Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12268. 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 29-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=180,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=180,44=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=180,44=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=180,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77638 0.72099 -0.13445 C -0.84697 -0.7734 -0.12456 C -2.18663 -1.37164 0.05166 C -3.29806 -0.62835 0.20219 C -3.22309 0.82721 0.19687 C -2.04594 1.46008 0.039 C 0.33364 1.40752 -0.28674 C 0.21166 -1.54189 -0.2535 H -2.22107 -2.4618 0.05588 H -4.28078 -1.0785 0.33382 H -4.15627 1.37609 0.32711 H -1.97488 2.54733 0.03654 H 0.8195 2.33176 -0.31532 H 0.52006 -2.53951 -0.2768 S 2.15305 -0.16109 -0.58997 O 3.21277 0.7586 0.42153 O 2.76666 -0.53374 0.9704 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 = 180 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776382 0.720992 -0.134452 2 6 0 -0.846974 -0.773398 -0.124558 3 6 0 -2.186626 -1.371640 0.051657 4 6 0 -3.298060 -0.628352 0.202193 5 6 0 -3.223094 0.827213 0.196873 6 6 0 -2.045943 1.460081 0.038998 7 6 0 0.333635 1.407521 -0.286735 8 6 0 0.211658 -1.541893 -0.253498 9 1 0 -2.221074 -2.461798 0.055879 10 1 0 -4.280775 -1.078496 0.333821 11 1 0 -4.156265 1.376085 0.327105 12 1 0 -1.974880 2.547328 0.036543 13 1 0 0.819498 2.331761 -0.315317 14 1 0 0.520059 -2.539513 -0.276801 15 16 0 2.153046 -0.161087 -0.589969 16 8 0 3.212766 0.758596 0.421530 17 8 0 2.766658 -0.533735 0.970396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496089 0.000000 3 C 2.530323 1.477705 0.000000 4 C 2.879743 2.477020 1.345520 0.000000 5 C 2.471327 2.882919 2.435222 1.457504 0.000000 6 C 1.479230 2.540218 2.835242 2.440488 1.345783 7 C 1.314021 2.485266 3.766956 4.192021 3.636063 8 C 2.472052 1.314501 2.423607 3.655179 4.196787 9 H 3.500502 2.184354 1.090710 2.131392 3.441150 10 H 3.967141 3.477670 2.133310 1.088891 2.183843 11 H 3.473585 3.971861 3.391953 2.184007 1.090426 12 H 2.191150 3.510747 3.924713 3.444298 2.131323 13 H 2.274670 3.529239 4.783997 5.097487 4.343795 14 H 3.511683 2.238553 2.966135 4.296511 5.056719 15 S 3.093074 3.097039 4.550810 5.528147 5.522566 16 O 4.027882 4.373409 5.816197 6.660525 6.440145 17 O 3.917673 3.783477 5.106974 6.113910 6.190933 6 7 8 9 10 6 C 0.000000 7 C 2.402344 0.000000 8 C 3.767514 2.952122 0.000000 9 H 3.925824 4.649253 2.619184 0.000000 10 H 3.394962 5.278082 4.554298 2.496627 0.000000 11 H 2.131553 4.531776 5.284926 4.306724 2.457746 12 H 1.089570 2.594785 4.646160 5.015210 4.307218 13 H 3.015977 1.044557 3.921541 5.688679 6.169604 14 H 4.762441 3.951447 1.044462 2.762341 5.055239 15 S 4.544810 2.421309 2.405998 4.984307 6.564227 16 O 5.319063 3.035150 3.841167 6.327026 7.715942 17 O 5.291874 3.356852 3.007046 5.425057 7.097063 11 12 13 14 15 11 H 0.000000 12 H 2.492925 0.000000 13 H 5.107273 2.824681 0.000000 14 H 6.128998 5.674404 4.880621 0.000000 15 S 6.558302 4.976726 2.840436 2.902005 0.000000 16 O 7.395460 5.500859 2.957283 4.314610 1.729726 17 O 7.210277 5.731249 3.695343 3.259732 1.717593 16 17 16 O 0.000000 17 O 1.473223 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054538 0.5654061 0.4904827 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0716571904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273832659454 A.U. after 23 cycles NFock= 22 Conv=0.87D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.08D-02 Max=1.15D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.67D-03 Max=3.84D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.70D-04 Max=8.36D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.16D-04 Max=2.99D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.70D-05 Max=1.10D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.25D-05 Max=3.49D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.54D-06 Max=9.26D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.90D-06 Max=2.37D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 50 RMS=4.69D-07 Max=5.66D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 38 RMS=1.27D-07 Max=1.10D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 15 RMS=3.19D-08 Max=2.24D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=7.77D-09 Max=4.85D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does 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 -- -1.14837 -1.09739 -1.01217 -0.99496 -0.96711 Alpha occ. eigenvalues -- -0.90089 -0.86821 -0.80800 -0.77053 -0.71130 Alpha occ. eigenvalues -- -0.63908 -0.61557 -0.61353 -0.58683 -0.53975 Alpha occ. eigenvalues -- -0.53467 -0.51942 -0.51320 -0.50217 -0.49251 Alpha occ. eigenvalues -- -0.47962 -0.45187 -0.41595 -0.40892 -0.35365 Alpha occ. eigenvalues -- -0.34448 -0.33104 -0.31842 Alpha virt. eigenvalues -- -0.05151 -0.04232 -0.03338 -0.00089 0.02097 Alpha virt. eigenvalues -- 0.02780 0.03476 0.08494 0.11574 0.13148 Alpha virt. eigenvalues -- 0.13503 0.14129 0.15197 0.15906 0.16291 Alpha virt. eigenvalues -- 0.16401 0.17800 0.17913 0.18463 0.19357 Alpha virt. eigenvalues -- 0.19910 0.20830 0.21010 0.21358 0.21707 Alpha virt. eigenvalues -- 0.21852 0.23131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.947671 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.999119 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.117782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.090643 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.190159 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.179296 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.307291 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848877 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846365 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851820 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843321 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.815036 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.830797 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 5.352899 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.341088 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.260040 Mulliken charges: 1 1 C 0.052329 2 C 0.000881 3 C -0.117782 4 C -0.177795 5 C -0.090643 6 C -0.190159 7 C -0.179296 8 C -0.307291 9 H 0.151123 10 H 0.153635 11 H 0.148180 12 H 0.156679 13 H 0.184964 14 H 0.169203 15 S 0.647101 16 O -0.341088 17 O -0.260040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052329 2 C 0.000881 3 C 0.033341 4 C -0.024160 5 C 0.057537 6 C -0.033480 7 C 0.005668 8 C -0.138087 15 S 0.647101 16 O -0.341088 17 O -0.260040 APT charges: 1 1 C 0.052329 2 C 0.000881 3 C -0.117782 4 C -0.177795 5 C -0.090643 6 C -0.190159 7 C -0.179296 8 C -0.307291 9 H 0.151123 10 H 0.153635 11 H 0.148180 12 H 0.156679 13 H 0.184964 14 H 0.169203 15 S 0.647101 16 O -0.341088 17 O -0.260040 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052329 2 C 0.000881 3 C 0.033341 4 C -0.024160 5 C 0.057537 6 C -0.033480 7 C 0.005668 8 C -0.138087 15 S 0.647101 16 O -0.341088 17 O -0.260040 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0523 Y= 0.3065 Z= -2.7029 Tot= 4.8806 N-N= 3.090716571904D+02 E-N=-5.496980109984D+02 KE=-3.201842106574D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 176.631 8.796 120.997 -7.065 -1.460 34.802 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005155 0.000048483 0.000003496 2 6 -0.000014415 -0.000032221 -0.000002495 3 6 0.000012832 0.000054842 -0.000003600 4 6 -0.000011087 -0.000011551 0.000002583 5 6 -0.000009123 0.000012397 0.000001018 6 6 0.000014365 -0.000055297 -0.000003459 7 6 0.053580585 -0.046202897 -0.008940717 8 6 0.058284898 0.041459636 -0.010090516 9 1 -0.000005174 -0.000017700 -0.000000366 10 1 0.000007846 -0.000002889 -0.000001356 11 1 0.000007973 0.000002107 -0.000001178 12 1 -0.000003323 0.000015513 0.000003350 13 1 0.000001741 -0.000003878 0.000004589 14 1 0.000021256 0.000010145 -0.000007106 15 16 -0.111862562 0.004738929 0.019059264 16 8 -0.000032170 -0.000028685 -0.000014978 17 8 0.000011512 0.000013064 -0.000008530 ------------------------------------------------------------------- Cartesian Forces: Max 0.111862562 RMS 0.021329503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** WARNING: TS HAS MORE THAN 1 IMAGINARY FREQUENCY! Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3925 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834735 0.718745 -0.134145 2 6 0 -0.910103 -0.774266 -0.123758 3 6 0 -2.249270 -1.372471 0.051402 4 6 0 -3.359143 -0.626446 0.202026 5 6 0 -3.280877 0.829366 0.196579 6 6 0 -2.102059 1.460166 0.038518 7 6 0 0.290098 1.386245 -0.287132 8 6 0 0.155057 -1.535663 -0.252242 9 1 0 -2.285239 -2.462392 0.055326 10 1 0 -4.342930 -1.074339 0.333611 11 1 0 -4.213029 1.379807 0.326756 12 1 0 -2.028693 2.547236 0.035737 13 1 0 0.752032 2.325388 -0.313205 14 1 0 0.459970 -2.535310 -0.275535 15 16 0 2.061874 -0.151142 -0.582713 16 8 0 3.140520 0.759408 0.418152 17 8 0 2.693778 -0.532934 0.968012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494948 0.000000 3 C 2.531506 1.477125 0.000000 4 C 2.880136 2.475032 1.345756 0.000000 5 C 2.470876 2.880073 2.435853 1.457925 0.000000 6 C 1.478388 2.537672 2.836489 2.441505 1.346293 7 C 1.316894 2.476889 3.764772 4.196088 3.646361 8 C 2.464952 1.315598 2.428913 3.658228 4.195289 9 H 3.501356 2.184683 1.090521 2.132015 3.441936 10 H 3.967541 3.476138 2.133527 1.088926 2.184222 11 H 3.473083 3.968919 3.392228 2.183972 1.090338 12 H 2.190383 3.508427 3.925940 3.445288 2.131880 13 H 2.265214 3.522277 4.776496 5.087292 4.331549 14 H 3.505013 2.236383 2.966321 4.296213 5.053501 15 S 3.057493 3.071086 4.525451 5.498105 5.487594 16 O 4.013643 4.365016 5.807689 6.649279 6.425599 17 O 3.902801 3.773349 5.096933 6.101913 6.176365 6 7 8 9 10 6 C 0.000000 7 C 2.415352 0.000000 8 C 3.762194 2.925235 0.000000 9 H 3.926869 4.643452 2.628396 0.000000 10 H 3.395924 5.282494 4.559378 2.497645 0.000000 11 H 2.132072 4.544782 5.283500 4.307267 2.457591 12 H 1.089547 2.613223 4.639155 5.016231 4.308158 13 H 3.003024 1.046925 3.907405 5.681872 6.159152 14 H 4.756727 3.925249 1.045374 2.766036 5.057009 15 S 4.507836 2.364344 2.379509 4.964510 6.535554 16 O 5.302812 3.002542 3.824888 6.320640 7.705310 17 O 5.276028 3.322095 2.989916 5.417234 7.085962 11 12 13 14 15 11 H 0.000000 12 H 2.493773 0.000000 13 H 5.094654 2.811300 0.000000 14 H 6.125995 5.667681 4.869610 0.000000 15 S 6.522680 4.939278 2.814520 2.888721 0.000000 16 O 7.380239 5.483004 2.948229 4.303686 1.730407 17 O 7.195400 5.714746 3.685363 3.247433 1.717503 16 17 16 O 0.000000 17 O 1.473795 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5238906 0.5697980 0.4941001 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.5453936607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.126121 0.001933 0.001672 Rot= 1.000000 0.000006 0.000007 0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.262401241527 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 1.0082 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.08D-02 Max=1.14D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.69D-03 Max=3.83D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.57D-04 Max=8.14D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.08D-04 Max=2.29D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.10D-05 Max=9.75D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.01D-05 Max=2.65D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.69D-06 Max=9.05D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.74D-06 Max=1.79D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 50 RMS=4.21D-07 Max=5.53D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 38 RMS=1.10D-07 Max=9.97D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 16 RMS=2.71D-08 Max=2.52D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=6.92D-09 Max=4.83D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000585384 0.000064193 -0.000058073 2 6 0.000162104 -0.000239862 -0.000001971 3 6 0.000175989 0.000043807 -0.000033971 4 6 0.000207090 0.000083222 -0.000032968 5 6 0.000384202 0.000071418 -0.000060032 6 6 0.000510451 -0.000052836 -0.000092682 7 6 0.054045961 -0.046873313 -0.008900235 8 6 0.058493587 0.041663898 -0.010017177 9 1 0.000004412 -0.000021632 -0.000002923 10 1 0.000025838 0.000015180 -0.000004344 11 1 0.000043271 0.000019288 -0.000006045 12 1 0.000037439 0.000014268 -0.000003785 13 1 -0.000011258 -0.000182293 0.000004846 14 1 0.000049165 0.000033224 -0.000008024 15 16 -0.114050260 0.005448520 0.019669523 16 8 -0.000327264 -0.000135167 -0.000236243 17 8 -0.000336110 0.000048085 -0.000215895 ------------------------------------------------------------------- Cartesian Forces: Max 0.114050260 RMS 0.021638918 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 = 0.000007317 at pt -1 Maximum DWI gradient std dev = 0.002461459 at pt -1 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.838514 0.720541 -0.133919 2 6 0 -0.911498 -0.773511 -0.123771 3 6 0 -2.251206 -1.371584 0.051954 4 6 0 -3.362027 -0.626871 0.202556 5 6 0 -3.285406 0.828815 0.197171 6 6 0 -2.107236 1.460629 0.039175 7 6 0 0.291093 1.385863 -0.288583 8 6 0 0.163591 -1.527987 -0.254793 9 1 0 -2.286558 -2.461594 0.056045 10 1 0 -4.345270 -1.075918 0.334160 11 1 0 -4.218030 1.378489 0.327374 12 1 0 -2.035077 2.547791 0.036573 13 1 0 0.751861 2.327308 -0.313832 14 1 0 0.456577 -2.534594 -0.275821 15 16 0 2.063581 -0.155085 -0.583993 16 8 0 3.143031 0.759407 0.420167 17 8 0 2.696658 -0.532788 0.969536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495868 0.000000 3 C 2.531252 1.477630 0.000000 4 C 2.880425 2.476506 1.345809 0.000000 5 C 2.471562 2.881994 2.435655 1.457712 0.000000 6 C 1.478967 2.539236 2.835899 2.441076 1.346193 7 C 1.320071 2.477152 3.766001 4.199714 3.652068 8 C 2.464691 1.319930 2.439221 3.667582 4.201709 9 H 3.501272 2.184662 1.090591 2.131738 3.441571 10 H 3.967833 3.477347 2.133580 1.088912 2.184053 11 H 3.473732 3.970868 3.392220 2.183985 1.090359 12 H 2.190815 3.509869 3.925360 3.444826 2.131664 13 H 2.267898 3.523913 4.778495 5.090963 4.336603 14 H 3.506180 2.235209 2.965150 4.295344 5.053580 15 S 3.064547 3.073329 4.527879 5.502587 5.494537 16 O 4.020103 4.368628 5.811584 6.654690 6.432678 17 O 3.909718 3.777838 5.101656 6.107763 6.183494 6 7 8 9 10 6 C 0.000000 7 C 2.421775 0.000000 8 C 