130958 1.090584 2.185785 3.495659 3.921908 10 C 3.674213 2.439670 1.346762 2.483799 3.777324 11 C 4.223925 3.782902 2.487899 1.350461 2.445298 12 H 3.442265 3.921447 3.494452 2.187355 1.090034 13 H 2.183271 3.392163 3.956224 3.467515 2.133860 14 H 4.876857 4.661343 3.484845 2.138387 2.698003 15 O 4.865496 3.964517 2.937776 3.210206 4.356112 16 S 4.964512 4.388814 3.337554 2.961660 3.848020 17 O 4.911238 4.693943 3.959289 3.358038 3.702775 18 H 4.039835 2.697001 2.139069 3.483463 4.658983 19 H 4.927919 4.229044 2.782754 2.149607 3.454000 6 7 8 9 10 6 C 0.000000 7 H 4.922771 0.000000 8 H 2.183708 5.564504 0.000000 9 H 3.439644 3.716451 2.494728 0.000000 10 C 4.213987 1.082170 4.571792 2.634332 0.000000 11 C 3.679130 2.704202 5.310057 4.659146 2.939653 12 H 2.130562 4.931030 4.305996 5.011741 4.656018 13 H 1.089657 6.006989 2.458966 4.305430 5.301560 14 H 4.041203 3.730281 5.935011 5.610727 4.020225 15 O 5.035311 2.352094 5.768452 4.307750 2.536268 16 S 4.729106 3.187688 5.917748 5.007371 3.406062 17 O 4.456589 4.409614 5.761468 5.417452 4.405684 18 H 4.870836 1.800579 4.759633 2.429882 1.081561 19 H 4.603883 2.098603 6.011016 4.933151 2.711182 11 12 13 14 15 11 C 0.000000 12 H 2.642266 0.000000 13 H 4.576710 2.491569 0.000000 14 H 1.080774 2.434267 4.760486 0.000000 15 O 3.121639 4.936801 6.014801 3.898111 0.000000 16 S 2.627063 4.151798 5.588878 3.065190 1.418247 17 O 3.268598 3.829347 5.106998 3.415256 2.615924 18 H 4.019834 5.609743 5.930674 5.099979 3.043102 19 H 1.081138 3.717958 5.562228 1.801858 2.896260 16 17 18 19 16 S 0.000000 17 O 1.412981 0.000000 18 H 4.164917 5.154220 0.000000 19 H 2.711504 3.727941 3.736410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567547 0.7627844 0.6572238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2310581086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 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) = -0.101473771562E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.32D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000213890 -0.000139358 -0.000085386 2 6 -0.000721782 0.000086786 0.000368664 3 6 -0.000745650 0.000296070 0.000447994 4 6 -0.000493121 0.000306333 0.000381247 5 6 -0.000040294 0.000073715 -0.000023170 6 6 0.000129904 -0.000166996 -0.000324445 7 1 -0.000081418 0.000046480 0.000033350 8 1 -0.000006717 -0.000026615 -0.000020880 9 1 -0.000088837 0.000005861 0.000052626 10 6 -0.001169791 0.000544652 0.000810193 11 6 -0.000867869 0.000589553 0.000961334 12 1 0.000015420 0.000008921 -0.000010913 13 1 0.000048728 -0.000024080 -0.000058030 14 1 -0.000077745 0.000063557 0.000111152 15 8 0.002391237 -0.000374294 -0.000571075 16 16 0.001792904 -0.000853163 -0.001842450 17 8 0.000346296 -0.000534616 -0.000416577 18 1 -0.000146118 0.000039575 0.000132760 19 1 -0.000071256 0.000057620 0.000053606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002391237 RMS 0.000603657 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 = 0.000000027 at pt 69 Maximum DWI gradient std dev = 0.005744431 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.18852 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.835757 0.146556 -0.762684 2 6 0 -2.041260 1.190920 -0.456718 3 6 0 -0.868361 1.050363 0.419245 4 6 0 -0.569263 -0.303937 0.946955 5 6 0 -1.477732 -1.392938 0.555529 6 6 0 -2.547607 -1.180910 -0.236373 7 1 0 0.785579 2.093512 1.311981 8 1 0 -3.704769 0.252211 -1.409380 9 1 0 -2.235988 2.189432 -0.849673 10 6 0 -0.092359 2.119247 0.679891 11 6 0 0.501625 -0.563184 1.726740 12 1 0 -1.244454 -2.384565 0.943420 13 1 0 -3.225244 -1.987448 -0.514954 14 1 0 0.732927 -1.552706 2.094436 15 8 0 1.948332 1.103192 -0.506068 16 16 0 2.101997 -0.298780 -0.367395 17 8 0 1.805650 -1.426091 -1.164943 18 1 0 -0.271757 3.097880 0.256000 19 1 0 1.145196 0.200715 2.140129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347419 0.000000 3 C 2.466672 1.470631 0.000000 4 C 2.874509 2.524216 1.483936 0.000000 5 C 2.439663 2.831700 2.521829 1.471207 0.000000 6 C 1.456777 2.435265 2.868497 2.466412 1.347849 7 H 4.605317 3.454560 2.149571 2.777878 4.224941 8 H 1.088376 2.134480 3.467871 3.961441 3.395155 9 H 2.130876 1.090578 2.185871 3.496103 3.922106 10 C 3.674066 2.439648 1.346339 2.484065 3.777587 11 C 4.223633 3.782939 2.487959 1.349842 2.445011 12 H 3.442326 3.921655 3.494987 2.187443 1.090047 13 H 2.183356 3.392231 3.956756 3.467797 2.133817 14 H 4.877102 4.661757 3.485162 2.138185 2.698291 15 O 4.885542 3.990862 2.965259 3.229486 4.369848 16 S 4.973530 4.403835 3.355893 2.977108 3.855312 17 O 4.917082 4.706277 3.974017 3.370394 3.706983 18 H 4.040065 2.697332 2.138904 3.484004 4.659564 19 H 4.927194 4.228193 2.781682 2.148885 3.454046 6 7 8 9 10 6 C 0.000000 7 H 4.922333 0.000000 8 H 2.183760 5.564119 0.000000 9 H 3.439833 3.716425 2.494678 0.000000 10 C 4.214120 1.082116 4.571694 2.634319 0.000000 11 C 3.678751 2.703829 5.309790 4.659326 2.940093 12 H 2.130470 4.930522 4.305974 5.011963 4.656295 13 H 1.089634 6.006548 2.458865 4.305461 5.301656 14 H 4.041386 3.729599 5.935284 5.611223 4.020605 15 O 5.050082 2.374454 5.787720 4.336649 2.569686 16 S 4.734357 3.205670 5.925189 5.024133 3.429119 17 O 4.457937 4.423042 5.765516 5.431965 4.424395 18 H 4.871341 1.800502 4.759926 2.430225 1.081476 19 H 4.603633 2.097101 6.010310 4.932171 2.710092 11 12 13 14 15 11 C 0.000000 12 H 2.641933 0.000000 13 H 4.576381 2.491603 0.000000 14 H 1.080673 2.434514 4.760780 0.000000 15 O 3.139300 4.945639 6.026444 3.910706 0.000000 16 S 2.648868 4.155415 5.590426 3.083390 1.417169 17 O 3.287388 3.829753 5.103675 3.433703 2.617584 18 H 4.020520 5.610337 5.931105 5.100704 3.080312 19 H 1.081025 3.718361 5.562217 1.801815 2.908926 16 17 18 19 16 S 0.000000 17 O 1.412351 0.000000 18 H 4.190540 5.176969 0.000000 19 H 2.729952 3.742486 3.735138 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500255 0.7584042 0.6541152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8325118321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000023 0.000052 -0.000082 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) = -0.104360225535E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217115 -0.000125832 -0.000057397 2 6 -0.000698960 0.000080931 0.000360737 3 6 -0.000703805 0.000275420 0.000410249 4 6 -0.000459121 0.000291463 0.000342209 5 6 -0.000027027 0.000074083 -0.000031008 6 6 0.000126584 -0.000153363 -0.000303015 7 1 -0.000075542 0.000043959 0.000031503 8 1 -0.000009080 -0.000024304 -0.000015765 9 1 -0.000086485 0.000004497 0.000052682 10 6 -0.001054821 0.000489049 0.000689434 11 6 -0.000763044 0.000552973 0.000821817 12 1 0.000016355 0.000009264 -0.000011594 13 1 0.000047705 -0.000021326 -0.000054017 14 1 -0.000065546 0.000058284 0.000093297 15 8 0.002194922 -0.000368270 -0.000485795 16 16 0.001654168 -0.000817865 -0.001590207 17 8 0.000315349 -0.000459213 -0.000413127 18 1 -0.000128648 0.000034983 0.000110068 19 1 -0.000065885 0.000055265 0.000049927 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194922 RMS 0.000547070 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005575102 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.45424 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.838490 0.145084 -0.763279 2 6 0 -2.049371 1.191991 -0.452514 3 6 0 -0.876265 1.053812 0.423925 4 6 0 -0.574241 -0.300607 0.950938 5 6 0 -1.478049 -1.392166 0.555051 6 6 0 -2.546108 -1.182747 -0.239797 7 1 0 0.776426 2.098601 1.315369 8 1 0 -3.706628 0.248795 -1.411500 9 1 0 -2.247989 2.190902 -0.842480 10 6 0 -0.104519 2.124588 0.687561 11 6 0 0.492922 -0.556807 1.735886 12 1 0 -1.242129 -2.383652 0.941739 13 1 0 -3.219470 -1.991346 -0.522656 14 1 0 0.724835 -1.545079 2.106277 15 8 0 1.967091 1.100071 -0.510046 16 16 0 2.109091 -0.302410 -0.373963 17 8 0 1.808336 -1.429894 -1.168603 18 1 0 -0.289135 3.104600 0.269335 19 1 0 1.137033 0.208484 2.145589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347331 0.000000 3 C 2.466894 1.470855 0.000000 4 C 2.874718 2.524587 1.484390 0.000000 5 C 2.439658 2.831866 2.522330 1.471427 0.000000 6 C 1.456933 2.435442 2.868989 2.466634 1.347735 7 H 4.604848 3.454342 2.148871 2.777285 4.224476 8 H 1.088398 2.134426 3.468110 3.961667 3.395091 9 H 2.130806 1.090571 2.185950 3.496484 3.922279 10 C 3.673959 2.439663 1.345978 2.484266 3.777791 11 C 4.223361 3.782941 2.487973 1.349303 2.444774 12 H 3.442377 3.921837 3.495447 2.187518 1.090059 13 H 2.183432 3.392298 3.957223 3.468042 2.133780 14 H 4.877323 4.662100 3.485407 2.138016 2.698588 15 O 4.906091 4.017925 2.993178 3.248806 4.383453 16 S 4.983008 4.419526 3.374658 2.992596 3.862409 17 O 4.923194 4.719001 3.988989 3.382959 3.711163 18 H 4.040327 2.697697 2.138773 3.484438 4.660049 19 H 4.926491 4.227362 2.780661 2.148213 3.454062 6 7 8 9 10 6 C 0.000000 7 H 4.921892 0.000000 8 H 2.183806 5.563755 0.000000 9 H 3.440001 3.716439 2.494632 0.000000 10 C 4.214240 1.082073 4.571635 2.634367 0.000000 11 C 3.678427 2.703406 5.309543 4.659449 2.940374 12 H 2.130390 4.929985 4.305957 5.012158 4.656499 13 H 1.089613 6.006096 2.458780 4.305491 5.301741 14 H 4.041585 3.728887 5.935536 5.611630 4.020825 15 O 5.064904 2.397267 5.807613 4.366614 2.602972 16 S 4.739607 3.224081 5.933203 5.041851 3.452133 17 O 4.459254 4.436805 5.769907 5.447044 4.442826 18 H 4.871806 1.800456 4.760261 2.430656 1.081397 19 H 4.603381 2.095673 6.009622 4.931218 2.709013 11 12 13 14 15 11 C 0.000000 12 H 2.641672 0.000000 13 H 4.576108 2.491633 0.000000 14 H 1.080580 2.434810 4.761090 0.000000 15 O 3.156363 4.954098 6.037999 3.922392 0.000000 16 S 2.669865 4.158522 5.591795 3.100319 1.416205 17 O 3.305851 3.829952 5.100128 3.451388 2.619089 18 H 4.020981 5.610814 5.931507 5.101176 3.117071 19 H 1.080928 3.718714 5.562185 1.801786 2.921698 16 17 18 19 16 S 0.000000 17 O 1.411781 0.000000 18 H 4.215809 5.198913 0.000000 19 H 2.748463 3.757499 3.733868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436539 0.7540112 0.6509406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4380548632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 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) = -0.106975412576E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-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 -0.000220385 -0.000112816 -0.000029897 2 6 -0.000671825 0.000074425 0.000347995 3 6 -0.000659279 0.000255465 0.000370972 4 6 -0.000422225 0.000274845 0.000301452 5 6 -0.000012795 0.000072849 -0.000040952 6 6 0.000119620 -0.000139055 -0.000278379 7 1 -0.000069970 0.000041642 0.000028840 8 1 -0.000011418 -0.000022111 -0.000010820 9 1 -0.000083362 0.000002918 0.000051772 10 6 -0.000952949 0.000441667 0.000583787 11 6 -0.000669395 0.000515155 0.000699328 12 1 0.000017395 0.000009480 -0.000012696 13 1 0.000045859 -0.000018482 -0.000049416 14 1 -0.000054981 0.000053204 0.000077817 15 8 0.002012214 -0.000361415 -0.000409576 16 16 0.001521890 -0.000780185 -0.001361842 17 8 0.000286265 -0.000391087 -0.000405699 18 1 -0.000113979 0.000031080 0.000091256 19 1 -0.000060680 0.000052422 0.000046057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012214 RMS 0.000495233 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556652 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.71996 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.841563 0.143606 -0.763589 2 6 0 -2.057924 1.193102 -0.448048 3 6 0 -0.884425 1.057326 0.428572 4 6 0 -0.579273 -0.297133 0.954779 5 6 0 -1.478198 -1.391335 0.554392 6 6 0 -2.544571 -1.184585 -0.243245 7 1 0 0.766973 2.103992 1.318699 8 1 0 -3.709012 0.245365 -1.413075 9 1 0 -2.260722 2.192418 -0.834788 10 6 0 -0.116650 2.129943 0.694724 11 6 0 0.484516 -0.550262 1.744476 12 1 0 -1.239399 -2.382684 0.939693 13 1 0 -3.213489 -1.995316 -0.530435 14 1 0 0.717338 -1.537360 2.117168 15 8 0 1.986070 1.096744 -0.513733 16 16 0 2.116290 -0.306251 -0.380153 17 8 0 1.811027 -1.433462 -1.172550 18 1 0 -0.306202 3.111092 0.281587 19 1 0 1.128671 0.216500 2.151131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347256 0.000000 3 C 2.467087 1.471053 0.000000 4 C 2.874891 2.524902 1.484780 0.000000 5 C 2.439649 2.832010 2.522763 1.471615 0.000000 6 C 1.457070 2.435603 2.869422 2.466826 1.347637 7 H 4.604408 3.454151 2.148244 2.776728 4.224011 8 H 1.088418 2.134379 3.468319 3.961856 3.395033 9 H 2.130745 1.090563 2.186024 3.496810 3.922429 10 C 3.673876 2.439702 1.345669 2.484421 3.777950 11 C 4.223109 3.782919 2.487960 1.348830 2.444575 12 H 3.442418 3.921996 3.495843 2.187582 1.090071 13 H 2.183502 3.392363 3.957633 3.468254 2.133748 14 H 4.877519 4.662385 3.485599 2.137875 2.698883 15 O 4.927164 4.045675 3.021462 3.268089 4.396883 16 S 4.992965 4.435846 3.393769 3.008020 3.869253 17 O 4.929603 4.732074 4.004132 3.395630 3.715252 18 H 4.040597 2.698070 2.138668 3.484789 4.660455 19 H 4.925816 4.226567 2.779704 2.147592 3.454051 6 7 8 9 10 6 C 0.000000 7 H 4.921456 0.000000 8 H 2.183845 5.563410 0.000000 9 H 3.440151 3.716485 2.494590 0.000000 10 C 4.214343 1.082038 4.571599 2.634455 0.000000 11 C 3.678148 2.702986 5.309315 4.659530 2.940557 12 H 2.130319 4.929446 4.305943 5.012329 4.656649 13 H 1.089594 6.005640 2.458709 4.305521 5.301811 14 H 4.041789 3.728198 5.935765 5.611963 4.020944 15 O 5.079797 2.420445 5.828175 4.397592 2.636152 16 S 4.744875 3.242843 5.941831 5.060461 3.475115 17 O 4.460581 4.450838 5.774698 5.462621 4.460998 18 H 4.872226 1.800432 4.760608 2.431132 1.081326 19 H 4.603128 2.094372 6.008958 4.930308 2.707990 11 12 13 14 15 11 C 0.000000 12 H 2.641464 0.000000 13 H 4.575877 2.491659 0.000000 14 H 1.080494 2.435127 4.761401 0.000000 15 O 3.172822 4.962108 6.049507 3.933170 0.000000 16 S 2.690032 4.161035 5.593038 3.115976 1.415343 17 O 3.323960 3.829842 5.096445 3.468313 2.620424 18 H 4.021292 5.611197 5.931872 5.101480 3.153512 19 H 1.080846 3.719018 5.562130 1.801769 2.934529 16 17 18 19 16 S 0.000000 17 O 1.411270 0.000000 18 H 4.240825 5.220167 0.000000 19 H 2.766959 3.772909 3.732655 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376560 0.7496139 0.6477025 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0482314282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 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) = -0.109344244229E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.60D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223573 -0.000100757 -0.000003715 2 6 -0.000641670 0.000067680 0.000331866 3 6 -0.000613794 0.000236365 0.000331624 4 6 -0.000384249 0.000257332 0.000260686 5 6 0.000001619 0.000070478 -0.000051945 6 6 0.000109891 -0.000124612 -0.000252182 7 1 -0.000064739 0.000039427 0.000025781 8 1 -0.000013664 -0.000020089 -0.000006154 9 1 -0.000079668 0.000001251 0.000050144 10 6 -0.000862712 0.000400643 0.000492508 11 6 -0.000586587 0.000477875 0.000592701 12 1 0.000018457 0.000009645 -0.000014078 13 1 0.000043374 -0.000015693 -0.000044542 14 1 -0.000045941 0.000048499 0.000064566 15 8 0.001843835 -0.000353500 -0.000341359 16 16 0.001397219 -0.000740619 -0.001159384 17 8 0.000259583 -0.000330924 -0.000394468 18 1 -0.000101608 0.000027683 0.000075824 19 1 -0.000055774 0.000049315 0.000042128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843835 RMS 0.000448253 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668171 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 3.98569 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.845008 0.142134 -0.763572 2 6 0 -2.066893 1.194239 -0.443355 3 6 0 -0.892797 1.060894 0.433133 4 6 0 -0.584308 -0.293535 0.958416 5 6 0 -1.478150 -1.390453 0.553509 6 6 0 -2.543032 -1.186408 -0.246668 7 1 0 0.757259 2.109681 1.321902 8 1 0 -3.711983 0.241935 -1.414026 9 1 0 -2.274128 2.193954 -0.826673 10 6 0 -0.128772 2.135330 0.701389 11 6 0 0.476408 -0.543570 1.752511 12 1 0 -1.236210 -2.381677 0.937198 13 1 0 -3.207386 -1.999323 -0.538183 14 1 0 0.710423 -1.529568 2.127136 15 8 0 2.005260 1.093211 -0.517105 16 16 0 2.123579 -0.310291 -0.385954 17 8 0 1.813720 -1.436791 -1.176764 18 1 0 -0.323053 3.117409 0.292856 19 1 0 1.120145 0.224740 2.156713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347192 0.000000 3 C 2.467255 1.471228 0.000000 4 C 2.875032 2.525171 1.485115 0.000000 5 C 2.439636 2.832134 2.523139 1.471778 0.000000 6 C 1.457190 2.435749 2.869804 2.466992 1.347550 7 H 4.603996 3.453984 2.147686 2.776216 4.223556 8 H 1.088438 2.134340 3.468501 3.962014 3.394980 9 H 2.130692 1.090555 2.186095 3.497090 3.922557 10 C 3.673810 2.439755 1.345403 2.484545 3.778073 11 C 4.222874 3.782881 2.487929 1.348415 2.444405 12 H 3.442452 3.922134 3.496186 2.187639 1.090082 13 H 2.183565 3.392426 3.957992 3.468436 2.133722 14 H 4.877691 4.662620 3.485750 2.137759 2.699168 15 O 4.948776 4.074073 3.050038 3.287262 4.410096 16 S 5.003413 4.452748 3.413148 3.023287 3.875796 17 O 4.936342 4.745457 4.019382 3.408308 3.719193 18 H 4.040861 2.698438 2.138583 3.485078 4.660795 19 H 4.925173 4.225813 2.778817 2.147019 3.454020 6 7 8 9 10 6 C 0.000000 7 H 4.921031 0.000000 8 H 2.183880 5.563084 0.000000 9 H 3.440285 3.716556 2.494552 0.000000 10 C 4.214429 1.082010 4.571578 2.634571 0.000000 11 C 3.677904 2.702599 5.309105 4.659579 2.940681 12 H 2.130256 4.928917 4.305931 5.012476 4.656756 13 H 1.089576 6.005185 2.458649 4.305550 5.301863 14 H 4.041989 3.727563 5.935968 5.612232 4.021004 15 O 5.094778 2.443903 5.849445 4.429517 2.669238 16 S 4.750183 3.261881 5.951107 5.079892 3.498066 17 O 4.461957 4.465076 5.779949 5.478628 4.478926 18 H 4.872600 1.800424 4.760950 2.431627 1.081260 19 H 4.602874 2.093227 6.008322 4.929452 2.707050 11 12 13 14 15 11 C 0.000000 12 H 2.641294 0.000000 13 H 4.575678 2.491681 0.000000 14 H 1.080416 2.435451 4.761703 0.000000 15 O 3.188667 4.969605 6.061013 3.943042 0.000000 16 S 2.709358 4.162878 5.594210 3.130378 1.414574 17 O 3.341691 3.829323 5.092713 3.484483 2.621593 18 H 4.021504 5.611505 5.932195 5.101671 3.189741 19 H 1.080776 3.719280 5.562054 1.801761 2.947367 16 17 18 19 16 S 0.000000 17 O 1.410813 0.000000 18 H 4.265667 5.240831 0.000000 19 H 2.785371 3.788640 3.731531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320461 0.7452204 0.6444042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6635881585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 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) = -0.111490923597E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.36D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226368 -0.000089939 0.000020420 2 6 -0.000609675 0.000061038 0.000313739 3 6 -0.000568703 0.000218246 0.000293455 4 6 -0.000346697 0.000239561 0.000221362 5 6 0.000015436 0.000067397 -0.000062985 6 6 0.000098350 -0.000110486 -0.000225824 7 1 -0.000059838 0.000037246 0.000022570 8 1 -0.000015728 -0.000018268 -0.000001860 9 1 -0.000075597 -0.000000396 0.000048041 10 6 -0.000782472 0.000364521 0.000414155 11 6 -0.000513826 0.000442111 0.000500385 12 1 0.000019428 0.000009835 -0.000015579 13 1 0.000040451 -0.000013058 -0.000039673 14 1 -0.000038269 0.000044243 0.000053313 15 8 0.001689478 -0.000344511 -0.000280290 16 16 0.001280780 -0.000699700 -0.000982837 17 8 0.000235547 -0.000278594 -0.000379843 18 1 -0.000091070 0.000024663 0.000063220 19 1 -0.000051227 0.000046090 0.000038230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689478 RMS 0.000405964 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005888675 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.25141 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.848849 0.140675 -0.763192 2 6 0 -2.076252 1.195391 -0.438467 3 6 0 -0.901341 1.064509 0.437563 4 6 0 -0.589303 -0.289833 0.961797 5 6 0 -1.477886 -1.389528 0.552364 6 6 0 -2.541526 -1.188205 -0.250024 7 1 0 0.747330 2.115651 1.324919 8 1 0 -3.715591 0.238517 -1.414285 9 1 0 -2.288151 2.195485 -0.818206 10 6 0 -0.140894 2.140755 0.707566 11 6 0 0.468597 -0.536751 1.759994 12 1 0 -1.232522 -2.380644 0.934185 13 1 0 -3.201235 -2.003334 -0.545807 14 1 0 0.704069 -1.521717 2.136210 15 8 0 2.024646 1.089476 -0.520135 16 16 0 2.130943 -0.314518 -0.391364 17 8 0 1.816416 -1.439884 -1.181218 18 1 0 -0.339758 3.123590 0.303234 19 1 0 1.111489 0.233181 2.162293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347137 0.000000 3 C 2.467401 1.471385 0.000000 4 C 2.875147 2.525400 1.485405 0.000000 5 C 2.439621 2.832242 2.523466 1.471919 0.000000 6 C 1.457296 2.435881 2.870139 2.467135 1.347474 7 H 4.603612 3.453842 2.147188 2.775752 4.223116 8 H 1.088456 2.134306 3.468660 3.962145 3.394932 9 H 2.130645 1.090546 2.186162 3.497327 3.922666 10 C 3.673754 2.439819 1.345172 2.484645 3.778166 11 C 4.222656 3.782829 2.487888 1.348050 2.444257 12 H 3.442478 3.922254 3.496483 2.187689 1.090092 13 H 2.183623 3.392485 3.958306 3.468594 2.133698 14 H 4.877838 4.662812 3.485872 2.137661 2.699439 15 O 4.970941 4.103078 3.078833 3.306258 4.423058 16 S 5.014358 4.470183 3.432722 3.038321 3.881999 17 O 4.943441 4.759119 4.034680 3.420908 3.722938 18 H 4.041111 2.698793 2.138512 3.485316 4.661077 19 H 4.924561 4.225103 2.778000 2.146492 3.453972 6 7 8 9 10 6 C 0.000000 7 H 4.920618 0.000000 8 H 2.183911 5.562781 0.000000 9 H 3.440404 3.716652 2.494517 0.000000 10 C 4.214497 1.081987 4.571566 2.634708 0.000000 11 C 3.677689 2.702262 5.308909 4.659601 2.940769 12 H 2.130201 4.928403 4.305920 5.012602 4.656829 13 H 1.089560 6.004733 2.458600 4.305578 5.301897 14 H 4.042181 3.726998 5.936146 5.612445 4.021031 15 O 5.109864 2.467548 5.871452 4.462322 2.702222 16 S 4.755552 3.281118 5.961055 5.100068 3.520974 17 O 4.463420 4.479453 5.785710 5.495011 4.496615 18 H 4.872930 1.800427 4.761278 2.432127 1.081200 19 H 4.602622 2.092248 6.007715 4.928647 2.706203 11 12 13 14 15 11 C 0.000000 12 H 2.641156 0.000000 13 H 4.575505 2.491701 0.000000 14 H 1.080344 2.435775 4.761992 0.000000 15 O 3.203886 4.976537 6.072558 3.952014 0.000000 16 S 2.727842 4.163995 5.595362 3.143553 1.413888 17 O 3.359017 3.828313 5.089012 3.499906 2.622604 18 H 4.021652 5.611748 5.932476 5.101789 3.225827 19 H 1.080718 3.719505 5.561960 1.801760 2.960154 16 17 18 19 16 S 0.000000 17 O 1.410407 0.000000 18 H 4.290387 5.260987 0.000000 19 H 2.803644 3.804620 3.730507 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268370 0.7408378 0.6410496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2846574300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 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) = -0.113438086698E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.12D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228375 -0.000080469 0.000041940 2 6 -0.000576866 0.000054737 0.000294842 3 6 -0.000525005 0.000201145 0.000257414 4 6 -0.000310722 0.000222020 0.000184598 5 6 0.000027953 0.000063957 -0.000073242 6 6 0.000085921 -0.000097015 -0.000200392 7 1 -0.000055233 0.000035067 0.000019337 8 1 -0.000017524 -0.000016660 0.000002002 9 1 -0.000071323 -0.000001953 0.000045687 10 6 -0.000710616 0.000332213 0.000346964 11 6 -0.000450107 0.000408295 0.000420724 12 1 0.000020209 0.000010107 -0.000017061 13 1 0.000037279 -0.000010639 -0.000035010 14 1 -0.000031785 0.000040437 0.000043799 15 8 0.001548206 -0.000334564 -0.000225701 16 16 0.001172854 -0.000657927 -0.000830783 17 8 0.000214166 -0.000233512 -0.000362452 18 1 -0.000081975 0.000021935 0.000052910 19 1 -0.000047055 0.000042827 0.000034423 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548206 RMS 0.000368033 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006209617 at pt 95 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.51713 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.853105 0.139236 -0.762425 2 6 0 -2.085975 1.196549 -0.433409 3 6 0 -0.910022 1.068159 0.441827 4 6 0 -0.594222 -0.286042 0.964882 5 6 0 -1.477394 -1.388567 0.550932 6 6 0 -2.540083 -1.189965 -0.253279 7 1 0 0.737233 2.121876 1.327688 8 1 0 -3.719872 0.235120 -1.413804 9 1 0 -2.302739 2.196992 -0.809437 10 6 0 -0.153014 2.146219 0.713259 11 6 0 0.461080 -0.529823 1.766927 12 1 0 -1.228309 -2.379591 0.930606 13 1 0 -3.195104 -2.007325 -0.553239 14 1 0 0.698256 -1.513818 2.144423 15 8 0 2.044210 1.085546 -0.522795 16 16 0 2.138369 -0.318913 -0.396390 17 8 0 1.819117 -1.442748 -1.185884 18 1 0 -0.356363 3.129661 0.312801 19 1 0 1.102734 0.241802 2.167827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.467528 1.471526 0.000000 4 C 2.875239 2.525593 1.485656 0.000000 5 C 2.439604 2.832335 2.523750 1.472042 0.000000 6 C 1.457390 2.436002 2.870434 2.467259 1.347407 7 H 4.603256 3.453723 2.146747 2.775333 4.222693 8 H 1.088473 2.134277 3.468801 3.962252 3.394887 9 H 2.130604 1.090537 2.186227 3.497527 3.922759 10 C 3.673706 2.439890 1.344972 2.484728 3.778233 11 C 4.222450 3.782767 2.487841 1.347727 2.444129 12 H 3.442499 3.922359 3.496740 2.187736 1.090102 13 H 2.183677 3.392541 3.958580 3.468730 2.133678 14 H 4.877962 4.662966 3.485971 2.137581 2.699695 15 O 4.993657 4.132643 3.107777 3.325020 4.435743 16 S 5.025803 4.488104 3.452428 3.053063 3.887842 17 O 4.950924 4.773034 4.049975 3.433361 3.726452 18 H 4.041346 2.699132 2.138453 3.485515 4.661309 19 H 4.923977 4.224433 2.777251 2.146009 3.453912 6 7 8 9 10 6 C 0.000000 7 H 4.920218 0.000000 8 H 2.183939 5.562501 0.000000 9 H 3.440512 3.716770 2.494487 0.000000 10 C 4.214548 1.081969 4.571561 2.634862 0.000000 11 C 3.677499 2.701981 5.308724 4.659599 2.940838 12 H 2.130151 4.927904 4.305910 5.012710 4.656872 13 H 1.089544 6.004287 2.458560 4.305606 5.301911 14 H 4.042362 3.726506 5.936297 5.612608 4.021039 15 O 5.125068 2.491276 5.894214 4.495936 2.735077 16 S 4.761000 3.300467 5.971689 5.120920 3.543816 17 O 4.465005 4.493892 5.792028 5.511725 4.514059 18 H 4.873217 1.800438 4.761589 2.432626 1.081146 19 H 4.602371 2.091435 6.007133 4.927891 2.705452 11 12 13 14 15 11 C 0.000000 12 H 2.641043 0.000000 13 H 4.575354 2.491718 0.000000 14 H 1.080278 2.436097 4.762266 0.000000 15 O 3.218468 4.982863 6.084175 3.960092 0.000000 16 S 2.745490 4.164352 5.596540 3.155543 1.413276 17 O 3.375913 3.826749 5.085410 3.514587 2.623476 18 H 4.021756 5.611937 5.932715 5.101858 3.261806 19 H 1.080669 3.719701 5.561850 1.801763 2.972831 16 17 18 19 16 S 0.000000 17 O 1.410045 0.000000 18 H 4.315009 5.280691 0.000000 19 H 2.821728 3.820771 3.729586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220386 0.7364724 0.6376431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9119400777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 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) = -0.115206337043E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229247 -0.000072327 0.000060531 2 6 -0.000544073 0.000048919 0.000276132 3 6 -0.000483368 0.000185070 0.000224120 4 6 -0.000277097 0.000205040 0.000151117 5 6 0.000038631 0.000060418 -0.000082133 6 6 0.000073389 -0.000084417 -0.000176636 7 1 -0.000050874 0.000032873 0.000016119 8 1 -0.000018973 -0.000015266 0.000005390 9 1 -0.000066984 -0.000003388 0.000043269 10 6 -0.000645711 0.000302929 0.000289162 11 6 -0.000394392 0.000376527 0.000352145 12 1 0.000020721 0.000010491 -0.000018411 13 1 0.000034029 -0.000008455 -0.000030696 14 1 -0.000026323 0.000037042 0.000035769 15 8 0.001418750 -0.000323821 -0.000177055 16 16 0.001073460 -0.000615800 -0.000700960 17 8 0.000195304 -0.000194851 -0.000343031 18 1 -0.000073999 0.000019440 0.000044414 19 1 -0.000043241 0.000039574 0.000030753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418750 RMS 0.000334044 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 = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006622879 at pt 95 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 4.78285 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.857786 0.137819 -0.761253 2 6 0 -2.096043 1.197706 -0.428195 3 6 0 -0.918808 1.071834 0.445898 4 6 0 -0.599041 -0.282179 0.967643 5 6 0 -1.476670 -1.387572 0.549198 6 6 0 -2.538728 -1.191680 -0.256412 7 1 0 0.727030 2.128322 1.330145 8 1 0 -3.724848 0.231751 -1.412552 9 1 0 -2.317850 2.198465 -0.800397 10 6 0 -0.165117 2.151713 0.718467 11 6 0 0.453855 -0.522804 1.773315 12 1 0 -1.223567 -2.378520 0.926433 13 1 0 -3.189045 -2.011275 -0.560432 14 1 0 0.692963 -1.505881 2.151806 15 8 0 2.063927 1.081431 -0.525058 16 16 0 2.145845 -0.323459 -0.401045 17 8 0 1.821827 -1.445391 -1.190730 18 1 0 -0.372888 3.135637 0.321615 19 1 0 1.093909 0.250581 2.173274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347048 0.000000 3 C 2.467637 1.471654 0.000000 4 C 2.875311 2.525756 1.485874 0.000000 5 C 2.439587 2.832417 2.523997 1.472149 0.000000 6 C 1.457474 2.436112 2.870693 2.467364 1.347348 7 H 4.602928 3.453628 2.146355 2.774957 4.222284 8 H 1.088490 2.134252 3.468924 3.962338 3.394846 9 H 2.130569 1.090528 2.186290 3.497694 3.922837 10 C 3.673664 2.439968 1.344798 2.484796 3.778275 11 C 4.222253 3.782695 2.487792 1.347441 2.444016 12 H 3.442516 3.922451 3.496961 2.187779 1.090112 13 H 2.183727 3.392594 3.958817 3.468848 2.133661 14 H 4.878062 4.663084 3.486051 2.137514 2.699937 15 O 5.016917 4.162722 3.136807 3.343500 4.448127 16 S 5.037743 4.506473 3.472212 3.067476 3.893317 17 O 4.958809 4.787184 4.065226 3.445612 3.729716 18 H 4.041564 2.699455 2.138401 3.485680 4.661497 19 H 4.923419 4.223799 2.776565 2.145567 3.453845 6 7 8 9 10 6 C 0.000000 7 H 4.919832 0.000000 8 H 2.183964 5.562246 0.000000 9 H 3.440609 3.716910 2.494462 0.000000 10 C 4.214581 1.081953 4.571562 2.635032 0.000000 11 C 3.677328 2.701757 5.308546 4.659575 2.940896 12 H 2.130108 4.927416 4.305900 5.012802 4.656885 13 H 1.089530 6.003847 2.458528 4.305632 5.301904 14 H 4.042532 3.726086 5.936420 5.612725 4.021040 15 O 5.140393 2.514966 5.917730 4.530292 2.767760 16 S 4.766545 3.319832 5.983013 5.142388 3.566557 17 O 4.466740 4.508305 5.798933 5.528741 4.531241 18 H 4.873464 1.800454 4.761883 2.433121 1.081095 19 H 4.602123 2.090784 6.006573 4.927176 2.704794 11 12 13 14 15 11 C 0.000000 12 H 2.640954 0.000000 13 H 4.575220 2.491734 0.000000 14 H 1.080218 2.436417 4.762525 0.000000 15 O 3.232402 4.988558 6.095883 3.967283 0.000000 16 S 2.762320 4.163942 5.597783 3.166392 1.412730 17 O 3.392356 3.824596 5.081962 3.528533 2.624226 18 H 4.021831 5.612075 5.932912 5.101895 3.297679 19 H 1.080629 3.719876 5.561729 1.801771 2.985338 16 17 18 19 16 S 0.000000 17 O 1.409724 0.000000 18 H 4.339539 5.299980 0.000000 19 H 2.839579 3.837018 3.728764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176582 0.7321291 0.6341895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5458899446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 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) = -0.116814054448E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228744 -0.000065400 0.000076099 2 6 -0.000511918 0.000043636 0.000258274 3 6 -0.000444169 0.000169977 0.000193886 4 6 -0.000246292 0.000188807 0.000121298 5 6 0.000047165 0.000056955 -0.000089333 6 6 0.000061335 -0.000072789 -0.000154991 7 1 -0.000046723 0.000030666 0.000012932 8 1 -0.000020032 -0.000014069 0.000008304 9 1 -0.000062686 -0.000004696 0.000040925 10 6 -0.000586527 0.000276093 0.000239078 11 6 -0.000345690 0.000346744 0.000293203 12 1 0.000020916 0.000010998 -0.000019561 13 1 0.000030833 -0.000006502 -0.000026801 14 1 -0.000021729 0.000034006 0.000028998 15 8 0.001299753 -0.000312439 -0.000133881 16 16 0.000982414 -0.000573797 -0.000590736 17 8 0.000178745 -0.000161702 -0.000322308 18 1 -0.000066898 0.000017142 0.000037350 19 1 -0.000039753 0.000036368 0.000027264 ------------------------------------------------------------------- Cartesian Forces: Max 0.001299753 RMS 0.000303553 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007142776 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.04857 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.862897 0.136427 -0.759669 2 6 0 -2.106439 1.198857 -0.422831 3 6 0 -0.927675 1.075527 0.449757 4 6 0 -0.603743 -0.278258 0.970064 5 6 0 -1.475722 -1.386546 0.547156 6 6 0 -2.537481 -1.193346 -0.259410 7 1 0 0.716787 2.134947 1.332212 8 1 0 -3.730529 0.228412 -1.410513 9 1 0 -2.333452 2.199894 -0.791099 10 6 0 -0.177181 2.157225 0.723180 11 6 0 0.446915 -0.515710 1.779165 12 1 0 -1.218306 -2.377430 0.921656 13 1 0 -3.183100 -2.015167 -0.567359 14 1 0 0.688167 -1.497919 2.158392 15 8 0 2.083769 1.077143 -0.526901 16 16 0 2.153365 -0.328135 -0.405346 17 8 0 1.824554 -1.447821 -1.195726 18 1 0 -0.389336 3.141523 0.329714 19 1 0 1.085043 0.259492 2.178594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347013 0.000000 3 C 2.467732 1.471770 0.000000 4 C 2.875364 2.525891 1.486064 0.000000 5 C 2.439568 2.832488 2.524211 1.472243 0.000000 6 C 1.457550 2.436214 2.870919 2.467455 1.347296 7 H 4.602628 3.453556 2.146009 2.774619 4.221886 8 H 1.088506 2.134232 3.469034 3.962405 3.394807 9 H 2.130538 1.090518 2.186351 3.497832 3.922904 10 C 3.673627 2.440051 1.344646 2.484852 3.778294 11 C 4.222063 3.782612 2.487742 1.347186 2.443918 12 H 3.442530 3.922532 3.497151 2.187819 1.090122 13 H 2.183774 3.392644 3.959022 3.468948 2.133647 14 H 4.878137 4.663169 3.486116 2.137458 2.700167 15 O 5.040698 4.193268 3.165859 3.361658 4.460195 16 S 5.050173 4.525257 3.492030 3.081540 3.898431 17 O 4.967110 4.801560 4.080400 3.457622 3.732722 18 H 4.041764 2.699763 2.138354 3.485818 4.661644 19 H 4.922882 4.223196 2.775937 2.145162 3.453773 6 7 8 9 10 6 C 0.000000 7 H 4.919456 0.000000 8 H 2.183987 5.562017 0.000000 9 H 3.440697 3.717072 2.494441 0.000000 10 C 4.214596 1.081940 4.571569 2.635216 0.000000 11 C 3.677172 2.701589 5.308371 4.659528 2.940950 12 H 2.130069 4.926935 4.305890 5.012881 4.656869 13 H 1.089517 6.003410 2.458503 4.305659 5.301876 14 H 4.042689 3.725737 5.936512 5.612798 4.021037 15 O 5.155834 2.538482 5.941984 4.565327 2.800210 16 S 4.772203 3.339107 5.995024 5.164423 3.589155 17 O 4.468646 4.522593 5.806448 5.546040 4.548132 18 H 4.873672 1.800473 4.762161 2.433613 1.081049 19 H 4.601878 2.090289 6.006030 4.926494 2.704225 11 12 13 14 15 11 C 0.000000 12 H 2.640887 0.000000 13 H 4.575101 2.491750 0.000000 14 H 1.080162 2.436738 4.762769 0.000000 15 O 3.245677 4.993605 6.107694 3.973595 0.000000 16 S 2.778354 4.162777 5.599124 3.176155 1.412241 17 O 3.408328 3.821842 5.078713 3.541751 2.624874 18 H 4.021888 5.612168 5.933069 5.101911 3.333422 19 H 1.080597 3.720036 5.561599 1.801781 2.997618 16 17 18 19 16 S 0.000000 17 O 1.409438 0.000000 18 H 4.363963 5.318868 0.000000 19 H 2.857160 3.853289 3.728036 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5137009 0.7278120 0.6306938 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1869045961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000528 0.000279 0.000233 Rot= 1.000000 -0.000013 0.000021 -0.000096 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) = -0.118277405154E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226774 -0.000059527 0.000088753 2 6 -0.000480807 0.000038885 0.000241673 3 6 -0.000407566 0.000155806 0.000166758 4 6 -0.000218486 0.000173412 0.000095203 5 6 0.000053461 0.000053659 -0.000094757 6 6 0.000050128 -0.000062159 -0.000135617 7 1 -0.000042753 0.000028449 0.000009779 8 1 -0.000020691 -0.000013049 0.000010773 9 1 -0.000058492 -0.000005895 0.000038745 10 6 -0.000532066 0.000251300 0.000195290 11 6 -0.000303131 0.000318818 0.000242668 12 1 0.000020784 0.000011617 -0.000020483 13 1 0.000027783 -0.000004758 -0.000023350 14 1 -0.000017879 0.000031278 0.000023290 15 8 0.001189929 -0.000300525 -0.000095720 16 16 0.000899342 -0.000532362 -0.000497420 17 8 0.000164256 -0.000133194 -0.000300944 18 1 -0.000060476 0.000015014 0.000031396 19 1 -0.000036561 0.000033230 0.000023963 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189929 RMS 0.000276129 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 = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007785830 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.31429 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.868437 0.135062 -0.757668 2 6 0 -2.117152 1.200000 -0.417314 3 6 0 -0.936601 1.079227 0.453393 4 6 0 -0.608320 -0.274292 0.972138 5 6 0 -1.474560 -1.385488 0.544805 6 6 0 -2.536356 -1.194957 -0.262269 7 1 0 0.706584 2.141708 1.333800 8 1 0 -3.736913 0.225107 -1.407682 9 1 0 -2.349524 2.201277 -0.781534 10 6 0 -0.189175 2.162739 0.727379 11 6 0 0.440251 -0.508562 1.784488 12 1 0 -1.212548 -2.376317 0.916277 13 1 0 -3.177298 -2.018990 -0.574014 14 1 0 0.683840 -1.489944 2.164213 15 8 0 2.103704 1.072694 -0.528298 16 16 0 2.160927 -0.332921 -0.409310 17 8 0 1.827305 -1.450043 -1.200847 18 1 0 -0.405692 3.147317 0.337120 19 1 0 1.076163 0.268508 2.183754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346983 0.000000 3 C 2.467814 1.471876 0.000000 4 C 2.875401 2.526002 1.486229 0.000000 5 C 2.439549 2.832551 2.524396 1.472325 0.000000 6 C 1.457618 2.436307 2.871115 2.467531 1.347250 7 H 4.602352 3.453506 2.145703 2.774316 4.221495 8 H 1.088521 2.134215 3.469131 3.962454 3.394770 9 H 2.130512 1.090508 2.186411 3.497942 3.922960 10 C 3.673593 2.440140 1.344512 2.484896 3.778288 11 C 4.221875 3.782516 2.487691 1.346958 2.443832 12 H 3.442541 3.922603 3.497312 2.187857 1.090130 13 H 2.183819 3.392692 3.959196 3.469035 2.133634 14 H 4.878187 4.663222 3.486169 2.137412 2.700386 15 O 5.064973 4.224234 3.194873 3.379461 4.471933 16 S 5.063088 4.544433 3.511851 3.095248 3.903204 17 O 4.975837 4.816159 4.095472 3.469369 3.735476 18 H 4.041949 2.700057 2.138313 3.485931 4.661752 19 H 4.922362 4.222617 2.775362 2.144792 3.453701 6 7 8 9 10 6 C 0.000000 7 H 4.919089 0.000000 8 H 2.184008 5.561812 0.000000 9 H 3.440777 3.717255 2.494425 0.000000 10 C 4.214593 1.081930 4.571581 2.635415 0.000000 11 C 3.677030 2.701478 5.308194 4.659457 2.941004 12 H 2.130036 4.926453 4.305882 5.012948 4.656823 13 H 1.089504 6.002974 2.458484 4.305685 5.301826 14 H 4.042833 3.725453 5.936572 5.612828 4.021037 15 O 5.171380 2.561668 5.966953 4.600985 2.832352 16 S 4.777991 3.358174 6.007717 5.186991 3.611559 17 O 4.470742 4.536642 5.814588 5.563619 4.564695 18 H 4.873843 1.800494 4.762424 2.434104 1.081006 19 H 4.601637 2.089950 6.005498 4.925836 2.703742 11 12 13 14 15 11 C 0.000000 12 H 2.640841 0.000000 13 H 4.574996 2.491765 0.000000 14 H 1.080110 2.437065 4.762999 0.000000 15 O 3.258285 4.998000 6.119606 3.979039 0.000000 16 S 2.793621 4.160886 5.600589 3.184888 1.411803 17 O 3.423817 3.818494 5.075694 3.554255 2.625437 18 H 4.021932 5.612216 5.933185 5.101915 3.368987 19 H 1.080572 3.720187 5.561462 1.801792 3.009615 16 17 18 19 16 S 0.000000 17 O 1.409182 0.000000 18 H 4.388251 5.337352 0.000000 19 H 2.874441 3.869516 3.727398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101707 0.7235235 0.6271613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8353249617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 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) = -0.119610494855E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.16D-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 -0.000223410 -0.000054537 0.000098781 2 6 -0.000450973 0.000034633 0.000226505 3 6 -0.000373541 0.000142479 0.000142586 4 6 -0.000193648 0.000158867 0.000072681 5 6 0.000057601 0.000050557 -0.000098509 6 6 0.000039948 -0.000052475 -0.000118493 7 1 -0.000038948 0.000026241 0.000006650 8 1 -0.000020964 -0.000012182 0.000012843 9 1 -0.000054439 -0.000007011 0.000036778 10 6 -0.000481556 0.000228241 0.000156617 11 6 -0.000265958 0.000292607 0.000199441 12 1 0.000020343 0.000012329 -0.000021166 13 1 0.000024931 -0.000003194 -0.000020329 14 1 -0.000014665 0.000028811 0.000018489 15 8 0.001088152 -0.000288172 -0.000062117 16 16 0.000823754 -0.000491887 -0.000418467 17 8 0.000151611 -0.000108530 -0.000279491 18 1 -0.000054599 0.000013041 0.000026313 19 1 -0.000033638 0.000030184 0.000020888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088152 RMS 0.000251381 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008568773 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.58001 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.874405 0.133725 -0.755248 2 6 0 -2.128175 1.201133 -0.411632 3 6 0 -0.945568 1.082924 0.456799 4 6 0 -0.612770 -0.270292 0.973863 5 6 0 -1.473203 -1.384399 0.542151 6 6 0 -2.535368 -1.196512 -0.264990 7 1 0 0.696508 2.148557 1.334808 8 1 0 -3.743998 0.221837 -1.404057 9 1 0 -2.366054 2.202614 -0.771682 10 6 0 -0.201059 2.168235 0.731035 11 6 0 0.433853 -0.501376 1.789294 12 1 0 -1.206323 -2.375176 0.910306 13 1 0 -3.171662 -2.022734 -0.580399 14 1 0 0.679952 -1.481970 2.169302 15 8 0 2.123693 1.068098 -0.529227 16 16 0 2.168530 -0.337800 -0.412954 17 8 0 1.830089 -1.452060 -1.206068 18 1 0 -0.421927 3.153009 0.343832 19 1 0 1.067289 0.277601 2.188725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346956 0.000000 3 C 2.467884 1.471972 0.000000 4 C 2.875422 2.526092 1.486373 0.000000 5 C 2.439531 2.832607 2.524553 1.472398 0.000000 6 C 1.457680 2.436393 2.871284 2.467595 1.347208 7 H 4.602097 3.453476 2.145434 2.774044 4.221105 8 H 1.088535 2.134201 3.469217 3.962485 3.394735 9 H 2.130491 1.090498 2.186470 3.498028 3.923009 10 C 3.673560 2.440235 1.344395 2.484931 3.778258 11 C 4.221685 3.782407 2.487640 1.346754 2.443760 12 H 3.442551 3.922667 3.497445 2.187894 1.090139 13 H 2.183861 3.392737 3.959341 3.469108 2.133624 14 H 4.878209 4.663243 3.486211 2.137374 2.700596 15 O 5.089708 4.255574 3.223791 3.396881 4.483331 16 S 5.076484 4.563988 3.531647 3.108608 3.907661 17 O 4.985000 4.830985 4.110419 3.480838 3.737993 18 H 4.042117 2.700339 2.138274 3.486023 4.661823 19 H 4.921853 4.222056 2.774835 2.144452 3.453629 6 7 8 9 10 6 C 0.000000 7 H 4.918725 0.000000 8 H 2.184028 5.561629 0.000000 9 H 3.440852 3.717459 2.494415 0.000000 10 C 4.214568 1.081922 4.571597 2.635629 0.000000 11 C 3.676897 2.701423 5.308010 4.659360 2.941062 12 H 2.130007 4.925964 4.305874 5.013005 4.656745 13 H 1.089493 6.002534 2.458471 4.305712 5.301750 14 H 4.042963 3.725235 5.936598 5.612815 4.021043 15 O 5.187016 2.584352 5.992603 4.637213 2.864094 16 S 4.783924 3.376905 6.021085 5.210071 3.633713 17 O 4.473047 4.550329 5.823365 5.581483 4.580881 18 H 4.873976 1.800515 4.762672 2.434595 1.080967 19 H 4.601398 2.089767 6.004971 4.925193 2.703343 11 12 13 14 15 11 C 0.000000 12 H 2.640819 0.000000 13 H 4.574901 2.491782 0.000000 14 H 1.080062 2.437401 4.763215 0.000000 15 O 3.270222 5.001740 6.131610 3.983628 0.000000 16 S 2.808159 4.158311 5.602204 3.192653 1.411410 17 O 3.438818 3.814575 5.072932 3.566066 2.625931 18 H 4.021971 5.612219 5.933259 5.101912 3.404302 19 H 1.080552 3.720336 5.561322 1.801804 3.021281 16 17 18 19 16 S 0.000000 17 O 1.408953 0.000000 18 H 4.412362 5.355412 0.000000 19 H 2.891398 3.885641 3.726844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070708 0.7192653 