3.764956 2.916833 0.000000 9 H 3.926357 4.643919 2.640354 0.000000 10 H 3.395568 5.286212 4.569579 2.497147 0.000000 11 H 2.131962 4.551005 5.290097 4.307023 2.457712 12 H 1.089557 2.620471 4.640150 5.015731 4.307762 13 H 3.008351 1.048457 3.900364 5.683518 6.163001 14 H 4.757537 3.923968 1.048590 2.764100 5.055447 15 S 4.516037 2.367172 2.367107 4.965213 6.539443 16 O 5.310571 3.004717 3.816387 6.323596 7.710413 17 O 5.283624 3.324279 2.984264 5.420996 7.091364 11 12 13 14 15 11 H 0.000000 12 H 2.493415 0.000000 13 H 5.100119 2.817519 0.000000 14 H 6.126011 5.668911 4.871008 0.000000 15 S 6.530014 4.948701 2.820616 2.887818 0.000000 16 O 7.387632 5.491654 2.952078 4.307189 1.734890 17 O 7.202657 5.722735 3.689095 3.252092 1.719563 16 17 16 O 0.000000 17 O 1.473372 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5251364 0.5684694 0.4932980 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.4087543761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000202 0.000013 0.000019 Rot= 1.000000 -0.000004 -0.000004 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261198950272 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0082 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003772065 0.001086814 -0.000551688 2 6 0.003844109 -0.001256738 -0.000505753 3 6 0.001635919 -0.000320880 -0.000218355 4 6 0.000396351 0.000058409 -0.000052688 5 6 0.000378097 0.000059747 -0.000055163 6 6 0.001713038 -0.000054097 -0.000256184 7 6 0.050109548 -0.047628432 -0.008248712 8 6 0.053858497 0.042383813 -0.009374424 9 1 0.000053858 0.000000223 -0.000006387 10 1 0.000033702 -0.000013161 -0.000004832 11 1 0.000045498 0.000013182 -0.000003754 12 1 0.000109589 -0.000012723 -0.000013435 13 1 -0.000205366 -0.001055810 -0.000029273 14 1 0.000093850 0.001364710 -0.000076729 15 16 -0.113727623 0.006123034 0.021865292 16 8 -0.001313470 -0.001078869 -0.001256758 17 8 -0.000797660 0.000330779 -0.001211157 ------------------------------------------------------------------- Cartesian Forces: Max 0.113727623 RMS 0.021296340 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000028872 Magnitude of corrector gradient = 0.1521682872 Magnitude of analytic gradient = 0.1520862903 Magnitude of difference = 0.0002394153 Angle between gradients (degrees)= 0.0847 Pt 1 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003012 at pt 1 Maximum DWI gradient std dev = 0.002045656 at pt 26 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 = 0.37498 NET REACTION COORDINATE UP TO THIS POINT = 0.37498 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835730 0.721184 -0.134338 2 6 0 -0.908637 -0.774208 -0.124154 3 6 0 -2.249769 -1.371786 0.051762 4 6 0 -3.361529 -0.626893 0.202490 5 6 0 -3.284962 0.828882 0.197109 6 6 0 -2.105796 1.460520 0.038958 7 6 0 0.314824 1.361879 -0.292435 8 6 0 0.188913 -1.506638 -0.259218 9 1 0 -2.285804 -2.461584 0.055964 10 1 0 -4.344772 -1.076101 0.334095 11 1 0 -4.217495 1.378613 0.327332 12 1 0 -2.033882 2.547621 0.036418 13 1 0 0.751182 2.318776 -0.314311 14 1 0 0.458963 -2.523941 -0.276761 15 16 0 2.042173 -0.153779 -0.579502 16 8 0 3.142157 0.758713 0.419299 17 8 0 2.696131 -0.532606 0.968754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497203 0.000000 3 C 2.532719 1.478743 0.000000 4 C 2.882782 2.478926 1.346698 0.000000 5 C 2.473903 2.884446 2.436328 1.457798 0.000000 6 C 1.479769 2.540434 2.835992 2.441496 1.347000 7 C 1.326370 2.467396 3.764111 4.209006 3.671811 8 C 2.455337 1.326391 2.462126 3.686836 4.210783 9 H 3.502705 2.185467 1.090402 2.131841 3.441716 10 H 3.970270 3.479677 2.134520 1.088978 2.184245 11 H 3.475872 3.973288 3.393019 2.184106 1.090312 12 H 2.191027 3.510913 3.925379 3.444963 2.131921 13 H 2.258977 3.515354 4.770741 5.085120 4.332642 14 H 3.496763 2.226024 2.961861 4.292392 5.048064 15 S 3.040732 3.049517 4.505863 5.480451 5.472396 16 O 4.016404 4.365103 5.809215 6.653183 6.431341 17 O 3.906768 3.774543 5.099708 6.106660 6.182439 6 7 8 9 10 6 C 0.000000 7 C 2.445189 0.000000 8 C 3.762794 2.871471 0.000000 9 H 3.926270 4.637188 2.671232 0.000000 10 H 3.396258 5.296047 4.592568 2.497253 0.000000 11 H 2.132872 4.574528 5.299542 4.307225 2.458021 12 H 1.089481 2.651518 4.633059 5.015575 4.308154 13 H 3.003951 1.051922 3.866908 5.675582 6.157464 14 H 4.749063 3.888524 1.052683 2.765562 5.054231 15 S 4.493784 2.315893 2.316761 4.945822 6.517545 16 O 5.308314 2.977279 3.783365 6.321794 7.708950 17 O 5.281625 3.293978 2.956822 5.419761 7.090309 11 12 13 14 15 11 H 0.000000 12 H 2.493868 0.000000 13 H 5.097388 2.816374 0.000000 14 H 6.120794 5.659780 4.851671 0.000000 15 S 6.507996 4.928605 2.801877 2.866335 0.000000 16 O 7.386285 5.489824 2.947667 4.296493 1.743620 17 O 7.201555 5.721020 3.682317 3.243709 1.722865 16 17 16 O 0.000000 17 O 1.472530 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5482856 0.5705041 0.4955650 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.6882714047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000045 0.000022 -0.000018 Rot= 1.000000 -0.000003 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.247637448937 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0077 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.07D-02 Max=1.12D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.66D-03 Max=2.91D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.29D-04 Max=7.63D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.04D-04 Max=1.96D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.07D-05 Max=6.88D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.04D-05 Max=2.04D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.83D-06 Max=5.96D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.61D-06 Max=1.21D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.85D-07 Max=3.63D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=9.72D-08 Max=8.42D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 11 RMS=2.35D-08 Max=1.88D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=6.05D-09 Max=3.16D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007230806 0.001252011 -0.001110946 2 6 0.007565657 -0.001312472 -0.001031041 3 6 0.003931718 -0.000397451 -0.000532665 4 6 0.001652877 -0.000152132 -0.000216706 5 6 0.001450666 0.000194804 -0.000199701 6 6 0.003865849 -0.000403131 -0.000590773 7 6 0.044945553 -0.047749936 -0.007145886 8 6 0.047326967 0.042328717 -0.008275972 9 1 0.000186096 -0.000008544 -0.000018769 10 1 0.000140489 -0.000049890 -0.000016553 11 1 0.000138428 0.000030131 -0.000010385 12 1 0.000268581 -0.000031304 -0.000034929 13 1 0.000013545 -0.001883462 -0.000142296 14 1 0.000794898 0.002360596 -0.000250456 15 16 -0.114317146 0.007667416 0.025579757 16 8 -0.003209715 -0.002407997 -0.003189609 17 8 -0.001985269 0.000562644 -0.002813070 ------------------------------------------------------------------- Cartesian Forces: Max 0.114317146 RMS 0.020972757 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 = 0.000007804 at pt 33 Maximum DWI gradient std dev = 0.002941502 at pt 33 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 = 0.39213 NET REACTION COORDINATE UP TO THIS POINT = 0.76711 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831645 0.721693 -0.134977 2 6 0 -0.904393 -0.774681 -0.124741 3 6 0 -2.247269 -1.371943 0.051417 4 6 0 -3.360289 -0.627032 0.202328 5 6 0 -3.283865 0.829009 0.196959 6 6 0 -2.103359 1.460198 0.038579 7 6 0 0.337064 1.337586 -0.295880 8 6 0 0.212079 -1.485180 -0.263244 9 1 0 -2.284175 -2.461565 0.055798 10 1 0 -4.343497 -1.076508 0.333953 11 1 0 -4.216272 1.378841 0.327238 12 1 0 -2.031763 2.547300 0.036141 13 1 0 0.752589 2.306644 -0.315526 14 1 0 0.466350 -2.509140 -0.278777 15 16 0 2.020067 -0.152175 -0.574299 16 8 0 3.140608 0.757627 0.417752 17 8 0 2.695149 -0.532397 0.967449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498176 0.000000 3 C 2.534176 1.480227 0.000000 4 C 2.885632 2.481975 1.347768 0.000000 5 C 2.476909 2.887421 2.437192 1.458055 0.000000 6 C 1.480800 2.541432 2.835824 2.441970 1.347990 7 C 1.330825 2.456049 3.760444 4.216438 3.689534 8 C 2.444606 1.330602 2.481980 3.703375 4.217686 9 H 3.504193 2.186771 1.090255 2.131901 3.441974 10 H 3.973226 3.482662 2.135715 1.089060 2.184624 11 H 3.478675 3.976240 3.394092 2.184453 1.090262 12 H 2.191439 3.511752 3.925193 3.445139 2.132169 13 H 2.248214 3.503791 4.760862 5.078424 4.328857 14 H 3.484789 2.216080 2.960739 4.291499 5.043181 15 S 3.014782 3.023587 4.482133 5.456818 5.448784 16 O 4.010685 4.359392 5.805040 6.650214 6.428662 17 O 3.902098 3.769388 5.096220 6.104318 6.180266 6 7 8 9 10 6 C 0.000000 7 C 2.466285 0.000000 8 C 3.758670 2.825720 0.000000 9 H 3.925967 4.629051 2.699333 0.000000 10 H 3.397107 5.303978 4.612691 2.497310 0.000000 11 H 2.134090 4.595959 5.306748 4.307598 2.458652 12 H 1.089459 2.680482 4.624429 5.015259 4.308688 13 H 2.999717 1.054572 3.830511 5.665301 6.151230 14 H 4.739174 3.848936 1.055173 2.771208 5.055937 15 S 4.469677 2.264819 2.267703 4.925119 6.494170 16 O 5.304391 2.950505 3.751029 6.318423 7.706029 17 O 5.278155 3.263955 2.930536 5.417238 7.088012 11 12 13 14 15 11 H 0.000000 12 H 2.494416 0.000000 13 H 5.095443 2.816771 0.000000 14 H 6.116421 5.648657 4.824423 0.000000 15 S 6.484497 4.906845 2.778355 2.838424 0.000000 16 O 7.383615 5.486526 2.939351 4.278851 1.751433 17 O 7.199336 5.718004 3.671474 3.229262 1.725483 16 17 16 O 0.000000 17 O 1.471313 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5732504 0.5728797 0.4980984 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.0392692809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000157 0.000026 -0.000041 Rot= 1.000000 -0.000005 0.000001 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.234475509741 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0073 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.06D-02 Max=1.09D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.65D-03 Max=3.77D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.14D-04 Max=7.37D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.02D-04 Max=1.87D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.28D-05 Max=5.50D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=2.54D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.64D-06 Max=6.30D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.49D-06 Max=1.45D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 51 RMS=3.66D-07 Max=4.17D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 34 RMS=9.25D-08 Max=7.86D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 9 RMS=2.20D-08 Max=1.85D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=3.34D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008624069 0.000814366 -0.001357533 2 6 0.008815874 -0.000682731 -0.001229705 3 6 0.005682210 -0.000214533 -0.000796953 4 6 0.003135581 -0.000363712 -0.000411942 5 6 0.002803995 0.000260287 -0.000383125 6 6 0.005522607 -0.000802310 -0.000877784 7 6 0.041223990 -0.046232309 -0.006176869 8 6 0.042683174 0.040833041 -0.007345797 9 1 0.000342659 0.000003649 -0.000034924 10 1 0.000274004 -0.000081739 -0.000029681 11 1 0.000257768 0.000046069 -0.000019740 12 1 0.000413394 -0.000062419 -0.000054047 13 1 0.000382608 -0.002148127 -0.000243978 14 1 0.001487376 0.002512659 -0.000390683 15 16 -0.113811289 0.008773917 0.027981509 16 8 -0.004755657 -0.003156279 -0.004766353 17 8 -0.003082363 0.000500169 -0.003862395 ------------------------------------------------------------------- Cartesian Forces: Max 0.113811289 RMS 0.020563002 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= -0.0002919800 Current lowest Hessian eigenvalue = 0.0002122362 Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004453 at pt 19 Maximum DWI gradient std dev = 0.001169003 at pt 47 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 = 0.39227 NET REACTION COORDINATE UP TO THIS POINT = 1.15938 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826885 0.721983 -0.135731 2 6 0 -0.899563 -0.774872 -0.125420 3 6 0 -2.243858 -1.372010 0.050929 4 6 0 -3.358227 -0.627266 0.202057 5 6 0 -3.281999 0.829148 0.196704 6 6 0 -2.100046 1.459685 0.038042 7 6 0 0.358241 1.313542 -0.298930 8 6 0 0.233840 -1.464008 -0.266932 9 1 0 -2.281522 -2.461493 0.055524 10 1 0 -4.341338 -1.077111 0.333727 11 1 0 -4.214229 1.379160 0.327080 12 1 0 -2.028723 2.546813 0.035740 13 1 0 0.756091 2.292809 -0.317319 14 1 0 0.477408 -2.492988 -0.281577 15 16 0 1.997388 -0.150337 -0.568538 16 8 0 3.138438 0.756278 0.415577 17 8 0 2.693708 -0.532238 0.965759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498654 0.000000 3 C 2.535244 1.481486 0.000000 4 C 2.888298 2.484765 1.348815 0.000000 5 C 2.479835 2.890094 2.438049 1.458418 0.000000 6 C 1.481668 2.541873 2.835373 2.442393 1.348986 7 C 1.334578 2.444105 3.755730 4.222542 3.705622 8 C 2.433292 1.333993 2.499697 3.717934 4.223109 9 H 3.505292 2.187977 1.090144 2.131936 3.442267 10 H 3.975992 3.485396 2.136905 1.089131 2.185132 11 H 3.481404 3.978897 3.395226 2.184975 1.090213 12 H 2.191762 3.512060 3.924753 3.445290 2.132366 13 H 2.237471 3.491228 4.750388 5.071903 4.325817 14 H 3.472534 2.207342 2.961830 4.292658 5.039690 15 S 2.987437 2.996451 4.456948 5.431748 5.423736 16 O 4.003611 4.352304 5.799283 6.645784 6.424580 17 O 3.896270 3.763129 5.091334 6.100671 6.176883 6 7 8 9 10 6 C 0.000000 7 C 2.485575 0.000000 8 C 3.753400 2.780519 0.000000 9 H 3.925414 4.620052 2.725069 0.000000 10 H 3.397963 5.310511 4.630630 2.497349 0.000000 11 H 2.135369 4.615591 5.312417 4.308098 2.459566 12 H 1.089468 2.707500 4.614921 5.014721 4.309271 13 H 2.996313 1.057159 3.793278 5.654157 6.145242 14 H 4.729592 3.808434 1.057515 2.779627 5.060002 15 S 4.443993 2.214144 2.219639 4.903057 6.469346 16 O 5.298965 2.924134 3.719163 6.313450 7.701628 17 O 5.273375 3.234308 2.904939 5.413268 7.084365 11 12 13 14 15 11 H 0.000000 12 H 2.494942 0.000000 13 H 5.094515 2.818573 0.000000 14 H 6.113546 5.637462 4.794037 0.000000 15 S 6.459542 4.883579 2.751889 2.807258 0.000000 16 O 7.379535 5.481774 2.928078 4.257327 1.758530 17 O 7.195898 5.713741 3.658078 3.211288 1.727650 16 17 16 O 0.000000 17 O 1.469951 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5992374 0.5755638 0.5008526 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.4417018463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000259 0.000020 -0.000060 Rot= 1.000000 -0.000006 