0.6235967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4914444827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 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) = -0.120825616829E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-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 -0.000218821 -0.000050259 0.000106546 2 6 -0.000422510 0.000030834 0.000212812 3 6 -0.000341984 0.000129936 0.000121075 4 6 -0.000171614 0.000145157 0.000053445 5 6 0.000059789 0.000047628 -0.000100800 6 6 0.000030819 -0.000043672 -0.000103446 7 1 -0.000035319 0.000024053 0.000003552 8 1 -0.000020892 -0.000011449 0.000014577 9 1 -0.000050535 -0.000008081 0.000035041 10 6 -0.000434407 0.000206684 0.000122118 11 6 -0.000233528 0.000267981 0.000162576 12 1 0.000019627 0.000013103 -0.000021641 13 1 0.000022296 -0.000001783 -0.000017707 14 1 -0.000011998 0.000026569 0.000014462 15 8 0.000993522 -0.000275433 -0.000032609 16 16 0.000755057 -0.000452706 -0.000351612 17 8 0.000140615 -0.000087022 -0.000258358 18 1 -0.000049160 0.000011211 0.000021916 19 1 -0.000030960 0.000027249 0.000018054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993522 RMS 0.000228967 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 = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009516938 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 5.84573 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.880800 0.132417 -0.752406 2 6 0 -2.139503 1.202255 -0.405769 3 6 0 -0.954558 1.086610 0.459966 4 6 0 -0.617093 -0.266271 0.975242 5 6 0 -1.471670 -1.383280 0.539198 6 6 0 -2.534526 -1.198008 -0.267576 7 1 0 0.686653 2.155442 1.335120 8 1 0 -3.751780 0.218606 -1.399634 9 1 0 -2.383037 2.203907 -0.761507 10 6 0 -0.212789 2.173690 0.734108 11 6 0 0.427706 -0.494173 1.793600 12 1 0 -1.199668 -2.374003 0.903753 13 1 0 -3.166211 -2.026390 -0.586527 14 1 0 0.676472 -1.474010 2.173694 15 8 0 2.143698 1.063368 -0.529664 16 16 0 2.176179 -0.342752 -0.416294 17 8 0 1.832919 -1.453874 -1.211371 18 1 0 -0.437999 3.158589 0.349836 19 1 0 1.058438 0.286743 2.193483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.467942 1.472062 0.000000 4 C 2.875429 2.526162 1.486499 0.000000 5 C 2.439514 2.832658 2.524686 1.472463 0.000000 6 C 1.457737 2.436473 2.871427 2.467647 1.347172 7 H 4.601860 3.453464 2.145197 2.773798 4.220711 8 H 1.088548 2.134190 3.469292 3.962500 3.394703 9 H 2.130474 1.090488 2.186527 3.498090 3.923051 10 C 3.673527 2.440334 1.344291 2.484957 3.778201 11 C 4.221489 3.782281 2.487590 1.346571 2.443699 12 H 3.442560 3.922724 3.497552 2.187931 1.090147 13 H 2.183901 3.392779 3.959460 3.469171 2.133616 14 H 4.878202 4.663233 3.486244 2.137342 2.700800 15 O 5.114867 4.287243 3.252553 3.413891 4.494378 16 S 5.090363 4.583914 3.551397 3.121633 3.911836 17 O 4.994609 4.846045 4.125222 3.492025 3.740292 18 H 4.042268 2.700611 2.138237 3.486097 4.661856 19 H 4.921349 4.221505 2.774351 2.144141 3.453561 6 7 8 9 10 6 C 0.000000 7 H 4.918359 0.000000 8 H 2.184046 5.561465 0.000000 9 H 3.440922 3.717686 2.494410 0.000000 10 C 4.214520 1.081917 4.571615 2.635859 0.000000 11 C 3.676771 2.701428 5.307814 4.659236 2.941130 12 H 2.129982 4.925460 4.305867 5.013054 4.656632 13 H 1.089482 6.002083 2.458463 4.305739 5.301645 14 H 4.043078 3.725082 5.936584 5.612760 4.021058 15 O 5.202720 2.606344 6.018898 4.673961 2.895335 16 S 4.790023 3.395160 6.035128 5.233649 3.655553 17 O 4.475578 4.563519 5.832795 5.599645 4.596632 18 H 4.874070 1.800536 4.762907 2.435093 1.080930 19 H 4.601161 2.089748 6.004442 4.924554 2.703028 11 12 13 14 15 11 C 0.000000 12 H 2.640821 0.000000 13 H 4.574815 2.491799 0.000000 14 H 1.080018 2.437752 4.763418 0.000000 15 O 3.281481 5.004827 6.143693 3.987378 0.000000 16 S 2.822006 4.155099 5.603993 3.199516 1.411056 17 O 3.453332 3.810115 5.070454 3.577211 2.626369 18 H 4.022010 5.612178 5.933289 5.101909 3.439277 19 H 1.080536 3.720486 5.561178 1.801816 3.032568 16 17 18 19 16 S 0.000000 17 O 1.408746 0.000000 18 H 4.436244 5.373011 0.000000 19 H 2.908014 3.901615 3.726373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044057 0.7150379 0.6200049 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1555292528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000008 0.000005 -0.000098 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) = -0.121933547675E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-09 Max=8.19D-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 -0.000213255 -0.000046599 0.000112455 2 6 -0.000395420 0.000027455 0.000200531 3 6 -0.000312720 0.000118138 0.000101910 4 6 -0.000152137 0.000132214 0.000037117 5 6 0.000060308 0.000044836 -0.000101903 6 6 0.000022663 -0.000035632 -0.000090262 7 1 -0.000031888 0.000021903 0.000000490 8 1 -0.000020522 -0.000010829 0.000016045 9 1 -0.000046778 -0.000009126 0.000033545 10 6 -0.000390201 0.000186449 0.000091041 11 6 -0.000205300 0.000244841 0.000131257 12 1 0.000018680 0.000013929 -0.000021940 13 1 0.000019878 -0.000000503 -0.000015436 14 1 -0.000009801 0.000024514 0.000011097 15 8 0.000905344 -0.000262358 -0.000006748 16 16 0.000692651 -0.000415055 -0.000294861 17 8 0.000131092 -0.000068128 -0.000237874 18 1 -0.000044086 0.000009512 0.000018065 19 1 -0.000028508 0.000024440 0.000015473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905344 RMS 0.000208606 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 47 Maximum DWI gradient std dev = 0.010656707 at pt 143 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.11145 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.887624 0.131142 -0.749134 2 6 0 -2.151137 1.203366 -0.399704 3 6 0 -0.963554 1.090273 0.462887 4 6 0 -0.621294 -0.262240 0.976279 5 6 0 -1.469981 -1.382131 0.535949 6 6 0 -2.533844 -1.199442 -0.270030 7 1 0 0.677120 2.162311 1.334609 8 1 0 -3.760261 0.215420 -1.394399 9 1 0 -2.400471 2.205158 -0.750970 10 6 0 -0.224311 2.179079 0.736547 11 6 0 0.421791 -0.486971 1.797421 12 1 0 -1.192615 -2.372796 0.896624 13 1 0 -3.160963 -2.029949 -0.592412 14 1 0 0.673360 -1.466081 2.177425 15 8 0 2.163676 1.058519 -0.529582 16 16 0 2.183879 -0.347759 -0.419345 17 8 0 1.835810 -1.455479 -1.216741 18 1 0 -0.453855 3.164037 0.355097 19 1 0 1.049619 0.295903 2.198014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.467989 1.472144 0.000000 4 C 2.875422 2.526213 1.486608 0.000000 5 C 2.439497 2.832705 2.524795 1.472520 0.000000 6 C 1.457791 2.436548 2.871545 2.467688 1.347139 7 H 4.601634 3.453470 2.144989 2.773577 4.220305 8 H 1.088561 2.134182 3.469358 3.962498 3.394672 9 H 2.130461 1.090478 2.186584 3.498130 3.923087 10 C 3.673490 2.440439 1.344198 2.484976 3.778114 11 C 4.221283 3.782137 2.487541 1.346404 2.443650 12 H 3.442569 3.922775 3.497634 2.187967 1.090154 13 H 2.183939 3.392818 3.959551 3.469223 2.133609 14 H 4.878164 4.663189 3.486270 2.137315 2.701000 15 O 5.140414 4.319197 3.281093 3.430463 4.505063 16 S 5.104728 4.604209 3.571078 3.134337 3.915763 17 O 5.004683 4.861353 4.139860 3.502929 3.742400 18 H 4.042401 2.700874 2.138202 3.486155 4.661852 19 H 4.920844 4.220956 2.773906 2.143854 3.453497 6 7 8 9 10 6 C 0.000000 7 H 4.917982 0.000000 8 H 2.184064 5.561314 0.000000 9 H 3.440987 3.717935 2.494411 0.000000 10 C 4.214445 1.081914 4.571633 2.636107 0.000000 11 C 3.676649 2.701497 5.307601 4.659079 2.941211 12 H 2.129962 4.924930 4.305863 5.013097 4.656479 13 H 1.089472 6.001611 2.458460 4.305766 5.301507 14 H 4.043179 3.724995 5.936529 5.612658 4.021087 15 O 5.218472 2.627435 6.045804 4.711182 2.925956 16 S 4.796308 3.412789 6.049851 5.257721 3.677006 17 O 4.478358 4.576064 5.842899 5.618121 4.611881 18 H 4.874124 1.800556 4.763129 2.435600 1.080896 19 H 4.600925 2.089905 6.003903 4.923909 2.702801 11 12 13 14 15 11 C 0.000000 12 H 2.640848 0.000000 13 H 4.574736 2.491819 0.000000 14 H 1.079975 2.438124 4.763610 0.000000 15 O 3.292058 5.007262 6.155839 3.990305 0.000000 16 S 2.835204 4.151296 5.605983 3.205546 1.410737 17 O 3.467366 3.805146 5.068288 3.587725 2.626760 18 H 4.022054 5.612088 5.933270 5.101910 3.473806 19 H 1.080525 3.720643 5.561031 1.801828 3.043434 16 17 18 19 16 S 0.000000 17 O 1.408559 0.000000 18 H 4.459833 5.390099 0.000000 19 H 2.924280 3.917396 3.725986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021814 0.7108415 0.6163905 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8278451200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 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) = -0.122943852103E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.19D-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 -0.000206995 -0.000043457 0.000116920 2 6 -0.000369655 0.000024464 0.000189581 3 6 -0.000285576 0.000107071 0.000084747 4 6 -0.000134938 0.000119988 0.000023295 5 6 0.000059432 0.000042139 -0.000102095 6 6 0.000015372 -0.000028269 -0.000078688 7 1 -0.000028689 0.000019799 -0.000002544 8 1 -0.000019894 -0.000010313 0.000017313 9 1 -0.000043153 -0.000010176 0.000032271 10 6 -0.000348641 0.000167384 0.000062809 11 6 -0.000180804 0.000223089 0.000104763 12 1 0.000017546 0.000014791 -0.000022112 13 1 0.000017653 0.000000670 -0.000013469 14 1 -0.000008010 0.000022622 0.000008299 15 8 0.000823123 -0.000249007 0.000015883 16 16 0.000635944 -0.000379113 -0.000246518 17 8 0.000122889 -0.000051396 -0.000218261 18 1 -0.000039330 0.000007944 0.000014658 19 1 -0.000026275 0.000021769 0.000013147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823123 RMS 0.000190073 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 = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012019749 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.37717 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.894882 0.129902 -0.745418 2 6 0 -2.163077 1.204466 -0.393413 3 6 0 -0.972535 1.093900 0.465550 4 6 0 -0.625376 -0.258215 0.976974 5 6 0 -1.468157 -1.380956 0.532406 6 6 0 -2.533337 -1.200811 -0.272358 7 1 0 0.668020 2.169109 1.333135 8 1 0 -3.769448 0.212288 -1.388331 9 1 0 -2.418357 2.206371 -0.740020 10 6 0 -0.235564 2.184374 0.738290 11 6 0 0.416090 -0.479794 1.800776 12 1 0 -1.185200 -2.371553 0.888918 13 1 0 -3.155939 -2.033403 -0.598066 14 1 0 0.670577 -1.458201 2.180534 15 8 0 2.183580 1.053569 -0.528954 16 16 0 2.191637 -0.352803 -0.422114 17 8 0 1.838776 -1.456870 -1.222167 18 1 0 -0.469431 3.169332 0.359567 19 1 0 1.040836 0.305050 2.202310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.468026 1.472220 0.000000 4 C 2.875400 2.526246 1.486704 0.000000 5 C 2.439482 2.832748 2.524881 1.472572 0.000000 6 C 1.457841 2.436617 2.871639 2.467718 1.347110 7 H 4.601414 3.453492 2.144807 2.773377 4.219879 8 H 1.088573 2.134176 3.469415 3.962478 3.394643 9 H 2.130453 1.090467 2.186640 3.498148 3.923119 10 C 3.673447 2.440548 1.344115 2.484987 3.777995 11 C 4.221063 3.781970 2.487493 1.346253 2.443612 12 H 3.442578 3.922822 3.497690 2.188003 1.090160 13 H 2.183976 3.392853 3.959616 3.469265 2.133604 14 H 4.878090 4.663110 3.486289 2.137292 2.701199 15 O 5.166313 4.351386 3.309339 3.446567 4.515371 16 S 5.119591 4.624873 3.590667 3.146738 3.919477 17 O 5.015243 4.876922 4.154309 3.513551 3.744342 18 H 4.042516 2.701132 2.138168 3.486200 4.661807 19 H 4.920330 4.220401 2.773497 2.143589 3.453439 6 7 8 9 10 6 C 0.000000 7 H 4.917586 0.000000 8 H 2.184082 5.561173 0.000000 9 H 3.441049 3.718210 2.494418 0.000000 10 C 4.214338 1.081913 4.571649 2.636375 0.000000 11 C 3.676529 2.701637 5.307364 4.658886 2.941312 12 H 2.129946 4.924365 4.305860 5.013134 4.656283 13 H 1.089463 6.001109 2.458462 4.305794 5.301328 14 H 4.043265 3.724980 5.936426 5.612508 4.021133 15 O 5.234250 2.647400 6.073288 4.748824 2.955822 16 S 4.802804 3.429629 6.065265 5.282281 3.697988 17 O 4.481415 4.587805 5.853706 5.636931 4.626547 18 H 4.874135 1.800576 4.763337 2.436124 1.080864 19 H 4.600685 2.090257 6.003344 4.923246 2.702667 11 12 13 14 15 11 C 0.000000 12 H 2.640903 0.000000 13 H 4.574663 2.491843 0.000000 14 H 1.079936 2.438523 4.763791 0.000000 15 O 3.301949 5.009042 6.168033 3.992429 0.000000 16 S 2.847795 4.146950 5.608204 3.210811 1.410448 17 O 3.480933 3.799705 5.066466 3.597647 2.627115 18 H 4.022108 5.611947 5.933198 5.101922 3.507761 19 H 1.080517 3.720812 5.560880 1.801838 3.053841 16 17 18 19 16 S 0.000000 17 O 1.408388 0.000000 18 H 4.483051 5.406611 0.000000 19 H 2.940190 3.932952 3.725684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004072 0.7066759 0.6127585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5086905713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000535 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 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) = -0.123865167420E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=8.19D-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 -0.000200311 -0.000040788 0.000120291 2 6 -0.000345152 0.000021850 0.000179874 3 6 -0.000260371 0.000096754 0.000069276 4 6 -0.000119760 0.000108428 0.000011630 5 6 0.000057426 0.000039500 -0.000101652 6 6 0.000008810 -0.000021489 -0.000068472 7 1 -0.000025776 0.000017750 -0.000005547 8 1 -0.000019049 -0.000009892 0.000018453 9 1 -0.000039647 -0.000011242 0.000031214 10 6 -0.000309530 0.000149349 0.000036960 11 6 -0.000159618 0.000202663 0.000082433 12 1 0.000016265 0.000015687 -0.000022200 13 1 0.000015608 0.000001741 -0.000011769 14 1 -0.000006573 0.000020869 0.000005993 15 8 0.000746508 -0.000235428 0.000035671 16 16 0.000584388 -0.000345038 -0.000205181 17 8 0.000115883 -0.000036454 -0.000199654 18 1 -0.000034857 0.000006500 0.000011612 19 1 -0.000024245 0.000019238 0.000011068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746508 RMS 0.000173193 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 = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013640250 at pt 191 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 6.64288 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902584 0.128705 -0.741238 2 6 0 -2.175321 1.205555 -0.386870 3 6 0 -0.981478 1.097477 0.467939 4 6 0 -0.629343 -0.254211 0.977328 5 6 0 -1.466219 -1.379758 0.528566 6 6 0 -2.533022 -1.202112 -0.274558 7 1 0 0.659469 2.175775 1.330543 8 1 0 -3.779358 0.209220 -1.381394 9 1 0 -2.436694 2.207550 -0.728608 10 6 0 -0.246479 2.189542 0.739263 11 6 0 0.410581 -0.472665 1.803683 12 1 0 -1.177457 -2.370278 0.880627 13 1 0 -3.151166 -2.036739 -0.603502 14 1 0 0.668078 -1.450392 2.183057 15 8 0 2.203359 1.048538 -0.527747 16 16 0 2.199461 -0.357865 -0.424610 17 8 0 1.841838 -1.458033 -1.227637 18 1 0 -0.484648 3.174448 0.363180 19 1 0 1.032091 0.314149 2.206365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468051 1.472291 0.000000 4 C 2.875364 2.526262 1.486788 0.000000 5 C 2.439469 2.832789 2.524945 1.472619 0.000000 6 C 1.457888 2.436683 2.871707 2.467738 1.347084 7 H 4.601195 3.453530 2.144649 2.773198 4.219423 8 H 1.088584 2.134173 3.469462 3.962440 3.394615 9 H 2.130449 1.090456 2.186696 3.498143 3.923148 10 C 3.673395 2.440663 1.344041 2.484992 3.777838 11 C 4.220821 3.781777 2.487446 1.346115 2.443587 12 H 3.442590 3.922864 3.497720 2.188040 1.090165 13 H 2.184012 3.392885 3.959652 3.469297 2.133600 14 H 4.877978 4.662992 3.486302 2.137272 2.701398 15 O 5.192526 4.383758 3.337210 3.462168 4.525287 16 S 5.134965 4.645904 3.610130 3.158846 3.923011 17 O 5.026317 4.892766 4.168540 3.523889 3.746146 18 H 4.042612 2.701387 2.138135 3.486232 4.661720 19 H 4.919799 4.219830 2.773119 2.143345 3.453387 6 7 8 9 10 6 C 0.000000 7 H 4.917160 0.000000 8 H 2.184100 5.561036 0.000000 9 H 3.441110 3.718513 2.494434 0.000000 10 C 4.214193 1.081916 4.571662 2.636667 0.000000 11 C 3.676408 2.701859 5.307096 4.658651 2.941439 12 H 2.129935 4.923750 4.305860 5.013165 4.656035 13 H 1.089453 6.000561 2.458469 4.305823 5.301101 14 H 4.043334 3.725042 5.936270 5.612303 4.021203 15 O 5.250032 2.665989 6.101317 4.786830 2.984780 16 S 4.809538 3.445500 6.081389 5.307326 3.718402 17 O 4.484780 4.598569 5.865255 5.656092 4.640536 18 H 4.874097 1.800595 4.763531 2.436673 1.080834 19 H 4.600441 2.090828 6.002755 4.922550 2.702633 11 12 13 14 15 11 C 0.000000 12 H 2.640991 0.000000 13 H 4.574594 2.491870 0.000000 14 H 1.079898 2.438957 4.763962 0.000000 15 O 3.311145 5.010164 6.180260 3.993770 0.000000 16 S 2.859819 4.142104 5.610689 3.215381 1.410186 17 O 3.494045 3.793825 5.065031 3.607022 2.627441 18 H 4.022179 5.611749 5.933065 5.101948 3.540992 19 H 1.080511 3.720999 5.560725 1.801847 3.063750 16 17 18 19 16 S 0.000000 17 O 1.408232 0.000000 18 H 4.505807 5.422465 0.000000 19 H 2.955737 3.948251 3.725472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990961 0.7025416 0.6091140 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1984338604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 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) = -0.124705450759E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-09 Max=8.19D-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 -0.000193438 -0.000038563 0.000122871 2 6 -0.000321847 0.000019612 0.000171345 3 6 -0.000236953 0.000087253 0.000055235 4 6 -0.000106346 0.000097491 0.000001766 5 6 0.000054504 0.000036886 -0.000100810 6 6 0.000002865 -0.000015217 -0.000059395 7 1 -0.000023205 0.000015753 -0.000008539 8 1 -0.000018011 -0.000009563 0.000019524 9 1 -0.000036239 -0.000012336 0.000030362 10 6 -0.000272766 0.000132204 0.000013138 11 6 -0.000141373 0.000183503 0.000063700 12 1 0.000014866 0.000016620 -0.000022244 13 1 0.000013706 0.000002725 -0.000010290 14 1 -0.000005434 0.000019231 0.000004107 15 8 0.000675267 -0.000221667 0.000052964 16 16 0.000537504 -0.000312941 -0.000169669 17 8 0.000109960 -0.000023028 -0.000182157 18 1 -0.000030643 0.000005178 0.000008869 19 1 -0.000022416 0.000016857 0.000009225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675267 RMS 0.000157837 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 10 Maximum DWI gradient std dev = 0.015568207 at pt 191 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 6.90859 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910743 0.127556 -0.736568 2 6 0 -2.187867 1.206632 -0.380049 3 6 0 -0.990354 1.100987 0.470033 4 6 0 -0.633198 -0.250248 0.977337 5 6 0 -1.464189 -1.378545 0.524423 6 6 0 -2.532921 -1.203339 -0.276631 7 1 0 0.651594 2.182242 1.326667 8 1 0 -3.790012 0.206233 -1.373539 9 1 0 -2.455475 2.208698 -0.716678 10 6 0 -0.256977 2.194547 0.739379 11 6 0 0.405241 -0.465614 1.806160 12 1 0 -1.169419 -2.368975 0.871736 13 1 0 -3.146677 -2.039944 -0.608725 14 1 0 0.665814 -1.442680 2.185033 15 8 0 2.222956 1.043451 -0.525927 16 16 0 2.207354 -0.362924 -0.426833 17 8 0 1.845015 -1.458955 -1.233142 18 1 0 -0.499415 3.179353 0.365854 19 1 0 1.023381 0.323162 2.210179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346871 0.000000 3 C 2.468065 1.472357 0.000000 4 C 2.875312 2.526260 1.486860 0.000000 5 C 2.439458 2.832829 2.524986 1.472662 0.000000 6 C 1.457934 2.436744 2.871748 2.467746 1.347061 7 H 4.600969 3.453582 2.144511 2.773036 4.218926 8 H 1.088594 2.134172 3.469499 3.962382 3.394588 9 H 2.130450 1.090445 2.186753 3.498114 3.923174 10 C 3.673329 2.440785 1.343973 2.484992 3.777638 11 C 4.220552 3.781550 2.487400 1.345988 2.443575 12 H 3.442603 3.922903 3.497723 2.188079 1.090169 13 H 2.184047 3.392914 3.959658 3.469320 2.133598 14 H 4.877822 4.662831 3.486310 2.137254 2.701602 15 O 5.219013 4.416250 3.364611 3.477222 4.534792 16 S 5.150866 4.667297 3.629427 3.170666 3.926398 17 O 5.037940 4.908896 4.182515 3.533940 3.747844 18 H 4.042685 2.701642 2.138103 3.486255 4.661584 19 H 4.919239 4.219232 2.772770 2.143117 3.453344 6 7 8 9 10 6 C 0.000000 7 H 4.916692 0.000000 8 H 2.184119 5.560898 0.000000 9 H 3.441168 3.718849 2.494458 0.000000 10 C 4.214004 1.081923 4.571668 2.636987 0.000000 11 C 3.676283 2.702175 5.306789 4.658364 2.941600 12 H 2.129928 4.923071 4.305864 5.013192 4.655728 13 H 1.089444 5.999955 2.458481 4.305853 5.300817 14 H 4.043387 3.725192 5.936053 5.612035 4.021303 15 O 5.265794 2.682933 6.129858 4.825133 3.012655 16 S 4.816541 3.460205 6.098245 5.332844 3.738133 17 O 4.488495 4.608166 5.877592 5.675618 4.653739 18 H 4.874006 1.800614 4.763713 2.437256 1.080806 19 H 4.600187 2.091651 6.002121 4.921807 2.702712 11 12 13 14 15 11 C 0.000000 12 H 2.641114 0.000000 13 H 4.574528 2.491903 0.000000 14 H 1.079861 2.439437 4.764126 0.000000 15 O 3.319638 5.010621 6.192507 3.994351 0.000000 16 S 2.871309 4.136800 5.613478 3.219326 1.409948 17 O 3.506713 3.787540 5.064034 3.615896 2.627742 18 H 4.022272 5.611486 5.932863 5.101996 3.573326 19 H 1.080507 3.721210 5.560564 1.801855 3.073121 16 17 18 19 16 S 0.000000 17 O 1.408087 0.000000 18 H 4.527989 5.437559 0.000000 19 H 2.970915 3.963267 3.725356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982648 0.6984396 0.6054631 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8975487053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 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) = -0.125472181576E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.19D-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 -0.000186615 -0.000036770 0.000124938 2 6 -0.000299649 0.000017763 0.000163929 3 6 -0.000215204 0.000078664 0.000042406 4 6 -0.000094490 0.000087156 -0.000006574 5 6 0.000050833 0.000034282 -0.000099782 6 6 -0.000002552 -0.000009385 -0.000051256 7 1 -0.000021048 0.000013803 -0.000011542 8 1 -0.000016791 -0.000009325 0.000020585 9 1 -0.000032915 -0.000013466 0.000029704 10 6 -0.000238279 0.000115797 -0.000008950 11 6 -0.000125734 0.000165570 0.000048040 12 1 0.000013376 0.000017592 -0.000022282 13 1 0.000011932 0.000003613 -0.000009009 14 1 -0.000004552 0.000017692 0.000002582 15 8 0.000609226 -0.000207829 0.000068083 16 16 0.000494884 -0.000282897 -0.000139044 17 8 0.000105027 -0.000010860 -0.000165804 18 1 -0.000026681 0.000003977 0.000006378 19 1 -0.000020769 0.000014625 0.000007596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609226 RMS 0.000143912 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 = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017867673 at pt 287 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 7.17430 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.919371 0.126464 -0.731377 2 6 0 -2.200706 1.207697 -0.372921 3 6 0 -0.999129 1.104408 0.471805 4 6 0 -0.636941 -0.246349 0.976995 5 6 0 -1.462091 -1.377324 0.519970 6 6 0 -2.533062 -1.204489 -0.278570 7 1 0 0.644527 2.188440 1.321329 8 1 0 -3.801436 0.203346 -1.364707 9 1 0 -2.474686 2.209818 -0.704179 10 6 0 -0.266967 2.199345 0.738541 11 6 0 0.400048 -0.458675 1.808223 12 1 0 -1.161122 -2.367653 0.862227 13 1 0 -3.142514 -2.043001 -0.613735 14 1 0 0.663736 -1.435097 2.186499 15 8 0 2.242305 1.038336 -0.523455 16 16 0 2.215319 -0.367955 -0.428780 17 8 0 1.848330 -1.459616 -1.238673 18 1 0 -0.513624 3.184010 0.367491 19 1 0 1.014704 0.332042 2.213755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346861 0.000000 3 C 2.468066 1.472420 0.000000 4 C 2.875241 2.526240 1.486923 0.000000 5 C 2.439449 2.832868 2.525004 1.472701 0.000000 6 C 1.457980 2.436802 2.871762 2.467742 1.347040 7 H 4.600730 3.453649 2.144393 2.772891 4.218375 8 H 1.088603 2.134173 3.469526 3.962300 3.394563 9 H 2.130457 1.090433 2.186810 3.498058 3.923197 10 C 3.673246 2.440914 1.343911 2.484988 3.777387 11 C 4.220249 3.781284 2.487355 1.345871 2.443578 12 H 3.442621 3.922940 3.497696 2.188120 1.090172 13 H 2.184082 3.392938 3.959631 3.469334 2.133597 14 H 4.877615 4.662620 3.486313 2.137237 2.701814 15 O 5.245726 4.448785 3.391431 3.491679 4.543863 16 S 5.167306 4.689038 3.648503 3.182197 3.929668 17 O 5.050146 4.925320 4.196185 3.543694 3.749464 18 H 4.042736 2.701901 2.138070 3.486269 4.661395 19 H 4.918639 4.218593 2.772447 2.142905 3.453310 6 7 8 9 10 6 C 0.000000 7 H 4.916169 0.000000 8 H 2.184139 5.560753 0.000000 9 H 3.441227 3.719224 2.494493 0.000000 10 C 4.213761 1.081935 4.571666 2.637341 0.000000 11 C 3.676150 2.702601 5.306432 4.658016 2.941802 12 H 2.129928 4.922310 4.305872 5.013215 4.655350 13 H 1.089436 5.999271 2.458498 4.305885 5.300464 14 H 4.043422 3.725441 5.935766 5.611695 4.021438 15 O 5.281512 2.697937 6.158873 4.863644 3.039247 16 S 4.823844 3.473532 6.115855 5.358816 3.757048 17 O 4.492603 4.616390 5.890770 5.695516 4.666032 18 H 4.873854 1.800634 4.763882 2.437886 1.080779 19 H 4.599919 2.092766 6.001429 4.920998 2.702917 11 12 13 14 15 11 C 0.000000 12 H 2.641280 0.000000 13 H 4.574463 2.491943 0.000000 14 H 1.079827 2.439972 4.764283 0.000000 15 O 3.327412 5.010408 6.204761 3.994197 0.000000 16 S 2.882294 4.131082 5.616614 3.222714 1.409732 17 O 3.518945 3.780887 5.063537 3.624316 2.628025 18 H 4.022395 5.611149 5.932581 5.102071 3.604560 19 H 1.080505 3.721451 5.560395 1.801861 3.081912 16 17 18 19 16 S 0.000000 17 O 1.407953 0.000000 18 H 4.549465 5.451775 0.000000 19 H 2.985710 3.977968 3.725346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979341 0.6943726 0.6018134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6066540040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 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) = -0.126172517960E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-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 -0.000179996 -0.000035400 0.000126674 2 6 -0.000278503 0.000016323 0.000157617 3 6 -0.000194992 0.000071118 0.000030618 4 6 -0.000084001 0.000077421 -0.000013646 5 6 0.000046542 0.000031663 -0.000098745 6 6 -0.000007514 -0.000003945 -0.000043881 7 1 -0.000019382 0.000011885 -0.000014585 8 1 -0.000015389 -0.000009179 0.000021685 9 1 -0.000029659 -0.000014628 0.000029234 10 6 -0.000206082 0.000099955 -0.000029545 11 6 -0.000112393 0.000148830 0.000034993 12 1 0.000011805 0.000018607 -0.000022335 13 1 0.000010261 0.000004408 -0.000007889 14 1 -0.000003882 0.000016233 0.000001363 15 8 0.000548253 -0.000193965 0.000081318 16 16 0.000456189 -0.000254978 -0.000112508 17 8 0.000100998 0.000000215 -0.000150632 18 1 -0.000022959 0.000002891 0.000004099 19 1 -0.000019298 0.000012547 0.000006166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548253 RMS 0.000131350 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 = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020615448 at pt 287 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 = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 7.43999 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.928482 0.125442 -0.725628 2 6 0 -2.213823 1.208749 -0.365464 3 6 0 -1.007759 1.107716 0.473224 4 6 0 -0.640571 -0.242543 0.976294 5 6 0 -1.459950 -1.376106 0.515199 6 6 0 -2.533475 -1.205553 -0.280367 7 1 0 0.638410 2.194288 1.314344 8 1 0 -3.813654 0.200583 -1.354833 9 1 0 -2.494298 2.210915 -0.691059 10 6 0 -0.276351 2.203889 0.736640 11 6 0 0.394983 -0.451888 1.809885 12 1 0 -1.152607 -2.366324 0.852078 13 1 0 -3.138726 -2.045891 -0.618527 14 1 0 0.661791 -1.427685 2.187491 15 8 0 2.261328 1.033227 -0.520295 16 16 0 2.223352 -0.372930 -0.430445 17 8 0 1.851803 -1.459993 -1.244217 18 1 0 -0.527154 3.188376 0.367980 19 1 0 1.006057 0.340738 2.217095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346852 0.000000 3 C 2.468053 1.472479 0.000000 4 C 2.875150 2.526199 1.486978 0.000000 5 C 2.439444 2.832907 2.524997 1.472737 0.000000 6 C 1.458025 2.436857 2.871745 2.467725 1.347022 7 H 4.600470 3.453733 2.144293 2.772763 4.217755 8 H 1.088611 2.134176 3.469543 3.962192 3.394538 9 H 2.130471 1.090420 2.186870 3.497974 3.923219 10 C 3.673142 2.441052 1.343853 2.484978 3.777076 11 C 4.219900 3.780969 2.487310 1.345761 2.443597 12 H 3.442642 3.922974 3.497637 2.188163 1.090174 13 H 2.184116 3.392958 3.959568 3.469337 2.133597 14 H 4.877349 4.662351 3.486311 2.137220 2.702037 15 O 5.272605 4.481267 3.417537 3.505479 4.552477 16 S 5.184294 4.711099 3.667289 3.193426 3.932851 17 O 5.062970 4.942034 4.209493 3.553137 3.751039 18 H 4.042762 2.702169 2.138038 3.486275 4.661146 19 H 4.917985 4.217900 2.772146 2.142706 3.453287 6 7 8 9 10 6 C 0.000000 7 H 4.915574 0.000000 8 H 2.184160 5.560597 0.000000 9 H 3.441286 3.719647 2.494540 0.000000 10 C 4.213455 1.081952 4.571653 2.637739 0.000000 11 C 3.676007 2.703159 5.306014 4.657594 2.942056 12 H 2.129933 4.921444 4.305884 5.013234 4.654889 13 H 1.089427 5.998488 2.458520 4.305919 5.300029 14 H 4.043438 3.725805 5.935396 5.611270 4.021618 15 O 5.297154 2.710687 6.188308 4.902253 3.064335 16 S 4.831479 3.485246 6.134236 5.385201 3.774997 17 O 4.497156 4.623021 5.904842 5.715780 4.677271 18 H 4.873632 1.800654 4.764040 2.438576 1.080753 19 H 4.599632 2.094223 