0.000001 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.221775210232 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 1.0069 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.05D-02 Max=9.92D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.64D-03 Max=3.76D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.05D-04 Max=7.00D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.02D-04 Max=1.98D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.50D-05 Max=5.70D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.13D-05 Max=2.62D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.37D-06 Max=6.69D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.38D-06 Max=1.30D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 50 RMS=3.49D-07 Max=3.87D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 33 RMS=8.79D-08 Max=6.64D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 7 RMS=2.06D-08 Max=1.82D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.17D-09 Max=3.20D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009355521 0.000375444 -0.001478197 2 6 0.009369579 -0.000180411 -0.001324148 3 6 0.007037352 -0.000046251 -0.001026047 4 6 0.004545913 -0.000490720 -0.000598796 5 6 0.004157198 0.000231334 -0.000568012 6 6 0.006841562 -0.001083056 -0.001135363 7 6 0.037837174 -0.043587770 -0.005191464 8 6 0.038648614 0.038351547 -0.006421346 9 1 0.000485248 0.000010321 -0.000050394 10 1 0.000401351 -0.000106712 -0.000040498 11 1 0.000378460 0.000056066 -0.000028660 12 1 0.000533956 -0.000082117 -0.000070472 13 1 0.000688770 -0.002253037 -0.000314720 14 1 0.001941579 0.002562907 -0.000482344 15 16 -0.112089894 0.009475255 0.029287496 16 8 -0.006027979 -0.003527640 -0.006029234 17 8 -0.004104402 0.000294839 -0.004527801 ------------------------------------------------------------------- Cartesian Forces: Max 0.112089894 RMS 0.019967528 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 = 0.000004602 at pt 19 Maximum DWI gradient std dev = 0.001038209 at pt 71 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 = 0.39231 NET REACTION COORDINATE UP TO THIS POINT = 1.55170 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821580 0.722079 -0.136565 2 6 0 -0.894292 -0.774857 -0.126167 3 6 0 -2.239611 -1.372005 0.050298 4 6 0 -3.355317 -0.627563 0.201673 5 6 0 -3.279308 0.829259 0.196336 6 6 0 -2.095909 1.459028 0.037340 7 6 0 0.378522 1.290091 -0.301559 8 6 0 0.254445 -1.443412 -0.270268 9 1 0 -2.277867 -2.461394 0.055138 10 1 0 -4.338272 -1.077879 0.333427 11 1 0 -4.211311 1.379538 0.326860 12 1 0 -2.024813 2.546209 0.035218 13 1 0 0.761497 2.277987 -0.319552 14 1 0 0.491261 -2.476136 -0.284964 15 16 0 1.974136 -0.148304 -0.562328 16 8 0 3.135675 0.754761 0.412826 17 8 0 2.691783 -0.532168 0.963767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498737 0.000000 3 C 2.535926 1.482433 0.000000 4 C 2.890634 2.487131 1.349781 0.000000 5 C 2.482486 2.892317 2.438823 1.458813 0.000000 6 C 1.482313 2.541822 2.834707 2.442739 1.349934 7 C 1.337949 2.432043 3.750358 4.227552 3.720213 8 C 2.421788 1.336910 2.515587 3.730780 4.227311 9 H 3.505998 2.188962 1.090071 2.131973 3.442560 10 H 3.978425 3.487699 2.138001 1.089194 2.185720 11 H 3.483862 3.981114 3.396333 2.185601 1.090171 12 H 2.191969 3.511923 3.924126 3.445399 2.132518 13 H 2.227211 3.478347 4.739819 5.065773 4.323547 14 H 3.460368 2.199845 2.964653 4.295369 5.037307 15 S 2.958862 2.968280 4.430397 5.405225 5.397209 16 O 3.995343 4.344063 5.792086 6.639909 6.419067 17 O 3.889419 3.755901 5.085116 6.095679 6.172225 6 7 8 9 10 6 C 0.000000 7 C 2.503238 0.000000 8 C 3.747391 2.736496 0.000000 9 H 3.924682 4.610562 2.748596 0.000000 10 H 3.398787 5.315886 4.646624 2.497364 0.000000 11 H 2.136601 4.633517 5.316821 4.308689 2.460703 12 H 1.089506 2.732631 4.604934 5.014033 4.309876 13 H 2.993800 1.059685 3.756107 5.642682 6.139696 14 H 4.720470 3.767950 1.059630 2.789974 5.065759 15 S 4.416829 2.164015 2.172542 4.879670 6.443057 16 O 5.292112 2.898071 3.687827 6.306983 7.695762 17 O 5.267364 3.205129 2.879900 5.407859 7.079322 11 12 13 14 15 11 H 0.000000 12 H 2.495385 0.000000 13 H 5.094495 2.821583 0.000000 14 H 6.111851 5.626463 4.761923 0.000000 15 S 6.433095 4.858915 2.723293 2.773923 0.000000 16 O 7.374004 5.475629 2.914329 4.233029 1.765114 17 O 7.191173 5.708317 3.642785 3.190711 1.729548 16 17 16 O 0.000000 17 O 1.468592 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6257439 0.5785544 0.5038135 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 310.8872675650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000350 0.000015 -0.000075 Rot= 1.000000 -0.000007 0.000002 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.209652327298 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0065 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.05D-02 Max=7.94D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.64D-03 Max=3.60D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.99D-04 Max=6.60D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.02D-04 Max=2.20D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.73D-05 Max=5.96D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.14D-05 Max=2.29D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.10D-06 Max=6.29D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.29D-06 Max=1.09D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 50 RMS=3.30D-07 Max=3.57D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 31 RMS=8.33D-08 Max=6.39D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=1.94D-08 Max=1.51D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.92D-09 Max=3.72D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009763441 0.000059412 -0.001517968 2 6 0.009584175 0.000097885 -0.001358601 3 6 0.008095332 0.000048043 -0.001229737 4 6 0.005810682 -0.000554257 -0.000767795 5 6 0.005427111 0.000144404 -0.000743562 6 6 0.007910427 -0.001230544 -0.001372016 7 6 0.034370734 -0.040048940 -0.004144658 8 6 0.034793088 0.035197002 -0.005454603 9 1 0.000605172 0.000011292 -0.000064598 10 1 0.000514470 -0.000122607 -0.000048463 11 1 0.000490340 0.000059883 -0.000036113 12 1 0.000632025 -0.000091772 -0.000085262 13 1 0.000914754 -0.002223548 -0.000350661 14 1 0.002178833 0.002474188 -0.000527986 15 16 -0.108932750 0.009801938 0.029659893 16 8 -0.007100161 -0.003668484 -0.007020285 17 8 -0.005057673 0.000046106 -0.004937584 ------------------------------------------------------------------- Cartesian Forces: Max 0.108932750 RMS 0.019145597 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 = 0.000004867 at pt 19 Maximum DWI gradient std dev = 0.000977733 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.39233 NET REACTION COORDINATE UP TO THIS POINT = 1.94402 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815768 0.722029 -0.137454 2 6 0 -0.888624 -0.774735 -0.126969 3 6 0 -2.234548 -1.371970 0.049512 4 6 0 -3.351521 -0.627904 0.201170 5 6 0 -3.275726 0.829316 0.195844 6 6 0 -2.090945 1.458280 0.036460 7 6 0 0.397951 1.267518 -0.303708 8 6 0 0.274047 -1.423580 -0.273221 9 1 0 -2.273227 -2.461307 0.054632 10 1 0 -4.334270 -1.078773 0.333062 11 1 0 -4.207459 1.379946 0.326578 12 1 0 -2.020041 2.545535 0.034561 13 1 0 0.768516 2.262775 -0.322051 14 1 0 0.506978 -2.459193 -0.288735 15 16 0 1.950302 -0.146111 -0.555741 16 8 0 3.132298 0.753123 0.409515 17 8 0 2.689327 -0.532205 0.961510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498573 0.000000 3 C 2.536282 1.483019 0.000000 4 C 2.892581 2.488994 1.350652 0.000000 5 C 2.484752 2.894035 2.439492 1.459199 0.000000 6 C 1.482696 2.541385 2.833921 2.443019 1.350817 7 C 1.341012 2.420188 3.744558 4.231556 3.733293 8 C 2.410346 1.339476 2.529797 3.742043 4.230420 9 H 3.506382 2.189664 1.090036 2.132032 3.442840 10 H 3.980469 3.489490 2.138971 1.089254 2.186355 11 H 3.485936 3.982840 3.397379 2.186280 1.090143 12 H 2.192040 3.511465 3.923402 3.445477 2.132643 13 H 2.217641 3.465637 4.729464 5.060088 4.321911 14 H 3.448582 2.193462 2.968574 4.299028 5.035669 15 S 2.929125 2.939135 4.402503 5.377207 5.369144 16 O 3.985896 4.334741 5.783482 6.632537 6.412038 17 O 3.881561 3.747711 5.077548 6.089262 6.166185 6 7 8 9 10 6 C 0.000000 7 C 2.519267 0.000000 8 C 3.740883 2.694122 0.000000 9 H 3.923865 4.600841 2.770013 0.000000 10 H 3.399576 5.320195 4.660800 2.497363 0.000000 11 H 2.137741 4.649699 5.320095 4.309343 2.461996 12 H 1.089566 2.755801 4.594719 5.013280 4.310495 13 H 2.992033 1.062163 3.719690 5.631256 6.134619 14 H 4.711852 3.728336 1.061599 2.801329 5.072463 15 S 4.388217 2.114631 2.126399 4.854985 6.415269 16 O 5.283813 2.872271 3.657015 6.299063 7.688389 17 O 5.260109 3.176505 2.855291 5.401000 7.072807 11 12 13 14 15 11 H 0.000000 12 H 2.495730 0.000000 13 H 5.095138 2.825452 0.000000 14 H 6.110935 5.615840 4.729323 0.000000 15 S 6.405104 4.832912 2.693318 2.739494 0.000000 16 O 7.366941 5.468083 2.898569 4.206998 1.771287 17 O 7.185062 5.701743 3.626149 3.168444 1.731265 16 17 16 O 0.000000 17 O 1.467308 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6523709 0.5818666 0.5069810 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.3711634273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000428 0.000010 -0.000086 Rot= 1.000000 -0.000008 0.000003 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.198247115141 A.U. after 16 cycles NFock= 15 Conv=0.70D-08 -V/T= 1.0062 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.04D-02 Max=8.44D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.64D-03 Max=3.18D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.96D-04 Max=6.25D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.03D-04 Max=2.38D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=6.93D-05 Max=6.10D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.14D-05 Max=1.77D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.86D-06 Max=5.72D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.21D-06 Max=9.06D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=3.11D-07 Max=3.66D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 31 RMS=7.90D-08 Max=6.03D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 5 RMS=1.86D-08 Max=1.38D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=3.98D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009918896 -0.000146544 -0.001487470 2 6 0.009583146 0.000204048 -0.001349076 3 6 0.008894026 0.000055073 -0.001410549 4 6 0.006911802 -0.000579716 -0.000916619 5 6 0.006579280 0.000031894 -0.000905551 6 6 0.008753793 -0.001255849 -0.001587069 7 6 0.030662274 -0.035688353 -0.003025237 8 6 0.030893946 0.031430418 -0.004422293 9 1 0.000698836 0.000005991 -0.000077559 10 1 0.000610781 -0.000129185 -0.000053735 11 1 0.000589649 0.000057790 -0.000042108 12 1 0.000708989 -0.000092023 -0.000099343 13 1 0.001057529 -0.002083528 -0.000351201 14 1 0.002234762 0.002280881 -0.000532457 15 16 -0.104151442 0.009765086 0.029190210 16 8 -0.008004465 -0.003656277 -0.007768502 17 8 -0.005941802 -0.000199706 -0.005161442 ------------------------------------------------------------------- Cartesian Forces: Max 0.104151442 RMS 0.018066647 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 = 0.000005161 at pt 19 Maximum DWI gradient std dev = 0.000981983 at pt 36 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 = 0.39232 NET REACTION COORDINATE UP TO THIS POINT = 2.33634 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809453 0.721873 -0.138376 2 6 0 -0.882547 -0.774574 -0.127817 3 6 0 -2.228634 -1.371956 0.048553 4 6 0 -3.346756 -0.628282 0.200537 5 6 0 -3.271152 0.829302 0.195213 6 6 0 -2.085101 1.457491 0.035377 7 6 0 0.416499 1.246141 -0.305290 8 6 0 0.292711 -1.404724 -0.275729 9 1 0 -2.267589 -2.461279 0.053988 10 1 0 -4.329266 -1.079756 0.332635 11 1 0 -4.202583 1.380350 0.326232 12 1 0 -2.014366 2.544838 0.033741 13 1 0 0.776871 2.247697 -0.324622 14 1 0 0.523836 -2.442640 -0.292704 15 16 0 1.925866 -0.143789 -0.548820 16 8 0 3.128243 0.751384 0.405625 17 8 0 2.686259 -0.532360 0.958998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498269 0.000000 3 C 2.536363 1.483213 0.000000 4 C 2.894079 2.490290 1.351425 0.000000 5 C 2.486520 2.895203 2.440059 1.459553 0.000000 6 C 1.482768 2.540646 2.833116 2.443255 1.351623 7 C 1.343754 2.408798 3.738498 4.234550 3.744733 8 C 2.399176 1.341714 2.542324 3.751721 4.232466 9 H 3.506512 2.190061 1.090033 2.132126 3.443110 10 H 3.982060 3.490705 2.139799 1.089314 2.187006 11 H 3.487519 3.984031 3.398348 2.186970 1.090131 12 H 2.191949 3.510785 3.922679 3.445544 2.132756 13 H 2.208902 3.453479 4.719555 5.054834 4.320713 14 H 3.437385 2.188045 2.973030 4.303099 5.034441 15 S 2.898242 2.909006 4.373228 5.347599 5.339427 16 O 3.975205 4.324297 5.773405 6.623531 6.403327 17 O 3.872638 3.738476 5.068530 6.081261 6.158590 6 7 8 9 10 6 C 0.000000 7 C 2.533521 0.000000 8 C 3.734039 2.653918 0.000000 9 H 3.923061 4.591119 2.789293 0.000000 10 H 3.400332 5.323442 4.673155 2.497351 0.000000 11 H 2.138756 4.663985 5.322280 4.310039 2.463374 12 H 1.089647 2.776808 4.584475 5.012559 4.311124 13 H 2.990804 1.064591 3.684695 5.620190 6.129972 14 H 4.703744 3.690363 1.063474 2.812933 5.079478 15 S 4.358124 2.066253 2.081282 4.828996 6.385897 16 O 5.273958 2.846707 3.626746 6.289663 7.679378 17 O 5.251519 3.148539 2.831014 5.392622 7.064669 11 12 13 14 15 11 H 0.000000 12 H 2.495973 0.000000 13 H 5.096162 2.829791 0.000000 14 H 6.110431 5.605709 4.697265 0.000000 15 S 6.375469 4.805572 2.662641 2.704811 0.000000 16 O 7.358187 5.459048 2.881174 4.179999 1.777079 17 O 7.177395 5.693955 3.608623 3.145155 1.732830 16 17 16 O 0.000000 17 O 1.466142 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.6787433 0.5855347 0.5103673 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 311.8911555194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000498 0.000006 -0.000093 Rot= 1.000000 -0.000008 0.000003 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.187712865616 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0058 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.04D-02 Max=8.44D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.65D-03 Max=3.34D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.94D-04 Max=6.57D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.04D-04 Max=2.53D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.12D-05 