6.000661 4.920102 2.703266 11 12 13 14 15 11 C 0.000000 12 H 2.641494 0.000000 13 H 4.574399 2.491992 0.000000 14 H 1.079793 2.440576 4.764436 0.000000 15 O 3.334449 5.009522 6.217009 3.993334 0.000000 16 S 2.892793 4.124995 5.620147 3.225612 1.409537 17 O 3.530743 3.773907 5.063610 3.632327 2.628292 18 H 4.022555 5.610725 5.932205 5.102179 3.634464 19 H 1.080504 3.721732 5.560214 1.801865 3.090073 16 17 18 19 16 S 0.000000 17 O 1.407828 0.000000 18 H 4.570084 5.464975 0.000000 19 H 3.000099 3.992318 3.725454 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981278 0.6903452 0.5981744 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3265411493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 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) = -0.126813409260E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-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 -0.000173732 -0.000034421 0.000128247 2 6 -0.000258328 0.000015305 0.000152389 3 6 -0.000176214 0.000064784 0.000019731 4 6 -0.000074711 0.000068300 -0.000019667 5 6 0.000041696 0.000029037 -0.000097834 6 6 -0.000012055 0.000001125 -0.000037116 7 1 -0.000018286 0.000009976 -0.000017705 8 1 -0.000013795 -0.000009121 0.000022866 9 1 -0.000026453 -0.000015812 0.000028939 10 6 -0.000176210 0.000084484 -0.000048841 11 6 -0.000101071 0.000133254 0.000024144 12 1 0.000010175 0.000019654 -0.000022425 13 1 0.000008679 0.000005100 -0.000006917 14 1 -0.000003385 0.000014839 0.000000406 15 8 0.000492210 -0.000180198 0.000092956 16 16 0.000421157 -0.000229196 -0.000089440 17 8 0.000097791 0.000010347 -0.000136644 18 1 -0.000019483 0.000001918 0.000002001 19 1 -0.000017987 0.000010628 0.000004910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492210 RMS 0.000120107 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 = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023904787 at pt 287 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 7.70567 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.938083 0.124502 -0.719288 2 6 0 -2.227188 1.209786 -0.357656 3 6 0 -1.016195 1.110884 0.474256 4 6 0 -0.644084 -0.238860 0.975223 5 6 0 -1.457796 -1.374904 0.510106 6 6 0 -2.534193 -1.206524 -0.282008 7 1 0 0.633383 2.199697 1.305528 8 1 0 -3.826685 0.197973 -1.343849 9 1 0 -2.514262 2.211990 -0.677279 10 6 0 -0.285018 2.208123 0.733568 11 6 0 0.390026 -0.445302 1.811161 12 1 0 -1.143926 -2.365001 0.841273 13 1 0 -3.135373 -2.048591 -0.623087 14 1 0 0.659926 -1.420492 2.188045 15 8 0 2.279934 1.028165 -0.516408 16 16 0 2.231445 -0.377818 -0.431819 17 8 0 1.855456 -1.460061 -1.249762 18 1 0 -0.539867 3.192402 0.367205 19 1 0 0.997445 0.349189 2.220198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346844 0.000000 3 C 2.468025 1.472536 0.000000 4 C 2.875035 2.526135 1.487025 0.000000 5 C 2.439442 2.832948 2.524963 1.472772 0.000000 6 C 1.458071 2.436909 2.871695 2.467694 1.347006 7 H 4.600183 3.453834 2.144210 2.772649 4.217048 8 H 1.088618 2.134182 3.469548 3.962053 3.394514 9 H 2.130491 1.090405 2.186932 3.497855 3.923240 10 C 3.673012 2.441203 1.343799 2.484965 3.776695 11 C 4.219497 3.780594 2.487266 1.345658 2.443634 12 H 3.442670 3.923007 3.497541 2.188209 1.090173 13 H 2.184150 3.392974 3.959464 3.469329 2.133599 14 H 4.877013 4.662015 3.486305 2.137203 2.702278 15 O 5.299572 4.513573 3.442779 3.518551 4.560603 16 S 5.201825 4.733434 3.685699 3.204333 3.935976 17 O 5.076442 4.959024 4.222367 3.562246 3.752603 18 H 4.042761 2.702451 2.138005 3.486274 4.660826 19 H 4.917260 4.217134 2.771866 2.142518 3.453277 6 7 8 9 10 6 C 0.000000 7 H 4.914890 0.000000 8 H 2.184183 5.560423 0.000000 9 H 3.441347 3.720127 2.494601 0.000000 10 C 4.213074 1.081975 4.571627 2.638187 0.000000 11 C 3.675849 2.703869 5.305520 4.657083 2.942373 12 H 2.129946 4.920450 4.305902 5.013249 4.654330 13 H 1.089417 5.997585 2.458548 4.305957 5.299495 14 H 4.043432 3.726300 5.934929 5.610747 4.021849 15 O 5.312682 2.720858 6.218093 4.940813 3.087672 16 S 4.839473 3.495106 6.153396 5.411940 3.791808 17 O 4.502205 4.627829 5.919853 5.736386 4.687303 18 H 4.873331 1.800675 4.764188 2.439342 1.080729 19 H 4.599320 2.096078 5.999794 4.919094 2.703778 11 12 13 14 15 11 C 0.000000 12 H 2.641767 0.000000 13 H 4.574335 2.492053 0.000000 14 H 1.079760 2.441265 4.764585 0.000000 15 O 3.340724 5.007962 6.229234 3.991793 0.000000 16 S 2.902816 4.118590 5.624127 3.228084 1.409360 17 O 3.542100 3.766648 5.064333 3.639969 2.628547 18 H 4.022761 5.610201 5.931723 5.102328 3.662782 19 H 1.080503 3.722060 5.560019 1.801867 3.097547 16 17 18 19 16 S 0.000000 17 O 1.407710 0.000000 18 H 4.589671 5.477003 0.000000 19 H 3.014049 4.006269 3.725691 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988713 0.6863649 0.5945580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0581963594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 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) = -0.127401666179E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-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 -0.000167902 -0.000033791 0.000129752 2 6 -0.000239059 0.000014720 0.000148232 3 6 -0.000158725 0.000059843 0.000009664 4 6 -0.000066519 0.000059797 -0.000024819 5 6 0.000036389 0.000026417 -0.000097151 6 6 -0.000016223 0.000005842 -0.000030819 7 1 -0.000017833 0.000008055 -0.000020933 8 1 -0.000012003 -0.000009142 0.000024156 9 1 -0.000023305 -0.000016992 0.000028811 10 6 -0.000148748 0.000069163 -0.000067019 11 6 -0.000091488 0.000118816 0.000015118 12 1 0.000008493 0.000020717 -0.000022557 13 1 0.000007173 0.000005679 -0.000006067 14 1 -0.000003034 0.000013496 -0.000000332 15 8 0.000440941 -0.000166576 0.000103259 16 16 0.000389587 -0.000205587 -0.000069284 17 8 0.000095325 0.000019624 -0.000123868 18 1 -0.000016257 0.000001043 0.000000054 19 1 -0.000016812 0.000008874 0.000003804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440941 RMS 0.000110149 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 = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027832055 at pt 287 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 = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 7.97134 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.948169 0.123659 -0.712324 2 6 0 -2.240758 1.210807 -0.349485 3 6 0 -1.024379 1.113882 0.474863 4 6 0 -0.647474 -0.235337 0.973776 5 6 0 -1.455662 -1.373732 0.504691 6 6 0 -2.535250 -1.207392 -0.283478 7 1 0 0.629583 2.204573 1.294711 8 1 0 -3.840533 0.195548 -1.331696 9 1 0 -2.534505 2.213048 -0.662813 10 6 0 -0.292858 2.211990 0.729216 11 6 0 0.385165 -0.438971 1.812060 12 1 0 -1.135139 -2.363701 0.829807 13 1 0 -3.132520 -2.051074 -0.627395 14 1 0 0.658092 -1.413573 2.188193 15 8 0 2.298018 1.023195 -0.511761 16 16 0 2.239583 -0.382583 -0.432890 17 8 0 1.859308 -1.459795 -1.255289 18 1 0 -0.551619 3.196035 0.365045 19 1 0 0.988880 0.357328 2.223060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346838 0.000000 3 C 2.467980 1.472590 0.000000 4 C 2.874893 2.526045 1.487065 0.000000 5 C 2.439444 2.832991 2.524900 1.472804 0.000000 6 C 1.458118 2.436959 2.871607 2.467646 1.346993 7 H 4.599859 3.453955 2.144142 2.772550 4.216236 8 H 1.088624 2.134190 3.469541 3.961879 3.394490 9 H 2.130520 1.090389 2.186996 3.497699 3.923259 10 C 3.672852 2.441368 1.343748 2.484949 3.776232 11 C 4.219026 3.780148 2.487220 1.345560 2.443693 12 H 3.442703 3.923038 3.497404 2.188259 1.090171 13 H 2.184184 3.392984 3.959315 3.469308 2.133603 14 H 4.876598 4.661600 3.486293 2.137184 2.702540 15 O 5.326525 4.545549 3.466984 3.530814 4.568210 16 S 5.219879 4.755975 3.703630 3.214885 3.939070 17 O 5.090577 4.976257 4.234725 3.570992 3.754192 18 H 4.042731 2.702753 2.137972 3.486267 4.660426 19 H 4.916446 4.216276 2.771602 2.142339 3.453281 6 7 8 9 10 6 C 0.000000 7 H 4.914097 0.000000 8 H 2.184208 5.560227 0.000000 9 H 3.441411 3.720675 2.494679 0.000000 10 C 4.212605 1.082006 4.571585 2.638698 0.000000 11 C 3.675673 2.704758 5.304935 4.656466 2.942764 12 H 2.129968 4.919299 4.305926 5.013260 4.653654 13 H 1.089408 5.996535 2.458582 4.305997 5.298847 14 H 4.043402 3.726943 5.934350 5.610107 4.022142 15 O 5.328049 2.728126 6.248127 4.979141 3.109002 16 S 4.847851 3.502867 6.173321 5.438941 3.807302 17 O 4.507800 4.630585 5.935839 5.757291 4.695964 18 H 4.872941 1.800698 4.764327 2.440204 1.080705 19 H 4.598975 2.098391 5.998807 4.917947 2.704477 11 12 13 14 15 11 C 0.000000 12 H 2.642107 0.000000 13 H 4.574267 2.492129 0.000000 14 H 1.079729 2.442055 4.764733 0.000000 15 O 3.346204 5.005740 6.241413 3.989605 0.000000 16 S 2.912360 4.111931 5.628604 3.230191 1.409200 17 O 3.553000 3.759173 5.065788 3.647277 2.628791 18 H 4.023020 5.609560 5.931116 5.102525 3.689235 19 H 1.080502 3.722446 5.559805 1.801867 3.104266 16 17 18 19 16 S 0.000000 17 O 1.407600 0.000000 18 H 4.608038 5.487696 0.000000 19 H 3.027507 4.019763 3.726073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001892 0.6824419 0.5909791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8027963115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 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) = -0.127943989630E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-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 -0.000162590 -0.000033433 0.000131290 2 6 -0.000220636 0.000014560 0.000145109 3 6 -0.000142403 0.000056476 0.000000350 4 6 -0.000059288 0.000051952 -0.000029260 5 6 0.000030645 0.000023811 -0.000096765 6 6 -0.000020020 0.000010199 -0.000024886 7 1 -0.000018082 0.000006088 -0.000024286 8 1 -0.000010009 -0.000009226 0.000025574 9 1 -0.000020208 -0.000018128 0.000028823 10 6 -0.000123794 0.000053780 -0.000084221 11 6 -0.000083395 0.000105492 0.000007572 12 1 0.000006778 0.000021760 -0.000022728 13 1 0.000005734 0.000006129 -0.000005319 14 1 -0.000002792 0.000012193 -0.000000893 15 8 0.000394257 -0.000153217 0.000112484 16 16 0.000361308 -0.000184128 -0.000051617 17 8 0.000093535 0.000028139 -0.000112290 18 1 -0.000013285 0.000000258 -0.000001770 19 1 -0.000015756 0.000007295 0.000002830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394257 RMS 0.000101454 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 = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032488763 at pt 287 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 8.23699 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958724 0.122928 -0.704716 2 6 0 -2.254472 1.211811 -0.340952 3 6 0 -1.032248 1.116679 0.475012 4 6 0 -0.650731 -0.232012 0.971945 5 6 0 -1.453585 -1.372608 0.498963 6 6 0 -2.536680 -1.208150 -0.284757 7 1 0 0.627128 2.208818 1.281747 8 1 0 -3.855178 0.193339 -1.318332 9 1 0 -2.554927 2.214094 -0.647654 10 6 0 -0.299761 2.215426 0.723489 11 6 0 0.380394 -0.432955 1.812588 12 1 0 -1.126321 -2.362443 0.817690 13 1 0 -3.130237 -2.053312 -0.631422 14 1 0 0.656242 -1.406991 2.187968 15 8 0 2.315459 1.018367 -0.506333 16 16 0 2.247741 -0.387184 -0.433648 17 8 0 1.863372 -1.459172 -1.260777 18 1 0 -0.562264 3.199221 0.361394 19 1 0 0.980384 0.365080 2.225671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346834 0.000000 3 C 2.467915 1.472643 0.000000 4 C 2.874718 2.525927 1.487099 0.000000 5 C 2.439449 2.833037 2.524806 1.472835 0.000000 6 C 1.458168 2.437008 2.871479 2.467579 1.346981 7 H 4.599490 3.454098 2.144090 2.772464 4.215297 8 H 1.088629 2.134201 3.469520 3.961662 3.394466 9 H 2.130558 1.090371 2.187065 3.497499 3.923278 10 C 3.672655 2.441551 1.343698 2.484928 3.775674 11 C 4.218475 3.779617 2.487173 1.345466 2.443775 12 H 3.442744 3.923069 3.497222 2.188313 1.090166 13 H 2.184219 3.392988 3.959116 3.469275 2.133610 14 H 4.876089 4.661096 3.486276 2.137163 2.702830 15 O 5.353333 4.577012 3.489963 3.542180 4.575268 16 S 5.238413 4.778629 3.720967 3.225045 3.942161 17 O 5.105375 4.993682 4.246479 3.579341 3.755846 18 H 4.042671 2.703082 2.137938 3.486254 4.659936 19 H 4.915524 4.215305 2.771352 2.142168 3.453300 6 7 8 9 10 6 C 0.000000 7 H 4.913175 0.000000 8 H 2.184236 5.560003 0.000000 9 H 3.441479 3.721303 2.494776 0.000000 10 C 4.212035 1.082044 4.571527 2.639282 0.000000 11 C 3.675473 2.705852 5.304241 4.655724 2.943241 12 H 2.129999 4.917963 4.305958 5.013266 4.652844 13 H 1.089397 5.995312 2.458623 4.306042 5.298066 14 H 4.043347 3.727755 5.933641 5.609333 4.022505 15 O 5.343195 2.732190 6.278278 5.017011 3.128065 16 S 4.856628 3.508304 6.193972 5.466084 3.821297 17 O 4.513987 4.631078 5.952807 5.778422 4.703098 18 H 4.872448 1.800723 4.764460 2.441180 1.080682 19 H 4.598591 2.101226 5.997675 4.916632 2.705384 11 12 13 14 15 11 C 0.000000 12 H 2.642525 0.000000 13 H 4.574197 2.492221 0.000000 14 H 1.079698 2.442965 4.764883 0.000000 15 O 3.350852 5.002876 6.253517 3.986806 0.000000 16 S 2.921413 4.105093 5.633626 3.231988 1.409057 17 O 3.563414 3.751558 5.068058 3.654276 2.629025 18 H 4.023341 5.608785 5.930369 5.102776 3.713538 19 H 1.080502 3.722901 5.559569 1.801867 3.110153 16 17 18 19 16 S 0.000000 17 O 1.407495 0.000000 18 H 4.624989 5.496888 0.000000 19 H 3.040406 4.032727 3.726614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021021 0.6785898 0.5874555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5616675265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 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) = -0.128446954660E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-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 -0.000157835 -0.000033211 0.000132899 2 6 -0.000203012 0.000014799 0.000142967 3 6 -0.000127092 0.000054797 -0.000008275 4 6 -0.000052920 0.000044805 -0.000033141 5 6 0.000024515 0.000021243 -0.000096708 6 6 -0.000023472 0.000014144 -0.000019187 7 1 -0.000019053 0.000004055 -0.000027756 8 1 -0.000007817 -0.000009345 0.000027117 9 1 -0.000017187 -0.000019167 0.000028940 10 6 -0.000101445 0.000038154 -0.000100551 11 6 -0.000076542 0.000093239 0.000001198 12 1 0.000005053 0.000022723 -0.000022921 13 1 0.000004361 0.000006441 -0.000004656 14 1 -0.000002638 0.000010927 -0.000001309 15 8 0.000351931 -0.000140232 0.000120874 16 16 0.000336178 -0.000164765 -0.000036064 17 8 0.000092351 0.000035954 -0.000101908 18 1 -0.000010585 -0.000000461 -0.000003488 19 1 -0.000014792 0.000005902 0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351931 RMS 0.000093996 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 = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037920151 at pt 382 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 = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 8.50263 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.969710 0.122326 -0.696455 2 6 0 -2.268248 1.212797 -0.332071 3 6 0 -1.039734 1.119242 0.474671 4 6 0 -0.653844 -0.228925 0.969731 5 6 0 -1.451606 -1.371546 0.492942 6 6 0 -2.538512 -1.208786 -0.285823 7 1 0 0.626108 2.212338 1.266544 8 1 0 -3.870573 0.191383 -1.303742 9 1 0 -2.575396 2.215130 -0.631828 10 6 0 -0.305632 2.218374 0.716319 11 6 0 0.375715 -0.427312 1.812751 12 1 0 -1.117561 -2.361245 0.804960 13 1 0 -3.128591 -2.055279 -0.635135 14 1 0 0.654338 -1.400808 2.187398 15 8 0 2.332131 1.013735 -0.500111 16 16 0 2.255891 -0.391582 -0.434084 17 8 0 1.867655 -1.458173 -1.266203 18 1 0 -0.571670 3.201909 0.356167 19 1 0 0.971994 0.372372 2.228010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467830 1.472695 0.000000 4 C 2.874506 2.525777 1.487128 0.000000 5 C 2.439459 2.833087 2.524678 1.472866 0.000000 6 C 1.458221 2.437056 2.871306 2.467491 1.346971 7 H 4.599068 3.454265 2.144051 2.772390 4.214212 8 H 1.088632 2.134216 3.469484 3.961398 3.394440 9 H 2.130607 1.090351 2.187137 3.497250 3.923297 10 C 3.672419 2.441755 1.343649 2.484903 3.775007 11 C 4.217830 3.778989 2.487124 1.345375 2.443885 12 H 3.442794 3.923098 3.496990 2.188372 1.090158 13 H 2.184254 3.392987 3.958860 3.469227 2.133619 14 H 4.875477 4.660489 3.486254 2.137139 2.703153 15 O 5.379840 4.607749 3.511525 3.552561 4.581745 16 S 5.257361 4.801278 3.737588 3.234766 3.945280 17 O 5.120809 5.011224 4.257536 3.587256 3.757603 18 H 4.042578 2.703445 2.137903 3.486235 4.659344 19 H 4.914474 4.214202 2.771112 2.142003 3.453338 6 7 8 9 10 6 C 0.000000 7 H 4.912103 0.000000 8 H 2.184266 5.559745 0.000000 9 H 3.441551 3.722023 2.494895 0.000000 10 C 4.211350 1.082093 4.571448 2.639950 0.000000 11 C 3.675246 2.707174 5.303421 4.654839 2.943816 12 H 2.130040 4.916412 4.305996 5.013267 4.651881 13 H 1.089387 5.993889 2.458671 4.306092 5.297135 14 H 4.043265 3.728752 5.932786 5.608406 4.022946 15 O 5.358048 2.732807 6.308377 5.054159 3.144623 16 S 4.865809 3.511228 6.215280 5.493212 3.833627 17 O 4.520801 4.629135 5.970736 5.799680 4.708563 18 H 4.871842 1.800752 4.764591 2.442291 1.080660 19 H 4.598159 2.104645 5.996372 4.915120 2.706522 11 12 13 14 15 11 C 0.000000 12 H 2.643031 0.000000 13 H 4.574121 2.492334 0.000000 14 H 1.079669 2.444014 4.765037 0.000000 15 O 3.354625 4.999407 6.265506 3.983429 0.000000 16 S 2.929949 4.098168 5.639233 3.233523 1.408931 17 O 3.573306 3.743897 5.071218 3.660981 2.629251 18 H 4.023732 5.607860 5.929464 5.103087 3.735422 19 H 1.080501 3.723436 5.559306 1.801866 3.115119 16 17 18 19 16 S 0.000000 17 O 1.407396 0.000000 18 H 4.640342 5.504430 0.000000 19 H 3.052664 4.045074 3.727328 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046229 0.6748249 0.5840072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3361934155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 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) = -0.128916947384E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-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 -0.000153628 -0.000032980 0.000134597 2 6 -0.000186204 0.000015378 0.000141670 3 6 -0.000112643 0.000054836 -0.000016238 4 6 -0.000047317 0.000038382 -0.000036585 5 6 0.000018048 0.000018728 -0.000096954 6 6 -0.000026604 0.000017644 -0.000013647 7 1 -0.000020705 0.000001948 -0.000031294 8 1 -0.000005469 -0.000009467 0.000028756 9 1 -0.000014276 -0.000020039 0.000029121 10 6 -0.000081786 0.000022180 -0.000116068 11 6 -0.000070689 0.000082014 -0.000004299 12 1 0.000003352 0.000023536 -0.000023110 13 1 0.000003054 0.000006599 -0.000004048 14 1 -0.000002545 0.000009695 -0.000001620 15 8 0.000313702 -0.000127755 0.000128637 16 16 0.000314051 -0.000147385 -0.000022301 17 8 0.000091714 0.000043117 -0.000092705 18 1 -0.000008165 -0.000001135 -0.000005114 19 1 -0.000013889 0.000004704 0.000001204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314051 RMS 0.000087745 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 = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044283226 at pt 50 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 8.76825 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.981072 0.121867 -0.687556 2 6 0 -2.281991 1.213764 -0.322873 3 6 0 -1.046777 1.121544 0.473820 4 6 0 -0.656802 -0.226112 0.967139 5 6 0 -1.449768 -1.370563 0.486664 6 6 0 -2.540768 -1.209292 -0.286654 7 1 0 0.626565 2.215049 1.249072 8 1 0 -3.886638 0.189709 -1.287948 9 1 0 -2.595756 2.216161 -0.615389 10 6 0 -0.310402 2.220781 0.707677 11 6 0 0.371140 -0.422101 1.812550 12 1 0 -1.108959 -2.360126 0.791678 13 1 0 -3.127647 -2.056948 -0.638493 14 1 0 0.652357 -1.395084 2.186506 15 8 0 2.347906 1.009347 -0.493104 16 16 0 2.263995 -0.395739 -0.434193 17 8 0 1.872158 -1.456785 -1.271539 18 1 0 -0.579731 3.204053 0.349323 19 1 0 0.963760 0.379134 2.230048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467721 1.472745 0.000000 4 C 2.874254 2.525591 1.487152 0.000000 5 C 2.439474 2.833141 2.524513 1.472895 0.000000 6 C 1.458278 2.437104 2.871085 2.467381 1.346964 7 H 4.598585 3.454458 2.144025 2.772325 4.212961 8 H 1.088634 2.134233 3.469432 3.961081 3.394412 9 H 2.130668 1.090328 2.187213 3.496947 3.923315 10 C 3.672137 2.441982 1.343599 2.484874 3.774222 11 C 4.217079 3.778252 2.487072 1.345287 2.444025 12 H 3.442852 3.923126 3.496702 2.188435 1.090146 13 H 2.184291 3.392979 3.958544 3.469163 2.133631 14 H 4.874749 4.659771 3.486225 2.137112 2.703515 15 O 5.405870 4.637532 3.531487 3.561872 4.587618 16 S 5.276631 4.823782 3.753378 3.244003 3.948455 17 O 5.136829 5.028792 4.267814 3.594700 3.759508 18 H 4.042452 2.703846 2.137866 3.486211 4.658641 19 H 4.913278 4.212946 2.770879 2.141841 3.453397 6 7 8 9 10 6 C 0.000000 7 H 4.910862 0.000000 8 H 2.184298 5.559450 0.000000 9 H 3.441630 3.722844 2.495040 0.000000 10 C 4.210538 1.082151 4.571349 2.640713 0.000000 11 C 3.674988 2.708747 5.302459 4.653793 2.944498 12 H 2.130093 4.914619 4.306043 5.013263 4.650748 13 H 1.089375 5.992242 2.458725 4.306147 5.296037 14 H 4.043153 3.729948 5.931768 5.607312 4.023472 15 O 5.372533 2.729818 6.338227 5.090299 3.158489 16 S 4.875386 3.511520 6.237142 5.520148 3.844160 17 O 4.528263 4.624645 5.989569 5.820938 4.712256 18 H 4.871113 1.800786 4.764720 2.443553 1.080638 19 H 4.597674 2.108696 5.994877 4.913384 2.707909 11 12 13 14 15 11 C 0.000000 12 H 2.643636 0.000000 13 H 4.574040 2.492470 0.000000 14 H 1.079640 2.445216 4.765198 0.000000 15 O 3.357482 4.995390 6.277338 3.979508 0.000000 16 S 2.937933 4.091259 5.645454 3.234831 1.408822 17 O 3.582628 3.736301 5.075331 3.667396 2.629468 18 H 4.024199 5.606767 5.928387 5.103464 3.754660 19 H 1.080501 3.724059 5.559014 1.801866 3.119068 16 17 18 19 16 S 0.000000 17 O 1.407303 0.000000 18 H 4.653942 5.510205 0.000000 19 H 3.064184 4.056710 3.728225 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077535 0.6711645 0.5806547 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1276694507 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129360052794E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-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 -0.000149963 -0.000032540 0.000136394 2 6 -0.000170245 0.000016199 0.000141046 3 6 -0.000098966 0.000056434 -0.000023564 4 6 -0.000042420 0.000032688 -0.000039718 5 6 0.000011340 0.000016313 -0.000097436 6 6 -0.000029464 0.000020625 -0.000008190 7 1 -0.000022926 -0.000000218 -0.000034804 8 1 -0.000003022 -0.000009547 0.000030431 9 1 -0.000011515 -0.000020672 0.000029292 10 6 -0.000064826 0.000005920 -0.000130770 11 6 -0.000065587 0.000071747 -0.000009183 12 1 0.000001708 0.000024116 -0.000023256 13 1 0.000001816 0.000006606 -0.000003479 14 1 -0.000002498 0.000008504 -0.000001855 15 8 0.000279271 -0.000115974 0.000135946 16 16 0.000294776 -0.000131810 -0.000010075 17 8 0.000091563 0.000049690 -0.000084631 18 1 -0.000006029 -0.000001790 -0.000006665 19 1 -0.000013014 0.000003707 0.000000518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294776 RMS 0.000082655 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 = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051093838 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.03387 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992736 0.121564 -0.678051 2 6 0 -2.295594 1.214712 -0.313408 3 6 0 -1.053322 1.123565 0.472452 4 6 0 -0.659592 -0.223602 0.964182 5 6 0 -1.448115 -1.369671 0.480175 6 6 0 -2.543463 -1.209661 -0.287227 7 1 0 0.628485 2.216888 1.229385 8 1 0 -3.903265 0.188344 -1.271011 9 1 0 -2.615833 2.217193 -0.598429 10 6 0 -0.314039 2.222609 0.697580 11 6 0 0.366691 -0.417369 1.811979 12 1 0 -1.100622 -2.359100 0.777937 13 1 0 -3.127457 -2.058299 -0.641452 14 1 0 0.650288 -1.389872 2.185307 15 8 0 2.362670 1.005246 -0.485337 16 16 0 2.272019 -0.399623 -0.433979 17 8 0 1.876874 -1.455007 -1.276761 18 1 0 -0.586385 3.205622 0.340866 19 1 0 0.955748 0.385308 2.231742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346827 0.000000 3 C 2.467588 1.472794 0.000000 4 C 2.873957 2.525368 1.487171 0.000000 5 C 2.439492 2.833201 2.524311 1.472924 0.000000 6 C 1.458338 2.437151 2.870814 2.467247 1.346958 7 H 4.598036 3.454678 2.144010 2.772267 4.211530 8 H 1.088634 2.134254 3.469362 3.960707 3.394381 9 H 2.130741 1.090302 2.187293 3.496586 3.923333 10 C 3.671807 2.442235 1.343548 2.484840 3.773310 11 C 4.216212 3.777396 2.487015 1.345199 2.444197 12 H 3.442919 3.923153 3.496357 2.188504 1.090131 13 H 2.184329 3.392964 3.958165 3.469082 2.133645 14 H 4.873898 4.658933 3.486190 2.137082 2.703919 15 O 5.431244 4.666140 3.549699 3.570048 4.592879 16 S 5.296116 4.845998 3.768237 3.252718 3.951717 17 O 5.153361 5.046279 4.277245 3.601644 3.761603 18 H 4.042292 2.704291 2.137828 3.486181 4.657820 19 H 4.911923 4.211523 2.770647 2.141682 3.453476 6 7 8 9 10 6 C 0.000000 7 H 4.909440 0.000000 8 H 2.184333 5.559112 0.000000 9 H 3.441716 3.723775 2.495210 0.000000 10 C 4.209590 1.082220 4.571228 2.641576 0.000000 11 C 3.674695 2.710583 5.301343 4.652573 2.945295 12 H 2.130159 4.912564 4.306097 5.013253 4.649433 13 H 1.089362 5.990355 2.458785 4.306209 5.294761 14 H 4.043012 3.731351 5.930577 5.606037 4.024087 15 O 5.386576 2.723187 6.367618 5.125144 3.169548 16 S 4.885341 3.509148 6.259429 5.546699 3.852820 17 O 4.536381 4.617581 6.009213 5.842055 4.714125 18 H 4.870254 1.800825 4.764851 2.444980 1.080617 19 H 4.597130 2.113411 5.993169 4.911401 2.709555 11 12 13 14 15 11 C 0.000000 12 H 2.644347 0.000000 13 H 4.573952 2.492630 0.000000 14 H 1.079613 2.446585 4.765366 0.000000 15 O 3.359380 4.990900 6.288972 3.975071 0.000000 16 S 2.945322 4.084482 5.652308 3.235933 1.408728 17 O 3.591331 3.728894 5.080443 3.673508 2.629676 18 H 4.024748 5.605498 5.927129 5.103910 3.771100 19 H 1.080500 3.724779 5.558688 1.801867 3.121903 16 17 18 19 16 S 0.000000 17 O 1.407215 0.000000 18 H 4.665689 5.514148 0.000000 19 H 3.074859 4.067533 3.729311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5114827 0.6676255 0.5774175 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9371291296 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129781905133E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-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 -0.000146770 -0.000031709 0.000138240 2 6 -0.000155217 0.000017134 0.000140830 3 6 -0.000086012 0.000059264 -0.000030283 4 6 -0.000038157 0.000027722 -0.000042649 5 6 0.000004466 0.000014025 -0.000098023 6 6 -0.000032116 0.000023038 -0.000002759 7 1 -0.000025524 -0.000002403 -0.000038145 8 1 -0.000000571 -0.000009542 0.000032070 9 1 -0.000008970 -0.000020998 0.000029395 10 6 -0.000050497 -0.000010403 -0.000144588 11 6 -0.000061004 0.000062354 -0.000013690 12 1 0.000000167 0.000024388 -0.000023320 13 1 0.000000658 0.000006466 -0.000002921 14 1 -0.000002475 0.000007366 -0.000002051 15 8 0.000248340 -0.000105023 0.000142895 16 16 0.000278176 -0.000117817 0.000000892 17 8 0.000091826 0.000055669 -0.000077661 18 1 -0.000004185 -0.000002441 -0.000008130 19 1 -0.000012136 0.000002911 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278176 RMS 0.000078647 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 = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058119392 at pt 101 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 = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 9.29948 # 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 -3.004619 0.121426 -0.667993 2 6 0 -2.308951 1.215643 -0.303739 3 6 0 -1.059334 1.125290 0.470572 4 6 0 -0.662207 -0.221415 0.960880 5 6 0 -1.446691 -1.368878 0.473535 6 6 0 -2.546601 -1.209888 -0.287519 7 1 0 0.631788 2.217820 1.207618 8 1 0 -3.920322 0.187305 -1.253029 9 1 0 -2.635457 2.218229 -0.581065 10 6 0 -0.316555 2.223836 0.686097 11 6 0 0.362396 -0.413150 1.811030 12 1 0 -1.092657 -2.358180 0.763852 13 1 0 -3.128060 -2.059319 -0.643967 14 1 0 0.648140 -1.385206 2.183807 15 8 0 2.376340 1.001464 -0.476858 16 16 0 2.279927 -0.403213 -0.433451 17 8 0 1.881791 -1.452848 -1.281847 18 1 0 -0.591625 3.206603 0.330859 19 1 0 0.948029 0.390853 2.233039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346828 0.000000 3 C 2.467429 1.472842 0.000000 4 C 2.873615 2.525107 1.487188 0.000000 5 C 2.439515 2.833266 2.524070 1.472953 0.000000 6 C 1.458402 2.437200 2.870492 2.467087 1.346953 7 H 4.597417 3.454925 2.144004 2.772214 4.209911 8 H 1.088632 2.134278 3.469274 3.960272 3.394345 9 H 2.130827 1.090273 2.187377 3.496165 3.923351 10 C 3.671428 2.442514 1.343494 2.484801 3.772265 11 C 4.215225 3.776415 2.486955 1.345113 2.444403 12 H 3.442996 3.923179 3.495953 2.188578 1.090111 13 H 2.184367 3.392944 3.957721 3.468984 2.133664 14 H 4.872921 4.657971 3.486150 2.137048 2.704370 15 O 5.455797 4.693378 3.566064 3.577051 4.597536 16 S 5.315702 4.867785 3.782096 3.260884 3.955100 17 O 5.170315 5.063581 4.285788 3.608071 3.763935 18 H 4.042099 2.704782 2.137788 3.486146 4.656879 19 H 4.910398 4.209922 2.770415 2.141524 