Max=6.10D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.15D-05 Max=1.76D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.66D-06 Max=5.17D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.15D-06 Max=8.14D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 48 RMS=2.93D-07 Max=3.61D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=7.51D-08 Max=5.65D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 4 RMS=1.81D-08 Max=1.43D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.76D-09 Max=4.12D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009809472 -0.000266794 -0.001387051 2 6 0.009384083 0.000204208 -0.001298405 3 6 0.009445850 -0.000023405 -0.001568099 4 6 0.007839676 -0.000582723 -0.001043981 5 6 0.007585591 -0.000086311 -0.001050648 6 6 0.009368969 -0.001171423 -0.001775528 7 6 0.026648291 -0.030559623 -0.001838263 8 6 0.026832458 0.027078365 -0.003316090 9 1 0.000766078 -0.000005153 -0.000089789 10 1 0.000689197 -0.000126834 -0.000056658 11 1 0.000673802 0.000050178 -0.000046966 12 1 0.000765843 -0.000083918 -0.000113548 13 1 0.001119884 -0.001849122 -0.000316554 14 1 0.002148879 0.002005178 -0.000500114 15 16 -0.097581793 0.009374159 0.027929489 16 8 -0.008748424 -0.003533451 -0.008292907 17 8 -0.006747854 -0.000423331 -0.005234888 ------------------------------------------------------------------- Cartesian Forces: Max 0.097581793 RMS 0.016710932 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 = 0.000005417 at pt 19 Maximum DWI gradient std dev = 0.001049913 at pt 36 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 = 0.39230 NET REACTION COORDINATE UP TO THIS POINT = 2.72865 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802630 0.721643 -0.139301 2 6 0 -0.876026 -0.774421 -0.128706 3 6 0 -2.221780 -1.372026 0.047387 4 6 0 -3.340883 -0.628697 0.199753 5 6 0 -3.265428 0.829204 0.194417 6 6 0 -2.078279 1.456715 0.034056 7 6 0 0.434071 1.226369 -0.306177 8 6 0 0.310414 -1.387134 -0.277693 9 1 0 -2.260885 -2.461369 0.053171 10 1 0 -4.323136 -1.080789 0.332146 11 1 0 -4.196543 1.380710 0.325810 12 1 0 -2.007685 2.544172 0.032710 13 1 0 0.786300 2.233290 -0.327023 14 1 0 0.541281 -2.426920 -0.296677 15 16 0 1.900808 -0.141367 -0.541596 16 8 0 3.123399 0.749548 0.401093 17 8 0 2.682453 -0.532643 0.956214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497900 0.000000 3 C 2.536196 1.482968 0.000000 4 C 2.895014 2.490912 1.352090 0.000000 5 C 2.487632 2.895732 2.440540 1.459862 0.000000 6 C 1.482452 2.539660 2.832410 2.443474 1.352335 7 C 1.346115 2.398126 3.732319 4.236451 3.754282 8 C 2.388506 1.343597 2.553020 3.759675 4.233401 9 H 3.506439 2.190139 1.090059 2.132269 3.443389 10 H 3.983087 3.491248 2.140469 1.089374 2.187644 11 H 3.488459 3.984596 3.399230 2.187638 1.090137 12 H 2.191656 3.509952 3.922074 3.445637 2.132881 13 H 2.201140 3.442235 4.710312 5.049961 4.319706 14 H 3.426998 2.183512 2.977530 4.307116 5.033344 15 S 2.866218 2.877854 4.342482 5.316241 5.307892 16 O 3.963144 4.312605 5.761694 6.612642 6.392665 17 O 3.862537 3.728040 5.057868 6.071412 6.149167 6 7 8 9 10 6 C 0.000000 7 C 2.545726 0.000000 8 C 3.726999 2.616581 0.000000 9 H 3.922383 4.581629 2.806248 0.000000 10 H 3.401053 5.325547 4.683539 2.497341 0.000000 11 H 2.139612 4.676090 5.323329 4.310762 2.464759 12 H 1.089747 2.795286 4.574396 5.011982 4.311765 13 H 2.989860 1.066954 3.651900 5.609787 6.125681 14 H 4.696179 3.654874 1.065277 2.824130 5.086260 15 S 4.326474 2.019267 2.037384 4.801650 6.354795 16 O 5.262343 2.821360 3.597088 6.278658 7.668492 17 O 5.241421 3.121374 2.807000 5.382569 7.054658 11 12 13 14 15 11 H 0.000000 12 H 2.496127 0.000000 13 H 5.097236 2.834151 0.000000 14 H 6.110033 5.596202 4.666746 0.000000 15 S 6.344037 4.776847 2.631951 2.670590 0.000000 16 O 7.347488 5.448339 2.862459 4.152610 1.782448 17 O 7.167909 5.684809 3.590610 3.121320 1.734215 16 17 16 O 0.000000 17 O 1.465131 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7044346 0.5896146 0.5139968 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 312.4466758239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000563 0.000002 -0.000097 Rot= 1.000000 -0.000009 0.000004 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.178204056899 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0055 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.04D-02 Max=8.86D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.65D-03 Max=3.49D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.93D-04 Max=6.10D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.11D-04 Max=2.64D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.28D-05 Max=5.98D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.16D-05 Max=1.83D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.51D-06 Max=4.69D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.10D-06 Max=8.73D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 48 RMS=2.78D-07 Max=3.45D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=7.19D-08 Max=5.31D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 4 RMS=1.79D-08 Max=1.49D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.77D-09 Max=4.03D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009401031 -0.000319074 -0.001215388 2 6 0.008968016 0.000152847 -0.001204870 3 6 0.009742800 -0.000182133 -0.001699327 4 6 0.008575684 -0.000570483 -0.001147328 5 6 0.008408586 -0.000198776 -0.001174309 6 6 0.009731600 -0.000984101 -0.001928491 7 6 0.022330814 -0.024754804 -0.000602669 8 6 0.022564300 0.022193336 -0.002141358 9 1 0.000807182 -0.000021537 -0.000101951 10 1 0.000748261 -0.000116099 -0.000057596 11 1 0.000739546 0.000037228 -0.000051111 12 1 0.000801919 -0.000068191 -0.000128448 13 1 0.001106356 -0.001535888 -0.000247200 14 1 0.001956283 0.001665543 -0.000433954 15 16 -0.089107797 0.008645316 0.025906588 16 8 -0.009319675 -0.003323825 -0.008602809 17 8 -0.007454906 -0.000619358 -0.005169778 ------------------------------------------------------------------- Cartesian Forces: Max 0.089107797 RMS 0.015073730 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 = 0.000005555 at pt 19 Maximum DWI gradient std dev = 0.001196523 at pt 36 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 = 0.39226 NET REACTION COORDINATE UP TO THIS POINT = 3.12091 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795307 0.721366 -0.140188 2 6 0 -0.869021 -0.774299 -0.129624 3 6 0 -2.213843 -1.372267 0.045966 4 6 0 -3.333681 -0.629155 0.198787 5 6 0 -3.258329 0.829006 0.193420 6 6 0 -2.070332 1.456027 0.032445 7 6 0 0.450480 1.208775 -0.306173 8 6 0 0.327040 -1.371236 -0.278954 9 1 0 -2.252979 -2.461656 0.052119 10 1 0 -4.315684 -1.081822 0.331587 11 1 0 -4.189134 1.380968 0.325289 12 1 0 -1.999839 2.543605 0.031386 13 1 0 0.796537 2.220184 -0.328917 14 1 0 0.558869 -2.412533 -0.300400 15 16 0 1.875133 -0.138878 -0.534096 16 8 0 3.117589 0.747607 0.395806 17 8 0 2.677723 -0.533077 0.953127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497517 0.000000 3 C 2.535783 1.482209 0.000000 4 C 2.895195 2.490677 1.352630 0.000000 5 C 2.487842 2.895469 2.440963 1.460117 0.000000 6 C 1.481626 2.538458 2.831965 2.443708 1.352925 7 C 1.348000 2.388479 3.726177 4.237080 3.761526 8 C 2.378634 1.345064 2.561574 3.765608 4.233093 9 H 3.506197 2.189874 1.090110 2.132484 3.443712 10 H 3.983354 3.490956 2.140951 1.089437 2.188231 11 H 3.488524 3.984378 3.400014 2.188241 1.090160 12 H 2.191094 3.509011 3.921743 3.445804 2.133050 13 H 2.194548 3.432306 4.701981 5.045384 4.318582 14 H 3.417716 2.179873 2.981620 4.310635 5.032140 15 S 2.833096 2.845652 4.310156 5.282919 5.274326 16 O 3.949524 4.299458 5.748080 6.599483 6.379649 17 O 3.851092 3.716172 5.045256 6.059311 6.137520 6 7 8 9 10 6 C 0.000000 7 C 2.555442 0.000000 8 C 3.719916 2.583106 0.000000 9 H 3.921988 4.572650 2.820484 0.000000 10 H 3.401730 5.326339 4.691632 2.497358 0.000000 11 H 2.140260 4.685553 5.323116 4.311505 2.466047 12 H 1.089861 2.810654 4.564719 5.011702 4.312422 13 H 2.988888 1.069215 3.622322 5.600389 6.121626 14 H 4.689268 3.622934 1.067007 2.834286 5.092295 15 S 4.293178 1.974273 1.995092 4.772867 6.321769 16 O 5.248658 2.796234 3.568187 6.265820 7.655357 17 O 5.229553 3.095239 2.783208 5.370574 7.042385 11 12 13 14 15 11 H 0.000000 12 H 2.496220 0.000000 13 H 5.097958 2.837981 0.000000 14 H 6.109474 5.587519 4.638896 0.000000 15 S 6.310610 4.746671 2.602045 2.637550 0.000000 16 O 7.334461 5.435667 2.842708 4.125317 1.787253 17 O 7.156219 5.674079 3.572527 3.097294 1.735332 16 17 16 O 0.000000 17 O 1.464323 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7288764 0.5941873 0.5179054 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.0379146131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000629 -0.000001 -0.000096 Rot= 1.000000 -0.000010 0.000005 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.169859834401 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.03D-02 Max=8.46D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.65D-03 Max=3.76D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=7.93D-04 Max=6.31D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.18D-04 Max=2.69D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.41D-05 Max=5.76D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.17D-05 Max=1.84D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.40D-06 Max=4.32D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.07D-06 Max=9.23D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 48 RMS=2.69D-07 Max=3.27D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 29 RMS=6.97D-08 Max=5.04D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 4 RMS=1.78D-08 Max=1.70D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=3.70D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008664285 -0.000315182 -0.000973813 2 6 0.008308770 0.000091313 -0.001065962 3 6 0.009757415 -0.000414459 -0.001797813 4 6 0.009082404 -0.000545326 -0.001221642 5 6 0.008991575 -0.000297840 -0.001269470 6 6 0.009795952 -0.000695052 -0.002032464 7 6 0.017787953 -0.018460240 0.000644067 8 6 0.018129022 0.016903308 -0.000922531 9 1 0.000821201 -0.000042419 -0.000114704 10 1 0.000785041 -0.000097594 -0.000056888 11 1 0.000781913 0.000018884 -0.000055023 12 1 0.000814133 -0.000045003 -0.000144217 13 1 0.001022606 -0.001163393 -0.000144188 14 1 0.001685909 0.001281541 -0.000335714 15 16 -0.078716305 0.007612239 0.023147763 16 8 -0.009687050 -0.003043586 -0.008697139 17 8 -0.008024821 -0.000787191 -0.004960261 ------------------------------------------------------------------- Cartesian Forces: Max 0.078716305 RMS 0.013175419 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 = 0.000005457 at pt 29 Maximum DWI gradient std dev = 0.001448538 at pt 36 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 = 0.39217 NET REACTION COORDINATE UP TO THIS POINT = 3.51308 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787524 0.721072 -0.140972 2 6 0 -0.861505 -0.774215 -0.130553 3 6 0 -2.204633 -1.372806 0.044216 4 6 0 -3.324841 -0.629667 0.197594 5 6 0 -3.249550 0.828689 0.192172 6 6 0 -2.061077 1.455545 0.030478 7 6 0 0.465414 1.194177 -0.304989 8 6 0 0.342350 -1.357662 -0.279270 9 1 0 -2.243674 -2.462261 0.050726 10 1 0 -4.306633 -1.082787 0.330943 11 1 0 -4.180090 1.381033 0.324630 12 1 0 -1.990620 2.543250 0.029640 13 1 0 0.807244 2.209183 -0.329782 14 1 0 0.576155 -2.400118 -0.303481 15 16 0 1.848933 -0.136363 -0.526379 16 8 0 3.110566 0.745543 0.389590 17 8 0 2.671805 -0.533699 0.949700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497152 0.000000 3 C 2.535117 1.480827 0.000000 4 C 2.894322 2.489297 1.353013 0.000000 5 C 2.486793 2.894169 2.441377 1.460309 0.000000 6 C 1.480130 2.537072 2.832025 2.444000 1.353352 7 C 1.349290 2.380274 3.720281 4.236157 3.765861 8 C 2.369995 1.346029 2.567488 3.769041 4.231328 9 H 3.505814 2.189237 1.090174 2.132813 3.444147 10 H 3.982555 3.489571 2.141198 1.089503 2.188704 11 H 3.487383 3.983126 3.400690 2.188722 1.090199 12 H 2.190178 3.508010 3.921926 3.446122 2.133316 13 H 2.189386 3.424190 4.694883 5.040965 4.316918 14 H 3.409964 2.177230 2.984803 4.313159 5.030595 15 S 2.799043 2.812473 4.276186 5.247421 5.238528 16 O 3.934107 4.284572 5.732192 6.583504 6.363722 17 O 3.838095 3.702577 5.030274 6.044389 6.123104 6 7 8 9 10 6 C 0.000000 7 C 2.562032 0.000000 8 C 3.713023 2.554934 0.000000 9 H 3.922112 4.564563 2.831353 0.000000 10 H 3.402342 5.325543 4.696910 2.497453 0.000000 11 H 2.140629 4.691699 5.321429 4.312267 2.467076 12 H 1.089984 2.822069 4.555797 5.011948 4.313101 13 H 2.987478 1.071308 3.597369 5.592431 6.117628 14 H 4.683232 3.596001 1.068628 2.842668 5.097007 15 S 4.258221 1.932221 1.955102 4.742604 6.286630 16 O 5.232490 2.771379 3.540320 6.250818 7.639442 17 O 5.215577 3.070499 2.759646 5.356253 7.027301 11 12 13 14 15 11 H 0.000000 12 H 2.496306 0.000000 13 H 5.097802 2.840569 0.000000 14 H 6.108477 5.579981 4.615165 0.000000 15 S 6.275016 4.715045 2.573976 2.606575 0.000000 16 O 7.318588 5.420646 2.822238 4.098630 1.791222 17 O 7.141805 5.661478 3.554865 3.073391 1.736031 16 17 16 O 0.000000 17 O 1.463795 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7512342 0.5993582 0.5221347 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 313.6641872730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000696 -0.000002 -0.000088 Rot= 1.000000 -0.000011 0.000006 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.162779028317 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.03D-02 Max=8.80D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.66D-03 Max=3.95D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.00D-04 Max=7.11D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.24D-04 Max=2.65D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.50D-05 Max=5.53D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.19D-05 Max=1.83D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.35D-06 Max=4.02D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.05D-06 Max=9.67D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=2.65D-07 Max=3.11D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=6.90D-08 Max=4.82D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 5 RMS=1.82D-08 Max=1.86D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.87D-09 Max=3.26D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007598849 -0.000264317 -0.000670917 2 6 0.007395636 0.000049843 -0.000881406 3 6 0.009444470 -0.000708245 -0.001852707 4 6 0.009295572 -0.000507792 -0.001258518 5 6 0.009250252 -0.000375764 -0.001325423 6 6 0.009496384 -0.000305085 -0.002068519 7 6 0.013208876 -0.012032275 0.001836341 8 6 0.013679147 0.011474657 0.000286182 9 1 0.000805195 -0.000066615 -0.000128530 10 1 0.000794483 -0.000072301 -0.000054933 11 1 0.000793444 -0.000004852 -0.000059214 12 1 0.000796612 -0.000014764 -0.000160389 13 1 0.000876930 -0.000760969 -0.000010654 14 1 0.001363221 0.000879029 -0.000207204 15 16 -0.066604826 0.006342373 0.019706250 16 8 -0.009798949 -0.002710355 -0.008562704 17 8 -0.008395295 -0.000922570 -0.004587656 ------------------------------------------------------------------- Cartesian Forces: Max 0.066604826 RMS 0.011078226 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004958 at pt 29 Maximum DWI gradient std dev = 0.001827135 at pt 36 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 = 0.39201 NET REACTION COORDINATE UP TO THIS POINT = 3.90509 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.779394 0.720807 -0.141552 2 6 0 -0.853494 -0.774153 -0.131449 3 6 0 -2.193963 -1.373834 0.042047 4 6 0 -3.313997 -0.630246 0.196119 5 6 0 -3.238756 0.828230 0.190609 6 6 0 -2.050369 1.455469 0.028084 7 6 0 0.478416 1.183658 -0.302220 8 6 0 0.355962 -1.347281 -0.278285 9 1 0 -2.232761 -2.463361 0.048820 10 1 0 -4.295672 -1.083579 0.330188 11 1 0 -4.169153 1.380751 0.323760 12 1 0 -1.979854 2.543291 0.027284 13 1 0 0.817923 2.201320 -0.328792 14 1 0 0.592549 -2.390520 -0.305258 15 16 0 1.822514 -0.133881 -0.518594 16 8 0 3.102018 0.743329 0.382220 17 8 0 2.664362 -0.534559 0.945923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496830 0.000000 3 C 2.534213 1.478707 0.000000 4 C 2.891986 2.486380 1.353196 0.000000 5 C 2.484016 2.891509 2.441874 1.460426 0.000000 6 C 1.477797 2.535582 2.832979 2.444422 1.353554 7 C 1.349863 2.374062 3.714955 4.233319 3.766508 8 C 2.363201 1.346410 2.570103 3.769323 4.227849 9 H 3.505345 2.188218 1.090239 2.133326 3.444807 10 H 3.980272 3.486752 2.141134 1.089573 2.188965 11 H 3.484610 3.980505 3.401246 2.188994 1.090251 12 H 2.188848 3.507038 3.922999 3.446706 2.133763 13 H 2.185954 3.418481 4.689424 5.036473 4.314139 14 H 3.404318 2.175751 2.986455 4.314052 5.028432 15 S 2.764522 2.778642 4.240741 5.209697 5.200489 16 O 3.916657 4.267632 5.713625 6.564038 6.344237 17 O 3.823349 3.686929 5.012454 6.025955 6.105284 6 7 8 9 10 6 C 0.000000 7 C 2.564710 0.000000 8 C 3.706710 2.534012 0.000000 9 H 3.923127 4.557901 2.837978 0.000000 10 H 3.402854 5.322802 4.698667 2.497712 0.000000 11 H 2.140619 4.693676 5.318014 4.313050 2.467584 12 H 1.090105 2.828474 4.548181 5.013081 4.313809 13 H 2.985088 1.073129 3.578900 5.586458 6.113400 14 H 4.678436 3.576001 1.070069 2.848342 5.099665 15 S 4.221862 1.894552 1.918558 4.711018 6.249365 16 O 5.213411 2.746932 3.513936 6.233289 7.620113 17 O 5.199166 3.047702 2.736405 5.339184 7.008753 11 12 13 14 15 11 H 0.000000 12 H 2.496483 0.000000 13 H 5.096085 2.841001 0.000000 14 H 6.106714 5.574076 4.597427 0.000000 15 S 6.237287 4.682225 2.549195 2.578904 0.000000 16 O 7.299291 5.402894 2.801494 4.073214 1.793905 17 O 7.124073 5.646750 3.538258 3.049993 1.736105 16 17 16 O 0.000000 17 O 1.463660 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7702842 0.6052358 0.5267140 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 314.3206313866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000761 -0.000002 -0.000069 Rot= 1.000000 -0.000013 0.000009 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.156986535886 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.03D-02 Max=9.17D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.66D-03 Max=4.01D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.23D-04 Max=7.63D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.29D-04 Max=2.41D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.55D-05 Max=5.68D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.21D-05 Max=1.82D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.35D-06 Max=3.64D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.05D-06 Max=9.87D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=2.66D-07 Max=2.86D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 29 RMS=7.04D-08 Max=4.69D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 5 RMS=1.90D-08 Max=1.88D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=4.98D-09 Max=2.78D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006266734 -0.000176235 -0.000328831 2 6 0.006261348 0.000046225 -0.000657197 3 6 0.008752785 -0.001033781 -0.001848211 4 6 0.009121692 -0.000459783 -0.001246192 5 6 0.009072095 -0.000422089 -0.001327692 6 6 0.008761654 0.000169349 -0.002013426 7 6 0.008931282 -0.006077960 0.002869367 8 6 0.009510651 0.006380841 0.001387404 9 1 0.000754690 -0.000091621 -0.000143396 10 1 0.000769443 -0.000042445 -0.000052332 11 1 0.000764422 -0.000033017 -0.000064162 12 1 0.000741560 0.000021133 -0.000175375 13 1 0.000685398 -0.000374170 0.000144670 14 1 0.001016871 0.000496138 -0.000053865 15 16 -0.053353734 0.004956567 0.015711994 16 8 -0.009581540 -0.002350904 -0.008173200 17 8 -0.008475351 -0.001008248 -0.004029558 ------------------------------------------------------------------- Cartesian Forces: Max 0.053353734 RMS 0.008904501 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 = 0.000004071 at pt 33 Maximum DWI gradient std dev = 0.002290688 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.39176 NET REACTION COORDINATE UP TO THIS POINT = 4.29685 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771153 0.720643 -0.141776 2 6 0 -0.845108 -0.774073 -0.132235 3 6 0 -2.181793 -1.375603 0.039364 4 6 0 -3.300889 -0.630907 0.194316 5 6 0 -3.225762 0.827614 0.188678 6 6 0 -2.038265 1.456108 0.025218 7 6 0 0.488978 1.178316 -0.297380 8 6 0 0.367419 -1.341026 -0.275562 9 1 0 -2.220186 -2.465182 0.046141 10 1 0 -4.282617 -1.084049 0.329277 11 1 0 -4.156275 1.379887 0.322564 12 1 0 -1.967594 2.544012 0.024070 13 1 0 0.827853 2.197666 -0.324722 14 1 0 0.607230 -2.384666 -0.304667 15 16 0 1.796553 -0.131509 -0.511073 16 8 0 3.091672 0.740928 0.373489 17 8 0 2.655065 -0.535699 0.941878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496575 0.000000 3 C 2.533172 1.475808 0.000000 4 C 2.887769 2.481530 1.353129 0.000000 5 C 2.479062 2.887196 2.442607 1.460465 0.000000 6 C 1.474574 2.534191 2.835381 2.445086 1.353467 7 C 1.349669 2.370418 3.710649 4.228255 3.762784 8 C 2.358967 1.346180 2.568824 3.765838 4.222496 9 H 3.504924 2.186894 1.090277 2.134114 3.445868 10 H 3.976077 3.482175 2.140681 1.089653 2.188874 11 H 3.479837 3.976206 3.401692 2.188933 1.090315 12 H 2.187156 3.506293 3.925493 3.447719 2.134503 13 H 2.184465 3.415712 4.686020 5.031574 4.309573 14 H 3.401385 2.175553 2.985836 4.312546 5.025332 15 S 2.730505 2.744956 4.204520 5.170192 5.160738 16 O 3.897092 4.248438 5.692168 6.540556 6.320731 17 O 3.806793 3.669026 4.991509 6.003440 6.083589 6 7 8 9 10 6 C 0.000000 7 C 2.562849 0.000000 8 C 3.701587 2.522367 0.000000 9 H 3.925564 4.553312 2.839528 0.000000 10 H 3.403229 5.317811 4.696244 2.498263 0.000000 11 H 2.140138 4.690772 5.312715 4.313863 2.467183 12 H 1.090197 2.828993 4.542641 5.015607 4.314546 13 H 2.981107 1.074551 3.568859 5.583031 6.108541 14 H 4.675363 3.564951 1.071233 2.850234 5.099421 15 S 4.184969 1.863077 1.887013 4.678751 6.210461 16 O 5.191245 2.723121 3.489607 6.213062 7.596884 17 O 5.180242 3.027464 2.713675 5.319147 6.986229 11 12 13 14 15 11 H 0.000000 12 H 2.496920 0.000000 13 H 5.092080 2.838333 0.000000 14 H 6.103791 5.570427 4.587684 0.000000 15 S 6.198018 4.649042 2.529459 2.556131 0.000000 16 O 7.276236 5.382321 2.781090 4.049900 1.794696 17 O 7.102632 5.629917 3.523388 3.027570 1.735362 16 17 16 O 0.000000 17 O 1.464059 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7844987 0.6118664 0.5316192 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 314.9934396735 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000813 0.000000 -0.000032 Rot= 1.000000 -0.000015 0.000013 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.152406601640 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.04D-02 Max=9.10D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.66D-03 Max=3.82D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.44D-04 Max=7.43D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.32D-04 Max=2.05D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.54D-05 Max=5.71D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.22D-05 Max=1.74D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.38D-06 Max=3.64D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.05D-06 Max=8.70D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=2.74D-07 Max=2.55D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 29 RMS=7.39D-08 Max=4.78D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 6 RMS=2.01D-08 Max=1.71D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.10D-09 Max=2.98D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004821782 -0.000063067 0.000012206 2 6 0.005008270 0.000079481 -0.000410337 3 6 0.007662173 -0.001324083 -0.001766648 4 6 0.008460613 -0.000406745 -0.001173313 5 6 0.008347825 -0.000424913 -0.001262093 6 6 0.007563096 0.000665682 -0.001847871 7 6 0.005407099 -0.001421918 0.003603719 8 6 0.006030905 0.002287643 0.002240309 9 1 0.000666835 -0.000112299 -0.000157935 10 1 0.000703170 -0.000012910 -0.000050038 11 1 0.000686613 -0.000062001 -0.000070071 12 1 0.000643539 0.000057836 -0.000185767 13 1 0.000479121 -0.000064564 0.000301951 14 1 0.000686788 0.000184030 0.000108830 15 16 -0.040061879 0.003627889 0.011437291 16 8 -0.008946251 -0.002003264 -0.007496516 17 8 -0.008159698 -0.001006797 -0.003283716 ------------------------------------------------------------------- Cartesian Forces: Max 0.040061879 RMS 0.006829736 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 = 0.000002772 at pt 33 Maximum DWI gradient std dev = 0.002630667 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 = 0.39149 NET REACTION COORDINATE UP TO THIS POINT = 4.68834 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763134 0.720682 -0.141453 2 6 0 -0.836577 -0.773915 -0.132785 3 6 0 -2.168418 -1.378337 0.036119 4 6 0 -3.285642 -0.631668 0.192173 5 6 0 -3.210834 0.826858 0.186364 6 6 0 -2.025227 1.457811 0.021922 7 6 0 0.496885 1.178489 -0.290058 8 6 0 0.376498 -1.339288 -0.270722 9 1 0 -2.206263 -2.467920 0.042358 10 1 0 -4.267681 -1.084067 0.328132 11 1 0 -4.141916 1.378171 0.320866 12 1 0 -1.954381 2.545730 0.019754 13 1 0 0.836344 2.198666 -0.316087 14 1 0 0.619423 -2.383023 -0.300325 15 16 0 1.772039 -0.129322 -0.504374 16 8 0 3.079496 0.738283 0.363337 17 8 0 2.643767 -0.537091 0.937810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496425 0.000000 3 C 2.532239 1.472296 0.000000 4 C 2.881528 2.474622 1.352796 0.000000 5 C 2.471836 2.881220 2.443786 1.460455 0.000000 6 C 1.470691 2.533264 2.839796 2.446131 1.353073 7 C 1.348821 2.369544 3.707774 4.220987 3.754704 8 C 2.357741 1.345445 2.563644 3.758493 4.215456 9 H 3.504795 2.185491 1.090258 2.135258 3.447530 10 H 3.969821 3.475790 2.139806 1.089747 2.188300 11 H 3.473068 3.970206 3.402074 2.188428 1.090389 12 H 2.185374 3.506109 3.929934 3.449325 2.135639 13 H 2.184781 3.415919 4.684826 5.025922 4.302786 14 H 3.401424 2.176519 2.982389 4.308054 5.021063 15 S 2.698392 2.712647 4.168857 5.130075 5.120588 16 O 3.875684 4.227116 5.668135 6.513144 6.293443 17 O 3.788637 3.648979 4.967682 5.976857 6.058167 6 7 8 9 10 6 C 0.000000 7 C 2.556639 0.000000 8 C 3.698336 2.520728 0.000000 9 H 3.929957 4.551243 2.835927 0.000000 10 H 3.403455 5.310594 4.689580 2.499232 0.000000 11 H 2.139178 4.683116 5.305716 4.314711 2.465458 12 H 1.090225 2.823834 4.539905 5.020025 4.315308 13 H 2.975182 1.075487 3.568002 5.582380 6.102657 14 H 4.674401 3.563635 1.072041 2.847655 5.095687 15 S 4.149121 1.839108 1.861759 4.647025 6.171128 16 O 5.166477 2.700108 3.467641 6.190478 7.569888 17 O 5.159263 3.009979 2.691576 5.296482 6.959813 11 12 13 14 15 11 H 0.000000 12 H 2.497834 0.000000 13 H 5.085469 2.832206 0.000000 14 H 6.099410 5.569518 4.586849 0.000000 15 S 6.158605 4.617014 2.516049 2.539554 0.000000 16 O 7.249831 5.359556 2.761533 4.029263 1.793071 17 O 7.077735 5.611558 3.510470 3.006396 1.733805 16 17 16 O 0.000000 17 O 1.465079 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7927518 0.6191434 0.5367377 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 315.6599014420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000832 0.000002 0.000028 Rot= 1.000000 -0.000018 0.000020 -0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.148882701474 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.04D-02 Max=8.73D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.66D-03 Max=2.91D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.60D-04 Max=7.16D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.34D-04 Max=1.85D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.46D-05 Max=5.63D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.22D-05 Max=1.38D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.45D-06 Max=4.36D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.06D-06 Max=8.29D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=2.86D-07 Max=2.90D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 28 RMS=7.83D-08 Max=4.55D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 7 RMS=2.11D-08 Max=1.52D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.20D-09 Max=3.20D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003472157 0.000058256 0.000303191 2 6 0.003787944 0.000127368 -0.000168529 3 6 0.006240286 -0.001470115 -0.001598166 4 6 0.007273780 -0.000355122 -0.001039236 5 6 0.007057052 -0.000380675 -0.001126297 6 6 0.005991229 0.001051755 -0.001573169 7 6 0.002979370 0.001268188 0.003914858 8 6 0.003559598 -0.000230599 0.002706064 9 1 0.000546459 -0.000120692 -0.000168277 10 1 0.000595466 0.000008625 -0.000049154 11 1 0.000562136 -0.000084297 -0.000076367 12 1 0.000507972 0.000085373 -0.000186210 13 1 0.000301784 0.000113538 0.000428504 14 1 0.000420028 -0.000011348 0.000250893 15 16 -0.028093129 0.002510762 0.007309651 16 8 -0.007819163 -0.001700364 -0.006521074 17 8 -0.007382968 -0.000870652 -0.002406682 ------------------------------------------------------------------- Cartesian Forces: Max 0.028093129 RMS 0.005008406 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 = 0.000001472 at pt 33 Maximum DWI gradient std dev = 0.002572239 at pt 35 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 = 0.39145 NET REACTION COORDINATE UP TO THIS POINT = 5.07978 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755593 0.721041 -0.140367 2 6 0 -0.828113 -0.773605 -0.132936 3 6 0 -2.154402 -1.382067 0.032307 4 6 0 -3.268873 -0.632560 0.189705 5 6 0 -3.194764 0.826003 0.183684 6 6 0 -2.012041 1.460765 0.018322 7 6 0 0.502600 1.183049 -0.280026 8 6 0 0.383574 -1.341276 -0.263594 9 1 0 -2.191626 -2.471585 0.037107 10 1 0 -4.251509 -1.083654 0.326591 11 1 0 -4.127037 1.375418 0.318408 12 1 0 -1.941176 2.548614 0.014178 13 1 0 0.843336 2.203429 -0.301524 14 1 0 0.629060 -2.384951 -0.290921 15 16 0 1.749753 -0.127352 -0.499135 16 8 0 3.065856 0.735277 0.351864 17 8 0 2.630547 -0.538542 0.934081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496423 0.000000 3 C 2.531708 1.468528 0.000000 4 C 2.873631 2.466029 1.352250 0.000000 5 C 2.462840 2.874028 2.445575 1.460457 0.000000 6 C 1.466641 2.533175 2.846428 2.447654 1.352443 7 C 1.347592 2.370849 3.706350 4.212017 3.743396 8 C 2.359245 1.344435 2.555492 3.748083 4.207334 9 H 3.505217 2.184311 1.090164 2.136764 3.449907 10 H 3.961869 3.467988 2.138577 1.089862 2.187218 11 H 3.464870 3.962943 3.402480 2.187461 1.090477 12 H 2.183922 3.506807 3.936501 3.451587 2.137195 13 H 2.186326 3.418318 4.685473 5.019402 4.294064 14 H 3.403985 2.178244 2.976225 4.300669 5.015686 15 S 2.669315 2.682748 4.135114 5.090809 5.081671 16 O 3.853046 4.204135 5.642371 6.482751 6.263536 17 O 3.769208 3.627135 4.941707 5.946939 6.029870 6 7 8 9 10 6 C 0.000000 7 C 2.547461 0.000000 8 C 3.697280 2.527183 0.000000 9 H 3.936493 4.551458 2.828369 0.000000 10 H 3.403575 5.301649 4.679603 2.500654 0.000000 11 H 2.137883 4.672116 5.297619 4.315597 2.462235 12 H 1.090162 2.814847 4.540139 5.026494 4.316088 13 H 2.967664 1.075983 3.574598 5.584032 6.095646 14 H 4.675530 3.570257 1.072505 2.841017 5.088679 15 S 4.115941 1.822238 1.842699 4.617082 6.132820 16 O 5.140294 2.677698 3.447535 6.166372 7.540092 17 O 5.137068 2.994343 2.669775 5.272055 6.930288 11 12 13 14 15 11 H 0.000000 12 H 2.499386 0.000000 13 H 5.076862 2.823532 0.000000 14 H 6.093613 5.571289 4.593392 0.000000 15 S 6.120732 4.587727 2.508621 2.529043 0.000000 16 O 7.221400 5.335972 2.742623 4.010856 1.788981 17 O 7.050336 5.592620 3.498463 2.985934 1.731757 16 17 16 O 0.000000 17 O 1.466658 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7953926 0.6268167 0.5419145 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.3012415812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000815 0.000000 0.000108 Rot= 1.000000 -0.000020 0.000030 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146255460198 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.05D-02 Max=8.21D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.67D-03 Max=3.58D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.89D-04 Max=8.71D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.35D-04 Max=2.34D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.35D-05 Max=5.70D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.20D-05 Max=1.51D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.54D-06 Max=4.73D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.07D-06 Max=9.58D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=2.98D-07 Max=3.73D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 29 RMS=8.23D-08 Max=4.86D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 8 RMS=2.19D-08 Max=1.44D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=3.39D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002348220 0.000161212 0.000511835 2 6 0.002703423 0.000163158 0.000041610 3 6 0.004644453 -0.001372191 -0.001347743 4 6 0.005647386 -0.000304365 -0.000863462 5 6 0.005337396 -0.000305828 -0.000939713 6 6 0.004261496 0.001173979 -0.001216740 7 6 0.001598834 0.002037929 0.003761473 8 6 0.002065069 -0.001149664 0.002721825 9 1 0.000408079 -0.000109657 -0.000167676 10 1 0.000456665 0.000015755 -0.000050214 11 1 0.000409008 -0.000091303 -0.000081428 12 1 0.000354838 0.000092094 -0.000170761 13 1 0.000183005 0.000152614 0.000489739 14 1 0.000242198 -0.000081973 0.000335833 15 16 -0.018307847 0.001635169 0.003786101 16 8 -0.006177566 -0.001440152 -0.005288121 17 8 -0.006174656 -0.000576777 -0.001522559 ------------------------------------------------------------------- Cartesian Forces: Max 0.018307847 RMS 0.003480699 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 = 0.000000657 at pt 33 Maximum DWI gradient std dev = 0.002250275 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 = 0.39167 NET REACTION COORDINATE UP TO THIS POINT = 5.47146 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.748601 0.721824 -0.138192 2 6 0 -0.819796 -0.773057 -0.132457 3 6 0 -2.140286 -1.386537 0.027910 4 6 0 -3.251446 -0.633635 0.186840 5 6 0 -3.178576 0.825057 0.180575 6 6 0 -1.999470 1.464812 0.014593 7 6 0 0.507084 1.189892 -0.267037 8 6 0 0.389496 -1.345312 -0.254140 9 1 0 -2.176867 -2.475923 0.029995 10 1 0 -4.234902 -1.083096 0.324280 11 1 0 -4.112720 1.371626 0.314719 12 1 0 -1.928961 2.552511 0.007312 13 1 0 0.849646 2.210031 -0.279821 14 1 0 0.636974 -2.388883 -0.275515 15 16 0 1.729892 -0.125620 -0.495890 16 8 0 3.051574 0.731669 0.339085 17 8 0 2.615452 -0.539603 0.931044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496586 0.000000 3 C 2.531712 1.464844 0.000000 4 C 2.864812 2.456484 1.351591 0.000000 5 C 2.452967 2.866322 2.447959 1.460525 0.000000 6 C 1.462890 2.534030 2.854855 2.449611 1.351712 7 C 1.346266 2.373160 3.705880 4.202119 3.730623 8 C 2.362575 1.343380 2.545790 3.735961 4.198883 9 H 3.506254 2.183526 1.090002 2.138538 3.452907 10 H 3.952962 3.459434 2.137131 1.089995 2.185755 11 H 3.456106 3.955121 3.402973 2.186143 1.090577 12 H 2.183079 3.508444 3.944766 3.454378 2.139078 13 H 2.188427 3.421632 4.687184 5.012302 4.284471 14 H 3.408104 2.180261 2.968153 4.291210 5.009576 15 S 2.643679 2.655592 4.103968 5.053507 5.045241 16 O 3.830042 4.180198 5.615963 6.450992 6.232866 17 O 3.748508 3.603673 4.914264 5.914658 5.999688 6 7 8 9 10 6 C 0.000000 7 C 2.537264 0.000000 8 C 3.698131 2.537962 0.000000 9 H 3.944756 4.553023 2.818729 0.000000 10 H 3.403659 5.291744 4.667803 2.502415 0.000000 11 H 2.136489 4.659835 5.289169 4.316507 2.457780 12 H 1.090006 2.804694 4.542755 5.034592 4.316882 13 H 2.959644 1.076196 3.585089 5.586944 6.087878 14 H 4.678244 3.581141 1.072727 2.831716 5.079371 15 S 4.086344 1.810581 1.828320 4.589471 6.096574 16 O 5.114278 2.655519 3.428181 6.141725 7.509083 17 O 5.114202 2.978551 2.647396 5.246670 6.898615 11 12 13 14 15 11 H 0.000000 12 H 2.501558 0.000000 13 H 5.067690 2.814319 0.000000 14 H 6.086822 5.575068 4.603831 0.000000 15 S 6.085635 4.562105 2.505351 2.522974 0.000000 16 O 7.192861 5.313310 2.723433 3.993228 1.782966 17 O 7.021464 5.573700 3.484932 2.964792 1.729664 16 17 16 O 0.000000 17 O 1.468588 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7943760 0.6346015 0.5470297 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 316.9134953683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000779 -0.000007 0.000197 Rot= 1.000000 -0.000025 0.000045 -0.000014 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.144419616845 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.06D-02 Max=7.64D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.69D-03 Max=3.22D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=9.16D-04 Max=8.18D-03 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.37D-04 Max=2.53D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.21D-05 Max=5.33D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.18D-05 Max=1.36D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.62D-06 Max=4.88D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.08D-06 Max=8.73D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 49 RMS=3.06D-07 Max=4.00D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 29 RMS=8.54D-08 Max=5.27D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 9 RMS=2.23D-08 Max=1.45D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.23D-09 Max=3.64D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001446773 0.000212231 0.000629202 2 6 0.001752690 0.000171662 0.000202485 3 6 0.003030977 -0.001022365 -0.001024030 4 6 0.003760425 -0.000246689 -0.000681077 5 6 0.003428045 -0.000228286 -0.000735739 6 6 0.002596882 0.000968922 -0.000808059 7 6 0.000886095 0.001616247 0.003175739 8 6 0.001197137 -0.001025262 0.002303139 9 1 0.000267940 -0.000078573 -0.000147790 10 1 0.000302248 0.000008950 -0.000053058 11 1 0.000252085 -0.000079379 -0.000083069 12 1 0.000208457 0.000072915 -0.000134357 13 1 0.000113446 0.000095979 0.000462770 14 1 0.000135780 -0.000063678 0.000335643 15 16 -0.010689508 0.000937608 0.001216954 16 8 -0.004065063 -0.001187989 -0.003897463 17 8 -0.004624411 -0.000152292 -0.000761290 ------------------------------------------------------------------- Cartesian Forces: Max 0.010689508 RMS 0.002196359 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 = 0.000000310 at pt 33 Maximum DWI gradient std dev = 0.002318253 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 = 0.39178 NET REACTION COORDINATE UP TO THIS POINT = 5.86323 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742164 0.723098 -0.134121 2 6 0 -0.811713 -0.772141 -0.130858 3 6 0 -2.126622 -1.391227 0.022855 4 6 0 -3.234530 -0.635020 0.183104 5 6 0 -3.163521 0.823898 0.176629 6 6 0 -1.988263 1.469368 0.011095 7 6 0 0.511250 1.197036 -0.250356 8 6 0 0.394979 -1.349718 -0.242347 9 1 0 -2.162475 -2.480440 0.020632 10 1 0 -4.218885 -1.082983 0.320093 11 1 0 -4.100159 1.366916 0.308622 12 1 0 -1.918671 2.556871 -0.000455 13 1 0 0.856441 2.216463 -0.249404 14 1 0 0.644083 -2.393153 -0.253740 15 16 0 1.712460 -0.124189 -0.495047 16 8 0 3.038627 0.726887 0.324335 17 8 0 2.598234 -0.539206 0.929112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496859 0.000000 3 C 2.532140 1.461465 0.000000 4 C 2.856047 2.446920 1.350922 0.000000 5 C 2.443296 2.858826 2.450629 1.460659 0.000000 6 C 1.459716 2.535505 2.863963 2.451778 1.351023 7 C 1.345056 2.375325 3.705687 4.192277 3.718264 8 C 2.366722 1.342434 2.535848 3.723592 4.190831 9 H 3.507689 2.183069 1.089805 2.140391 3.456165 10 H 3.944087 3.450912 2.135633 1.090133 2.184163 11 H 3.447703 3.947478 3.403507 2.184677 1.090680 12 H 2.182833 3.510653 3.953639 3.457361 2.141076 13 H 2.190654 3.424696 4.689159 5.005403 4.275609 14 H 3.412771 2.182228 2.959251 4.280830 5.003247 15 S 2.621706 2.631336 4.075802 5.019318 5.012505 16 O 3.808487 4.156850 5.590804 6.420844 6.204664 17 O 3.725874 3.578482 4.885847 5.881059 5.968425 6 7 8 9 10 6 C 0.000000 7 C 2.527862 0.000000 8 C 3.700179 2.549419 0.000000 9 H 3.953659 4.554785 2.808604 0.000000 10 H 3.403769 5.281862 4.655665 2.504273 0.000000 11 H 2.135210 4.648269 5.281092 4.317372 2.452801 12 H 1.089789 2.795733 4.546749 5.043251 4.317669 13 H 2.952685 1.076285 3.595920 5.589961 6.080263 14 H 4.681715 3.592647 1.072818 2.821288 5.068953 15 S 4.060906 1.802336 1.817013 4.564314 6.063381 16 O 5.091072 2.634187 3.409148 6.118058 7.479780 17 O 5.090489 2.959929 2.623658 5.220926 6.865836 11 12 13 14 15 11 H 0.000000 12 H 2.504079 0.000000 13 H 5.059743 2.806974 0.000000 14 H 6.079655 5.579839 4.614506 0.000000 15 S 6.054405 4.540685 2.504349 2.519495 0.000000 16 O 7.167436 5.294255 2.703691 3.975256 1.776073 17 O 6.991908 5.554478 3.466475 2.941932 1.727733 16 17 16 O 0.000000 17 O 1.470610 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7926392 0.6421127 0.5519197 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.4935201772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000725 -0.000024 0.000285 Rot= 1.000000 -0.000040 0.000067 -0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.143306564082 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.07D-02 Max=7.53D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.71D-03 Max=3.17D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=9.39D-04 Max=1.07D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.42D-04 Max=2.59D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.11D-05 Max=5.77D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.15D-05 Max=1.38D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.69D-06 Max=4.21D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.09D-06 Max=9.06D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 47 RMS=3.11D-07 Max=4.08D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=8.75D-08 Max=5.46D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 8 RMS=2.24D-08 Max=1.33D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.15D-09 Max=3.43D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000723304 0.000188225 0.000644262 2 6 0.000892122 0.000134089 0.000291980 3 6 0.001504555 -0.000533073 -0.000627114 4 6 0.001827771 -0.000176218 -0.000531462 5 6 0.001584958 -0.000162535 -0.000545417 6 6 0.001157260 0.000518758 -0.000357777 7 6 0.000448031 0.000821503 0.002199403 8 6 0.000574187 -0.000541649 0.001485266 9 1 0.000136774 -0.000035795 -0.000100588 10 1 0.000146959 -0.000003468 -0.000057789 11 1 0.000112376 -0.000052456 -0.000079089 12 1 0.000087281 0.000034263 -0.000072715 13 1 0.000058609 -0.000000536 0.000336708 14 1 0.000061218 -0.000007729 0.000234882 15 16 -0.004873335 0.000415516 -0.000128863 16 8 -0.001645314 -0.000927228 -0.002507645 17 8 -0.002796758 0.000328333 -0.000184042 ------------------------------------------------------------------- Cartesian Forces: Max 0.004873335 RMS 0.001116774 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 = 0.000000162 at pt 33 Maximum DWI gradient std dev = 0.004782615 at pt 75 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 = 0.39113 NET REACTION COORDINATE UP TO THIS POINT = 6.25436 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736898 0.724655 -0.125421 2 6 0 -0.805077 -0.770899 -0.126771 3 6 0 -2.115709 -1.395199 0.017357 4 6 0 -3.221854 -0.637052 0.175997 5 6 0 -3.152970 0.822079 0.169982 6 6 0 -1.980402 1.472847 0.009881 7 6 0 0.515300 