3.453577 6 7 8 9 10 6 C 0.000000 7 H 4.907828 0.000000 8 H 2.184369 5.558730 0.000000 9 H 3.441810 3.724819 2.495409 0.000000 10 C 4.208503 1.082301 4.571084 2.642544 0.000000 11 C 3.674366 2.712688 5.300064 4.651172 2.946208 12 H 2.130237 4.910236 4.306157 5.013238 4.647930 13 H 1.089349 5.988217 2.458853 4.306278 5.293302 14 H 4.042841 3.732963 5.929206 5.604576 4.024793 15 O 5.400119 2.713014 6.396346 5.158438 3.177788 16 S 4.895651 3.504181 6.281999 5.572679 3.859597 17 O 4.545148 4.608009 6.029547 5.862885 4.714184 18 H 4.869263 1.800872 4.764985 2.446577 1.080596 19 H 4.596524 2.118798 5.991239 4.909161 2.711463 11 12 13 14 15 11 C 0.000000 12 H 2.645167 0.000000 13 H 4.573857 2.492817 0.000000 14 H 1.079586 2.448127 4.765545 0.000000 15 O 3.360288 4.986032 6.300376 3.970140 0.000000 16 S 2.952071 4.077960 5.659800 3.236832 1.408651 17 O 3.599364 3.721807 5.086580 3.679297 2.629874 18 H 4.025379 5.604046 5.925683 5.104425 3.784688 19 H 1.080499 3.725600 5.558328 1.801873 3.123533 16 17 18 19 16 S 0.000000 17 O 1.407133 0.000000 18 H 4.675549 5.516257 0.000000 19 H 3.084585 4.077446 3.730586 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5157861 0.6642211 0.5743112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7651530104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000439 0.000133 -0.000153 Rot= 1.000000 0.000041 -0.000078 -0.000050 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) = -0.130187515638E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=8.19D-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 -0.000143958 -0.000030348 0.000140066 2 6 -0.000141224 0.000018040 0.000140728 3 6 -0.000073816 0.000062833 -0.000036432 4 6 -0.000034489 0.000023431 -0.000045464 5 6 -0.000002469 0.000011898 -0.000098552 6 6 -0.000034637 0.000024853 0.000002664 7 1 -0.000028263 -0.000004532 -0.000041148 8 1 0.000001780 -0.000009417 0.000033588 9 1 -0.000006696 -0.000020979 0.000029374 10 6 -0.000038654 -0.000026383 -0.000157355 11 6 -0.000056716 0.000053747 -0.000018032 12 1 -0.000001239 0.000024305 -0.000023265 13 1 -0.000000415 0.000006204 -0.000002350 14 1 -0.000002454 0.000006290 -0.000002242 15 8 0.000220615 -0.000095118 0.000149502 16 16 0.000264014 -0.000105150 0.000010754 17 8 0.000092466 0.000061118 -0.000071671 18 1 -0.000002617 -0.000003102 -0.000009501 19 1 -0.000011228 0.000002311 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264014 RMS 0.000075608 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 31 Maximum DWI gradient std dev = 0.064833694 at pt 101 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 9.56510 # 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 -3.016635 0.121456 -0.657449 2 6 0 -2.321969 1.216559 -0.293939 3 6 0 -1.064799 1.126719 0.468200 4 6 0 -0.664645 -0.219560 0.957257 5 6 0 -1.445533 -1.368190 0.466809 6 6 0 -2.550180 -1.209974 -0.287511 7 1 0 0.636336 2.217843 1.183983 8 1 0 -3.937669 0.186601 -1.234130 9 1 0 -2.654470 2.219274 -0.563435 10 6 0 -0.318010 2.224464 0.673343 11 6 0 0.358292 -0.409458 1.809688 12 1 0 -1.085163 -2.357372 0.749550 13 1 0 -3.129480 -2.060005 -0.645992 14 1 0 0.645939 -1.381104 2.182000 15 8 0 2.388872 0.998016 -0.467727 16 16 0 2.287696 -0.406496 -0.432625 17 8 0 1.886894 -1.450325 -1.286781 18 1 0 -0.595502 3.207002 0.319418 19 1 0 0.940683 0.395752 2.233876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467246 1.472889 0.000000 4 C 2.873226 2.524807 1.487201 0.000000 5 C 2.439541 2.833337 2.523792 1.472982 0.000000 6 C 1.458471 2.437248 2.870119 2.466903 1.346950 7 H 4.596728 3.455198 2.144006 2.772163 4.208105 8 H 1.088627 2.134306 3.469168 3.959777 3.394305 9 H 2.130925 1.090240 2.187464 3.495686 3.923369 10 C 3.670999 2.442818 1.343437 2.484756 3.771091 11 C 4.214115 3.775311 2.486890 1.345028 2.444642 12 H 3.443082 3.923204 3.495491 2.188657 1.090087 13 H 2.184408 3.392917 3.957214 3.468870 2.133685 14 H 4.871817 4.656887 3.486103 2.137010 2.704867 15 O 5.479403 4.719108 3.580554 3.582880 4.601624 16 S 5.335280 4.889024 3.794926 3.268491 3.958641 17 O 5.187596 5.080604 4.293438 3.613978 3.766550 18 H 4.041874 2.705320 2.137745 3.486107 4.655819 19 H 4.908703 4.208143 2.770178 2.141365 3.453701 6 7 8 9 10 6 C 0.000000 7 H 4.906028 0.000000 8 H 2.184407 5.558304 0.000000 9 H 3.441911 3.725974 2.495634 0.000000 10 C 4.207278 1.082393 4.570916 2.643614 0.000000 11 C 3.674000 2.715055 5.298623 4.649590 2.947238 12 H 2.130326 4.907635 4.306225 5.013216 4.646240 13 H 1.089335 5.985831 2.458926 4.306354 5.291662 14 H 4.042641 3.734775 5.927656 5.602931 4.025589 15 O 5.413126 2.699538 6.424242 5.189983 3.183304 16 S 4.906290 3.496794 6.304709 5.597927 3.864560 17 O 4.554552 4.596088 6.050441 5.883297 4.712512 18 H 4.868141 1.800926 4.765125 2.448343 1.080576 19 H 4.595854 2.124833 5.989085 4.906660 2.713624 11 12 13 14 15 11 C 0.000000 12 H 2.646096 0.000000 13 H 4.573754 2.493029 0.000000 14 H 1.079561 2.449842 4.765735 0.000000 15 O 3.360187 4.980895 6.311535 3.964730 0.000000 16 S 2.958137 4.071810 5.667929 3.237513 1.408590 17 O 3.606681 3.715172 5.093754 3.684726 2.630059 18 H 4.026091 5.602413 5.924055 5.105007 3.795484 19 H 1.080499 3.726523 5.557933 1.801884 3.123881 16 17 18 19 16 S 0.000000 17 O 1.407055 0.000000 18 H 4.683564 5.516599 0.000000 19 H 3.093263 4.086361 3.732042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206278 0.6609590 0.5713453 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6117341075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mde14\Comp Labs Dec 16\Tutorial - Xylylene and SO2\exo_irc_pm6.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130581100245E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=8.19D-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 -0.000141426 -0.000028376 0.000141802 2 6 -0.000128361 0.000018780 0.000140430 3 6 -0.000062505 0.000066536 -0.000042047 4 6 -0.000031388 0.000019737 -0.000048233 5 6 -0.000009376 0.000009973 -0.000098843 6 6 -0.000037103 0.000026080 0.000008096 7 1 -0.000030877 -0.000006524 -0.000043635 8 1 0.000003944 -0.000009153 0.000034897 9 1 -0.000004722 -0.000020608 0.000029168 10 6 -0.000029082 -0.000041486 -0.000168834 11 6 -0.000052513 0.000045837 -0.000022383 12 1 -0.000002485 0.000023854 -0.000023066 13 1 -0.000001396 0.000005847 -0.000001752 14 1 -0.000002426 0.000005299 -0.000002446 15 8 0.000195851 -0.000086390 0.000155685 16 16 0.000252039 -0.000093564 0.000019668 17 8 0.000093418 0.000066040 -0.000066553 18 1 -0.000001321 -0.000003757 -0.000010756 19 1 -0.000010272 0.000001875 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252039 RMS 0.000073385 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 = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070759070 at pt 101 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 = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 9.83073 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.83073 2 -0.00761 -9.56510 3 -0.00757 -9.29948 4 -0.00753 -9.03387 5 -0.00748 -8.76825 6 -0.00744 -8.50263 7 -0.00739 -8.23699 8 -0.00733 -7.97134 9 -0.00727 -7.70567 10 -0.00721 -7.43999 11 -0.00714 -7.17430 12 -0.00706 -6.90859 13 -0.00698 -6.64288 14 -0.00689 -6.37717 15 -0.00679 -6.11145 16 -0.00667 -5.84573 17 -0.00655 -5.58001 18 -0.00642 -5.31429 19 -0.00627 -5.04857 20 -0.00611 -4.78285 21 -0.00594 -4.51713 22 -0.00574 -4.25141 23 -0.00553 -3.98569 24 -0.00529 -3.71996 25 -0.00503 -3.45424 26 -0.00474 -3.18852 27 -0.00442 -2.92280 28 -0.00407 -2.65708 29 -0.00369 -2.39136 30 -0.00327 -2.12564 31 -0.00282 -1.85992 32 -0.00235 -1.59420 33 -0.00185 -1.32848 34 -0.00135 -1.06277 35 -0.00087 -0.79706 36 -0.00044 -0.53136 37 -0.00013 -0.26569 38 0.00000 0.00000 39 -0.00017 0.26569 40 -0.00080 0.53132 41 -0.00206 0.79699 42 -0.00414 1.06269 43 -0.00719 1.32840 44 -0.01124 1.59412 45 -0.01618 1.85985 46 -0.02182 2.12558 47 -0.02789 2.39132 48 -0.03409 2.65705 49 -0.04012 2.92276 50 -0.04568 3.18843 51 -0.05051 3.45396 52 -0.05442 3.71914 53 -0.05739 3.98367 54 -0.05962 4.24799 55 -0.06130 4.51249 56 -0.06261 4.77702 57 -0.06369 5.04194 58 -0.06461 5.30724 59 -0.06542 5.57270 60 -0.06613 5.83822 61 -0.06676 6.10378 62 -0.06732 6.36934 63 -0.06783 6.63493 64 -0.06828 6.90053 65 -0.06869 7.16616 66 -0.06907 7.43181 67 -0.06940 7.69749 68 -0.06971 7.96318 69 -0.06999 8.22889 70 -0.07024 8.49461 71 -0.07047 8.76034 72 -0.07067 9.02607 73 -0.07085 9.29181 74 -0.07101 9.55756 75 -0.07115 9.82331 76 -0.07127 10.08905 77 -0.07138 10.35480 78 -0.07147 10.62053 79 -0.07155 10.88627 80 -0.07161 11.15199 81 -0.07167 11.41772 82 -0.07172 11.68345 83 -0.07176 11.94917 84 -0.07180 12.21491 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016635 0.121456 -0.657449 2 6 0 -2.321969 1.216559 -0.293939 3 6 0 -1.064799 1.126719 0.468200 4 6 0 -0.664645 -0.219560 0.957257 5 6 0 -1.445533 -1.368190 0.466809 6 6 0 -2.550180 -1.209974 -0.287511 7 1 0 0.636336 2.217843 1.183983 8 1 0 -3.937669 0.186601 -1.234130 9 1 0 -2.654470 2.219274 -0.563435 10 6 0 -0.318010 2.224464 0.673343 11 6 0 0.358292 -0.409458 1.809688 12 1 0 -1.085163 -2.357372 0.749550 13 1 0 -3.129480 -2.060005 -0.645992 14 1 0 0.645939 -1.381104 2.182000 15 8 0 2.388872 0.998016 -0.467727 16 16 0 2.287696 -0.406496 -0.432625 17 8 0 1.886894 -1.450325 -1.286781 18 1 0 -0.595502 3.207002 0.319418 19 1 0 0.940683 0.395752 2.233876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346830 0.000000 3 C 2.467246 1.472889 0.000000 4 C 2.873226 2.524807 1.487201 0.000000 5 C 2.439541 2.833337 2.523792 1.472982 0.000000 6 C 1.458471 2.437248 2.870119 2.466903 1.346950 7 H 4.596728 3.455198 2.144006 2.772163 4.208105 8 H 1.088627 2.134306 3.469168 3.959777 3.394305 9 H 2.130925 1.090240 2.187464 3.495686 3.923369 10 C 3.670999 2.442818 1.343437 2.484756 3.771091 11 C 4.214115 3.775311 2.486890 1.345028 2.444642 12 H 3.443082 3.923204 3.495491 2.188657 1.090087 13 H 2.184408 3.392917 3.957214 3.468870 2.133685 14 H 4.871817 4.656887 3.486103 2.137010 2.704867 15 O 5.479403 4.719108 3.580554 3.582880 4.601624 16 S 5.335280 4.889024 3.794926 3.268491 3.958641 17 O 5.187596 5.080604 4.293438 3.613978 3.766550 18 H 4.041874 2.705320 2.137745 3.486107 4.655819 19 H 4.908703 4.208143 2.770178 2.141365 3.453701 6 7 8 9 10 6 C 0.000000 7 H 4.906028 0.000000 8 H 2.184407 5.558304 0.000000 9 H 3.441911 3.725974 2.495634 0.000000 10 C 4.207278 1.082393 4.570916 2.643614 0.000000 11 C 3.674000 2.715055 5.298623 4.649590 2.947238 12 H 2.130326 4.907635 4.306225 5.013216 4.646240 13 H 1.089335 5.985831 2.458926 4.306354 5.291662 14 H 4.042641 3.734775 5.927656 5.602931 4.025589 15 O 5.413126 2.699538 6.424242 5.189983 3.183304 16 S 4.906290 3.496794 6.304709 5.597927 3.864560 17 O 4.554552 4.596088 6.050441 5.883297 4.712512 18 H 4.868141 1.800926 4.765125 2.448343 1.080576 19 H 4.595854 2.124833 5.989085 4.906660 2.713624 11 12 13 14 15 11 C 0.000000 12 H 2.646096 0.000000 13 H 4.573754 2.493029 0.000000 14 H 1.079561 2.449842 4.765735 0.000000 15 O 3.360187 4.980895 6.311535 3.964730 0.000000 16 S 2.958137 4.071810 5.667929 3.237513 1.408590 17 O 3.606681 3.715172 5.093754 3.684726 2.630059 18 H 4.026091 5.602413 5.924055 5.105007 3.795484 19 H 1.080499 3.726523 5.557933 1.801884 3.123881 16 17 18 19 16 S 0.000000 17 O 1.407055 0.000000 18 H 4.683564 5.516599 0.000000 19 H 3.093263 4.086361 3.732042 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206278 0.6609590 0.5713453 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11843 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40058 -0.39697 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19573 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22045 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22791 0.23884 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155989 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.984095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.901489 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.194931 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110235 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834801 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850885 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849569 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.317296 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.428333 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843953 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.853630 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839114 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582262 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.855095 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.571771 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843924 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834479 Mulliken charges: 1 1 C -0.155989 2 C -0.148147 3 C 0.015905 4 C 0.098511 5 C -0.194931 6 C -0.110235 7 H 0.165199 8 H 0.149115 9 H 0.150431 10 C -0.317296 11 C -0.428333 12 H 0.156047 13 H 0.146370 14 H 0.160886 15 O -0.582262 16 S 1.144905 17 O -0.571771 18 H 0.156076 19 H 0.165521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006875 2 C 0.002284 3 C 0.015905 4 C 0.098511 5 C -0.038884 6 C 0.036135 10 C 0.003979 11 C -0.101926 15 O -0.582262 16 S 1.144905 17 O -0.571771 APT charges: 1 1 C -0.155989 2 C -0.148147 3 C 0.015905 4 C 0.098511 5 C -0.194931 6 C -0.110235 7 H 0.165199 8 H 0.149115 9 H 0.150431 10 C -0.317296 11 C -0.428333 12 H 0.156047 13 H 0.146370 14 H 0.160886 15 O -0.582262 16 S 1.144905 17 O -0.571771 18 H 0.156076 19 H 0.165521 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006875 2 C 0.002284 3 C 0.015905 4 C 0.098511 5 C -0.038884 6 C 0.036135 10 C 0.003979 11 C -0.101926 15 O -0.582262 16 S 1.144905 17 O -0.571771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.2629 Z= 1.4869 Tot= 1.5153 N-N= 3.286117341075D+02 E-N=-5.858637699455D+02 KE=-3.419243360090D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.539 17.863 120.042 34.994 10.027 44.924 This type of calculation cannot be archived. YOU CAN LEAD A BOY TO COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 6 minutes 33.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 16:58:22 2016.