1.202662 -0.228387 8 6 0 0.399386 -1.353117 -0.229542 9 1 0 -2.150457 -2.484261 0.009863 10 1 0 -4.207132 -1.084374 0.309181 11 1 0 -4.092532 1.361665 0.295954 12 1 0 -1.912283 2.560191 -0.005154 13 1 0 0.863815 2.220820 -0.209188 14 1 0 0.649503 -2.396349 -0.229917 15 16 0 1.698679 -0.123091 -0.496177 16 8 0 3.034965 0.718846 0.303731 17 8 0 2.579469 -0.533495 0.930073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497108 0.000000 3 C 2.532841 1.458862 0.000000 4 C 2.849579 2.439343 1.350374 0.000000 5 C 2.436013 2.852760 2.452657 1.460768 0.000000 6 C 1.457532 2.536624 2.871246 2.453665 1.350573 7 C 1.344282 2.376692 3.705601 4.185020 3.709413 8 C 2.370468 1.341741 2.527535 3.713568 4.184534 9 H 3.509072 2.182733 1.089642 2.141885 3.458692 10 H 3.937510 3.444169 2.134438 1.090233 2.182932 11 H 3.441456 3.941305 3.403784 2.183424 1.090779 12 H 2.182931 3.512386 3.960682 3.459791 2.142665 13 H 2.192672 3.426715 4.690893 5.000849 4.270224 14 H 3.416678 2.183696 2.951244 4.271685 4.997699 15 S 2.605412 2.612453 4.053583 4.992757 4.987546 16 O 3.796203 4.141328 5.575001 6.403324 6.190241 17 O 3.700716 3.553650 4.860070 5.851042 5.939375 6 7 8 9 10 6 C 0.000000 7 C 2.521567 0.000000 8 C 3.702268 2.558406 0.000000 9 H 3.960760 4.555921 2.799732 0.000000 10 H 3.404010 5.274550 4.645692 2.505831 0.000000 11 H 2.134313 4.640294 5.274800 4.317945 2.448757 12 H 1.089580 2.790318 4.550620 5.050094 4.318332 13 H 2.949072 1.076326 3.604044 5.592102 6.075156 14 H 4.684504 3.601513 1.072796 2.811582 5.059527 15 S 4.042122 1.797142 1.808928 4.543902 6.037489 16 O 5.080234 2.620294 3.394656 6.102036 7.463217 17 O 5.066022 2.935484 2.601778 5.198506 6.837172 11 12 13 14 15 11 H 0.000000 12 H 2.506116 0.000000 13 H 5.055561 2.804198 0.000000 14 H 6.073393 5.583955 4.622187 0.000000 15 S 6.030763 4.525501 2.504652 2.517810 0.000000 16 O 7.156430 5.287838 2.689406 3.959754 1.770415 17 O 6.964864 5.533658 3.439132 2.922426 1.725807 16 17 16 O 0.000000 17 O 1.472460 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.7956068 0.6478420 0.5556720 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9573900568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000546 -0.000059 0.000296 Rot= 1.000000 -0.000104 0.000107 -0.000023 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142809438662 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.08D-02 Max=7.27D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.73D-03 Max=3.45D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=9.57D-04 Max=1.15D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.46D-04 Max=2.60D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.19D-05 Max=5.98D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.13D-05 Max=1.51D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.75D-06 Max=4.26D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.11D-06 Max=9.60D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 48 RMS=3.16D-07 Max=4.12D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=8.94D-08 Max=5.44D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 10 RMS=2.24D-08 Max=1.34D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.07D-09 Max=3.51D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187287 0.000086394 0.000518092 2 6 0.000167021 0.000039974 0.000254145 3 6 0.000289375 -0.000126786 -0.000221483 4 6 0.000272424 -0.000089763 -0.000446592 5 6 0.000220205 -0.000087819 -0.000382132 6 6 0.000167470 0.000059855 0.000084636 7 6 0.000102108 0.000196005 0.000994243 8 6 0.000079533 -0.000157431 0.000453590 9 1 0.000031900 -0.000001201 -0.000031901 10 1 0.000023482 -0.000007056 -0.000062972 11 1 0.000021951 -0.000022599 -0.000065333 12 1 0.000012520 -0.000000489 0.000007451 13 1 -0.000001700 -0.000084894 0.000135708 14 1 0.000004267 0.000026226 0.000057743 15 16 -0.001065430 0.000182710 -0.000045499 16 8 0.000346388 -0.000768152 -0.001400779 17 8 -0.000858801 0.000755025 0.000151084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400779 RMS 0.000385162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 82 Maximum DWI gradient std dev = 0.020122419 at pt 38 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 = 0.37997 NET REACTION COORDINATE UP TO THIS POINT = 6.63433 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735583 0.724849 -0.112018 2 6 0 -0.804198 -0.770681 -0.120830 3 6 0 -2.114313 -1.396913 0.012581 4 6 0 -3.221657 -0.638981 0.162602 5 6 0 -3.153087 0.820136 0.160305 6 6 0 -1.979498 1.472750 0.015538 7 6 0 0.516913 1.204013 -0.207575 8 6 0 0.399466 -1.354517 -0.222417 9 1 0 -2.148105 -2.485943 0.002792 10 1 0 -4.208115 -1.086550 0.286091 11 1 0 -4.094549 1.358650 0.276830 12 1 0 -1.911719 2.560120 0.004916 13 1 0 0.866883 2.221247 -0.176766 14 1 0 0.649085 -2.397732 -0.222850 15 16 0 1.692565 -0.122630 -0.494505 16 8 0 3.051395 0.707615 0.275463 17 8 0 2.570398 -0.518696 0.936157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497129 0.000000 3 C 2.533436 1.458206 0.000000 4 C 2.848862 2.437578 1.350252 0.000000 5 C 2.434660 2.850792 2.452790 1.460729 0.000000 6 C 1.457035 2.536318 2.872829 2.454383 1.350620 7 C 1.344423 2.377452 3.706296 4.184563 3.708314 8 C 2.371558 1.341638 2.525095 3.711168 4.182849 9 H 3.509642 2.182542 1.089598 2.142271 3.459040 10 H 3.936768 3.442675 2.134278 1.090260 2.182741 11 H 3.440285 3.939365 3.403571 2.183007 1.090838 12 H 2.182931 3.512357 3.962223 3.460499 2.143055 13 H 2.193467 3.427430 4.691958 5.001224 4.270468 14 H 3.417617 2.183973 2.948463 4.269008 4.995798 15 S 2.600081 2.606421 4.046388 4.984776 4.979752 16 O 3.806788 4.148253 5.584145 6.416950 6.206571 17 O 3.684370 3.545225 4.854974 5.844721 5.928971 6 7 8 9 10 6 C 0.000000 7 C 2.520727 0.000000 8 C 3.702638 2.561267 0.000000 9 H 3.962302 4.556572 2.796598 0.000000 10 H 3.404401 5.274114 4.643296 2.506433 0.000000 11 H 2.134182 4.639412 5.273206 4.317944 2.447854 12 H 1.089533 2.789701 4.551663 5.051598 4.318645 13 H 2.949427 1.076194 3.606474 5.592856 6.075473 14 H 4.684753 3.604202 1.072664 2.807662 5.056740 15 S 4.036017 1.795681 1.806567 4.536882 6.029636 16 O 5.095379 2.627421 3.396027 6.108024 7.477943 17 O 5.051233 2.914216 2.598814 5.196682 6.833249 11 12 13 14 15 11 H 0.000000 12 H 2.506435 0.000000 13 H 5.056247 2.805080 0.000000 14 H 6.071422 5.584792 4.624341 0.000000 15 S 6.023275 4.520778 2.505288 2.517685 0.000000 16 O 7.175540 5.304477 2.695865 3.957599 1.768778 17 O 6.955621 5.516856 3.412895 2.926690 1.724603 16 17 16 O 0.000000 17 O 1.473674 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8087009 0.6481673 0.5558585 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 318.0365239883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000027 -0.000082 0.000030 Rot= 1.000000 -0.000235 0.000123 -0.000013 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142601687029 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.08D-02 Max=7.22D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.73D-03 Max=3.57D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=9.74D-04 Max=1.19D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.50D-04 Max=2.61D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.32D-05 Max=6.19D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.14D-05 Max=1.60D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.83D-06 Max=4.41D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.13D-06 Max=1.04D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 48 RMS=3.27D-07 Max=4.27D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=9.20D-08 Max=5.30D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 10 RMS=2.27D-08 Max=1.37D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=3.52D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001989 -0.000008751 0.000344731 2 6 -0.000056282 0.000004296 0.000149245 3 6 -0.000051400 -0.000001973 -0.000144343 4 6 -0.000062251 -0.000041249 -0.000390954 5 6 0.000003461 0.000006795 -0.000245544 6 6 -0.000095889 -0.000074951 0.000214222 7 6 0.000020002 -0.000002887 0.000453111 8 6 -0.000003890 -0.000033386 0.000165808 9 1 -0.000000630 0.000001742 -0.000016728 10 1 0.000013837 0.000004318 -0.000059849 11 1 0.000020380 -0.000009180 -0.000042638 12 1 -0.000006826 -0.000011386 0.000033382 13 1 -0.000007293 -0.000040791 0.000055230 14 1 -0.000004378 -0.000003771 0.000005850 15 16 -0.000162164 0.000096775 0.000372467 16 8 0.000368236 -0.000847609 -0.000859971 17 8 0.000027075 0.000962007 -0.000034017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962007 RMS 0.000257801 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 = 0.000000332 at pt 15 Maximum DWI gradient std dev = 0.066196237 at pt 74 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 = 0.38035 NET REACTION COORDINATE UP TO THIS POINT = 7.01468 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736001 0.724058 -0.099152 2 6 0 -0.805716 -0.771242 -0.115086 3 6 0 -2.116947 -1.397616 0.005362 4 6 0 -3.225642 -0.639847 0.146070 5 6 0 -3.155952 0.819138 0.151810 6 6 0 -1.980324 1.471849 0.024136 7 6 0 0.517211 1.203320 -0.190048 8 6 0 0.398045 -1.355787 -0.214006 9 1 0 -2.150851 -2.486608 -0.007984 10 1 0 -4.213603 -1.087416 0.256956 11 1 0 -4.098206 1.357761 0.261175 12 1 0 -1.911749 2.559249 0.022198 13 1 0 0.867874 2.220016 -0.152342 14 1 0 0.646733 -2.399177 -0.216261 15 16 0 1.688425 -0.123497 -0.490100 16 8 0 3.069579 0.698301 0.246251 17 8 0 2.571358 -0.502184 0.941343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497009 0.000000 3 C 2.533660 1.458142 0.000000 4 C 2.849330 2.437521 1.350265 0.000000 5 C 2.434787 2.850290 2.452545 1.460660 0.000000 6 C 1.456960 2.535851 2.872777 2.454576 1.350716 7 C 1.344803 2.377951 3.706999 4.185593 3.708988 8 C 2.371709 1.341834 2.524888 3.711244 4.182704 9 H 3.509770 2.182507 1.089601 2.142296 3.458861 10 H 3.937253 3.442684 2.134359 1.090266 2.182803 11 H 3.440326 3.938873 3.403370 2.182901 1.090834 12 H 2.182896 3.512026 3.962218 3.460617 2.143088 13 H 2.193887 3.427816 4.692685 5.002474 4.271551 14 H 3.417640 2.184037 2.947910 4.268702 4.995342 15 S 2.597889 2.604025 4.043479 4.981905 4.976806 16 O 3.821309 4.160292 5.599192 6.436651 6.227420 17 O 3.677624 3.548671 4.863956 5.852915 5.930543 6 7 8 9 10 6 C 0.000000 7 C 2.521045 0.000000 8 C 3.702550 2.561991 0.000000 9 H 3.962258 4.557112 2.796082 0.000000 10 H 3.404640 5.275214 4.643396 2.506566 0.000000 11 H 2.134158 4.639993 5.273084 4.317848 2.447902 12 H 1.089562 2.789882 4.551752 5.051609 4.318774 13 H 2.950107 1.076131 3.607064 5.593376 6.076845 14 H 4.684449 3.604920 1.072621 2.806688 5.056433 15 S 4.033520 1.795053 1.805504 4.533957 6.026704 16 O 5.113632 2.638177 3.401206 6.120553 7.498909 17 O 5.045382 2.899708 2.605141 5.209455 6.844456 11 12 13 14 15 11 H 0.000000 12 H 2.506248 0.000000 13 H 5.057315 2.805681 0.000000 14 H 6.070995 5.584683 4.624926 0.000000 15 S 6.020269 4.518940 2.505881 2.517704 0.000000 16 O 7.198073 5.322307 2.705919 3.959605 1.767810 17 O 6.957378 5.505946 3.392400 2.939866 1.723950 16 17 16 O 0.000000 17 O 1.473954 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8245636 0.6467499 0.5547881 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9852615951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000145 -0.000064 -0.000052 Rot= 1.000000 -0.000282 0.000122 0.000002 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142460268729 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.09D-02 Max=7.24D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.71D-03 Max=3.65D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=9.93D-04 Max=1.23D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.54D-04 Max=2.63D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.46D-05 Max=6.36D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.17D-05 Max=1.66D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.91D-06 Max=4.59D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.16D-06 Max=1.10D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 47 RMS=3.36D-07 Max=4.44D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 30 RMS=9.41D-08 Max=5.14D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 9 RMS=2.30D-08 Max=1.41D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-09 Max=3.49D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024233 -0.000025579 0.000224605 2 6 -0.000074021 -0.000012107 0.000108257 3 6 -0.000062835 0.000022434 -0.000155680 4 6 -0.000053711 -0.000006939 -0.000316779 5 6 0.000041533 0.000034661 -0.000147986 6 6 -0.000117516 -0.000069910 0.000177914 7 6 0.000010699 -0.000026916 0.000277766 8 6 -0.000012963 -0.000024939 0.000188406 9 1 -0.000001310 0.000005347 -0.000020954 10 1 0.000030127 0.000016292 -0.000051330 11 1 0.000015650 -0.000001419 -0.000022961 12 1 -0.000011027 -0.000025292 0.000029018 13 1 -0.000003185 -0.000017082 0.000033494 14 1 -0.000003626 -0.000003068 0.000014783 15 16 -0.000057185 0.000018711 0.000386151 16 8 0.000105752 -0.000612896 -0.000562769 17 8 0.000217852 0.000728700 -0.000161934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728700 RMS 0.000190959 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 = 0.000000266 at pt 19 Maximum DWI gradient std dev = 0.091957192 at pt 143 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 = 0.39065 NET REACTION COORDINATE UP TO THIS POINT = 7.40533 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736928 0.722964 -0.086682 2 6 0 -0.807819 -0.772030 -0.108474 3 6 0 -2.120679 -1.397865 -0.004509 4 6 0 -3.230388 -0.639813 0.126814 5 6 0 -3.158951 0.818923 0.144034 6 6 0 -1.981214 1.471146 0.033663 7 6 0 0.517098 1.201865 -0.173478 8 6 0 0.396421 -1.357388 -0.200728 9 1 0 -2.155420 -2.486745 -0.023961 10 1 0 -4.220134 -1.087011 0.222407 11 1 0 -4.101531 1.357986 0.248232 12 1 0 -1.911334 2.558453 0.042087 13 1 0 0.868637 2.218022 -0.130448 14 1 0 0.644300 -2.400936 -0.201815 15 16 0 1.683931 -0.125465 -0.484343 16 8 0 3.084352 0.692131 0.217289 17 8 0 2.579407 -0.487270 0.943082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496832 0.000000 3 C 2.533660 1.458108 0.000000 4 C 2.849576 2.437557 1.350312 0.000000 5 C 2.434878 2.850038 2.452391 1.460586 0.000000 6 C 1.456883 2.535528 2.872652 2.454641 1.350793 7 C 1.345162 2.378212 3.707427 4.186360 3.709554 8 C 2.371782 1.342143 2.525061 3.711595 4.182805 9 H 3.509741 2.182526 1.089608 2.142299 3.458719 10 H 3.937546 3.442760 2.134440 1.090285 2.182851 11 H 3.440346 3.938623 3.403287 2.182850 1.090827 12 H 2.182850 3.511771 3.962126 3.460634 2.143106 13 H 2.194300 3.428031 4.693240 5.003540 4.272503 14 H 3.417572 2.184192 2.947913 4.268812 4.995180 15 S 2.595867 2.601565 4.040334 4.978815 4.973955 16 O 3.833474 4.171196 5.613343 6.454316 6.245019 17 O 3.677384 3.558111 4.880361 5.868840 5.939139 6 7 8 9 10 6 C 0.000000 7 C 2.521306 0.000000 8 C 3.702525 2.562242 0.000000 9 H 3.962143 4.557472 2.796173 0.000000 10 H 3.404785 5.276083 4.643784 2.506591 0.000000 11 H 2.134149 4.640469 5.273177 4.317800 2.448007 12 H 1.089582 2.789997 4.551758 5.051531 4.318852 13 H 2.950662 1.076107 3.607144 5.593844 6.078103 14 H 4.684207 3.605157 1.072585 2.806675 5.056588 15 S 4.031226 1.794419 1.804372 4.530807 6.023459 16 O 5.128405 2.646378 3.405913 6.133406 7.518038 17 O 5.045959 2.890155 2.613587 5.229882 6.863878 11 12 13 14 15 11 H 0.000000 12 H 2.506109 0.000000 13 H 5.058224 2.806047 0.000000 14 H 6.070828 5.584469 4.624954 0.000000 15 S 6.017381 4.517353 2.506367 2.517623 0.000000 16 O 7.216733 5.335797 2.712684 3.961890 1.766898 17 O 6.965825 5.500452 3.376063 2.952550 1.723463 16 17 16 O 0.000000 17 O 1.474018 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8410460 0.6451268 0.5534338 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.9129150709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000171 -0.000046 -0.000048 Rot= 1.000000 -0.000296 0.000134 0.000011 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142365381571 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.09D-02 Max=7.23D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.69D-03 Max=3.74D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.01D-03 Max=1.26D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.59D-04 Max=2.65D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.59D-05 Max=6.50D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.19D-05 Max=1.70D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=5.98D-06 Max=4.73D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.18D-06 Max=1.16D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 47 RMS=3.42D-07 Max=4.56D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 29 RMS=9.55D-08 Max=5.01D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 9 RMS=2.33D-08 Max=1.43D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.17D-09 Max=3.41D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026862 -0.000021759 0.000137428 2 6 -0.000072662 -0.000030930 0.000084044 3 6 -0.000030703 0.000036720 -0.000111901 4 6 -0.000030243 0.000014374 -0.000220349 5 6 0.000063227 0.000033153 -0.000096479 6 6 -0.000118065 -0.000061959 0.000115625 7 6 0.000011605 -0.000025346 0.000161763 8 6 -0.000024370 -0.000007917 0.000160697 9 1 0.000004549 0.000013193 -0.000015979 10 1 0.000050434 0.000028057 -0.000038945 11 1 0.000011986 0.000000926 -0.000013395 12 1 -0.000012979 -0.000032962 0.000019303 13 1 -0.000002004 -0.000010966 0.000018541 14 1 -0.000002515 -0.000001079 0.000015958 15 16 0.000001771 0.000003942 0.000326661 16 8 -0.000048088 -0.000374573 -0.000328971 17 8 0.000224919 0.000437127 -0.000214001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437127 RMS 0.000129088 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 = 0.000000166 at pt 25 Maximum DWI gradient std dev = 0.118985023 at pt 190 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 = 0.39081 NET REACTION COORDINATE UP TO THIS POINT = 7.79614 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738276 0.721914 -0.074181 2 6 0 -0.810135 -0.772749 -0.100360 3 6 0 -2.124624 -1.397734 -0.014331 4 6 0 -3.235304 -0.639156 0.106129 5 6 0 -3.162227 0.819212 0.135064 6 6 0 -1.982459 1.470682 0.042420 7 6 0 0.516611 1.200222 -0.156891 8 6 0 0.394794 -1.358831 -0.184021 9 1 0 -2.160286 -2.486452 -0.039907 10 1 0 -4.226794 -1.085770 0.185043 11 1 0 -4.105098 1.358794 0.233799 12 1 0 -1.911247 2.557776 0.061106 13 1 0 0.869108 2.215837 -0.109585 14 1 0 0.642144 -2.402477 -0.181939 15 16 0 1.679033 -0.127601 -0.477815 16 8 0 3.095399 0.688985 0.190231 17 8 0 2.593577 -0.476541 0.940199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496619 0.000000 3 C 2.533466 1.458042 0.000000 4 C 2.849591 2.437607 1.350393 0.000000 5 C 2.434910 2.849930 2.452303 1.460485 0.000000 6 C 1.456790 2.535293 2.872497 2.454607 1.350869 7 C 1.345497 2.378248 3.707536 4.186808 3.710021 8 C 2.371796 1.342515 2.525426 3.712106 4.183072 9 H 3.509544 2.182508 1.089602 2.142310 3.458601 10 H 3.937597 3.442817 2.134523 1.090295 2.182833 11 H 3.440343 3.938517 3.403277 2.182808 1.090827 12 H 2.182785 3.511540 3.961980 3.460568 2.143135 13 H 2.194708 3.428059 4.693549 5.004370 4.273415 14 H 3.417454 2.184441 2.948323 4.269295 4.995299 15 S 2.593836 2.598971 4.036814 4.975278 4.970903 16 O 3.842924 4.180228 5.625379 6.469067 6.259224 17 O 3.683274 3.571521 4.901137 5.890498 5.954536 6 7 8 9 10 6 C 0.000000 7 C 2.521552 0.000000 8 C 3.702533 2.562094 0.000000 9 H 3.961983 4.557524 2.796557 0.000000 10 H 3.404824 5.276606 4.644335 2.506585 0.000000 11 H 2.134185 4.640903 5.273433 4.317769 2.448077 12 H 1.089585 2.790156 4.551673 5.051383 4.318860 13 H 2.951236 1.076089 3.606767 5.594069 6.079114 14 H 4.684040 3.604972 1.072558 2.807283 5.057168 15 S 4.028856 1.793692 1.803195 4.527285 6.019656 16 O 5.139800 2.651792 3.409822 6.144802 7.534208 17 O 5.053492 2.885987 2.622395 5.253529 6.889040 11 12 13 14 15 11 H 0.000000 12 H 2.506066 0.000000 13 H 5.059166 2.806498 0.000000 14 H 6.070940 5.584173 4.624454 0.000000 15 S 6.014312 4.515728 2.506647 2.517487 0.000000 16 O 7.231715 5.345611 2.716163 3.964102 1.766123 17 O 6.981383 5.502120 3.365225 2.962518 1.723053 16 17 16 O 0.000000 17 O 1.474018 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.8577112 0.6434643 0.5518985 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 317.8299209371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000182 -0.000025 -0.000053 Rot= 1.000000 -0.000258 0.000147 0.000014 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142311674465 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.10D-02 Max=7.18D-02 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.66D-03 Max=3.83D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=1.03D-03 Max=1.30D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.62D-04 Max=2.66D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.67D-05 Max=6.59D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.20D-05 Max=1.73D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=6.03D-06 Max=4.81D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=1.20D-06 Max=1.20D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 47 RMS=3.45D-07 Max=4.62D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 29 RMS=9.62D-08 Max=5.10D-07 NDo= 54 LinEq1: Iter= 10 NonCon= 9 RMS=2.35D-08 Max=1.44D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=5.21D-09 Max=3.31D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025653 -0.000014150 0.000068220 2 6 -0.000061309 -0.000039014 0.000051923 3 6 -0.000008446 0.000048365 -0.000043632 4 6 0.000006636 0.000007234 -0.000108764 5 6 0.000084207 0.000034369 -0.000061954 6 6 -0.000120238 -0.000061209 0.000050397 7 6 0.000015123 -0.000015484 0.000077478 8 6 -0.000028073 0.000009936 0.000082203 9 1 0.000008300 0.000014252 -0.000006602 10 1 0.000065252 0.000031713 -0.000022371 11 1 0.000014591 0.000000970 -0.000008796 12 1 -0.000014194 -0.000032298 0.000008111 13 1 -0.000001386 -0.000006931 0.000008659 14 1 -0.000002204 0.000003573 0.000009303 15 16 0.000056400 0.000021037 0.000242335 16 8 -0.000111194 -0.000210770 -0.000143864 17 8 0.000122188 0.000208408 -0.000202645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242335 RMS 0.000079690 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 = 0.000000112 at pt 45 Maximum DWI gradient std dev = 0.180900620 at pt 378 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 = 0.39095 NET REACTION COORDINATE UP TO THIS POINT = 8.18709 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000888 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851932 0.725295 -0.132945 2 6 0 -0.917747 -0.770474 -0.123544 3 6 0 -2.257884 -1.368753 0.053726 4 6 0 -3.370879 -0.628202 0.204174 5 6 0 -3.299213 0.827115 0.198980 6 6 0 -2.123729 1.462051 0.041292 7 6 0 0.243270 1.430853 -0.284524 8 6 0 0.134357 -1.546067 -0.252940 9 1 0 -2.290811 -2.459148 0.058246 10 1 0 -4.352522 -1.080598 0.335845 11 1 0 -4.233403 1.374418 0.329268 12 1 0 -2.054969 2.549475 0.039163 13 1 0 0.753062 2.340190 -0.315615 14 1 0 0.446246 -2.541661 -0.276253 15 16 0 2.110315 -0.168976 -0.595411 16 8 0 3.151110 0.759840 0.426721 17 8 0 2.705635 -0.532480 0.974593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497246 0.000000 3 C 2.529147 1.478286 0.000000 4 C 2.879358 2.479011 1.345291 0.000000 5 C 2.471786 2.885774 2.434605 1.457090 0.000000 6 C 1.480080 2.542781 2.834009 2.439483 1.345278 7 C 1.311585 2.493936 3.769347 4.188151 3.625943 8 C 2.479163 1.313473 2.418327 3.652138 4.198289 9 H 3.499658 2.184026 1.090902 2.130776 3.440379 10 H 3.966755 3.479209 2.133104 1.088862 2.183474 11 H 3.474098 3.974818 3.391694 2.184052 1.090517 12 H 2.191929 3.513092 3.923506 3.443324 2.130776 13 H 2.284132 3.536202 4.791499 5.107683 4.356046 14 H 3.518352 2.240736 2.965960 4.296811 5.059937 15 S 3.128658 3.123079 4.576244 5.558212 5.557540 16 O 4.042124 4.381809 5.824711 6.671771 6.454693 17 O 3.932547 3.793606 5.117018 6.125907 6.205504 6 7 8 9 10 6 C 0.000000 7 C 2.389522 0.000000 8 C 3.772838 2.979079 0.000000 9 H 3.924794 4.655230 2.609980 0.000000 10 H 3.394016 5.273855 4.549221 2.495619 0.000000 11 H 2.131041 4.518908 5.286354 4.306199 2.457913 12 H 1.089598 2.576430 4.653165 5.014209 4.306298 13 H 3.028933 1.042952 3.935698 5.695488 6.180063 14 H 4.768157 3.977704 1.043563 2.758656 5.053469 15 S 4.581787 2.478298 2.432710 5.004206 6.592917 16 O 5.335315 3.067843 3.857453 6.333417 7.726575 17 O 5.307727 3.391651 3.024180 5.432883 7.108166 11 12 13 14 15 11 H 0.000000 12 H 2.492087 0.000000 13 H 5.119905 2.838082 0.000000 14 H 6.132002 5.681129 4.891641 0.000000 15 S 6.593926 5.014206 2.866415 2.915582 0.000000 16 O 7.410684 5.518719 2.966345 4.325548 1.729366 17 O 7.225162 5.747768 3.705322 3.272043 1.717980 16 17 16 O 0.000000 17 O 1.472652 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4870617 0.5610374 0.4868785 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.5998815545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.009019 0.000249 0.000161 Rot= 0.999999 0.001446 -0.000274 0.000028 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.284983295888 A.U. after 21 cycles NFock= 20 Conv=0.83D-08 -V/T= 1.0089 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1879818. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 51 RMS=1.09D-02 Max=1.15D-01 NDo= 51 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.65D-03 Max=3.80D-02 NDo= 54 LinEq1: Iter= 2 NonCon= 51 RMS=8.84D-04 Max=1.00D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 51 RMS=2.28D-04 Max=3.52D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 51 RMS=7.41D-05 Max=1.18D-03 NDo= 54 LinEq1: Iter= 5 NonCon= 51 RMS=2.47D-05 Max=3.89D-04 NDo= 54 LinEq1: Iter= 6 NonCon= 51 RMS=7.03D-06 Max=9.78D-05 NDo= 54 LinEq1: Iter= 7 NonCon= 51 RMS=2.14D-06 Max=3.16D-05 NDo= 54 LinEq1: Iter= 8 NonCon= 50 RMS=5.43D-07 Max=5.57D-06 NDo= 54 LinEq1: Iter= 9 NonCon= 38 RMS=1.53D-07 Max=1.60D-06 NDo= 54 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=2.85D-07 NDo= 54 LinEq1: Iter= 11 NonCon= 0 RMS=8.86D-09 Max=5.65D-08 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141173 0.000339000 0.000008852 2 6 -0.000129920 -0.000115707 -0.000012508 3 6 -0.000144146 0.000139585 0.000027972 4 6 -0.000264816 -0.000080618 0.000041774 5 6 -0.000399880 -0.000115255 0.000062634 6 6 -0.000424388 -0.000030629 0.000060730 7 6 0.052097472 -0.045053805 -0.008761298 8 6 0.057662652 0.041243385 -0.010084865 9 1 -0.000009378 -0.000015248 0.000001914 10 1 -0.000005170 -0.000016993 0.000001139 11 1 -0.000030617 -0.000009606 0.000005764 12 1 -0.000060500 0.000017541 0.000013791 13 1 -0.000023242 -0.000124927 0.000002322 14 1 0.000008841 0.000014829 -0.000016219 15 16 -0.108705279 0.003690938 0.018261091 16 8 0.000231981 -0.000020718 0.000261088 17 8 0.000337564 0.000138229 0.000125818 ------------------------------------------------------------------- Cartesian Forces: Max 0.108705279 RMS 0.020822934 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 = 0.005652790 at pt 1 Maximum DWI gradient std dev = 2.676740245 at pt 372 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842132 0.720881 -0.133534 2 6 0 -0.914107 -0.772652 -0.123512 3 6 0 -2.253091 -1.371016 0.052342 4 6 0 -3.363686 -0.627052 0.202844 5 6 0 -3.287774 0.828520 0.197482 6 6 0 -2.110604 1.460918 0.039622 7 6 0 0.258746 1.416309 -0.283843 8 6 0 0.132281 -1.551716 -0.249838 9 1 0 -2.287682 -2.461201 0.056440 10 1 0 -4.346705 -1.076501 0.334462 11 1 0 -4.220716 1.377815 0.327691 12 1 0 -2.038870 2.548142 0.037057 13 1 0 0.752910 2.334215 -0.313899 14 1 0 0.454014 -2.542304 -0.275381 15 16 0 2.091909 -0.158376 -0.589861 16 8 0 3.144784 0.759881 0.421716 17 8 0 2.698340 -0.532824 0.970767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495300 0.000000 3 C 2.530097 1.477106 0.000000 4 C 2.878942 2.475509 1.345198 0.000000 5 C 2.470288 2.881160 2.435076 1.457560 0.000000 6 C 1.478736 2.539105 2.835545 2.440589 1.345577 7 C 1.310780 2.488542 3.767164 4.187386 3.626979 8 C 2.475420 1.310659 2.411216 3.644408 4.190751 9 H 3.500193 2.184099 1.090741 2.131507 3.441270 10 H 3.966312 3.476318 2.132967 1.088877 2.183850 11 H 3.472625 3.970108 3.391672 2.183936 1.090441 12 H 2.190928 3.509779 3.925038 3.444485 2.131337 13 H 2.275860 3.530980 4.785281 5.097303 4.342322 14 H 3.514042 2.241983 2.967783 4.297875 5.058363 15 S 3.096760 3.103377 4.556527 5.532771 5.525836 16 O 4.025584 4.372703 5.814999 6.658204 6.436831 17 O 3.914869 3.782160 5.105167 6.111198 6.187470 6 7 8 9 10 6 C 0.000000 7 C 2.391744 0.000000 8 C 3.766999 2.970912 0.000000 9 H 3.926151 4.651362 2.603304 0.000000 10 H 3.394933 5.273194 4.541866 2.496851 0.000000 11 H 2.131306 4.521177 5.278662 4.306767 2.457557 12 H 1.089590 2.581291 4.648122 5.015556 4.307271 13 H 3.014521 1.042907 3.935701 5.690199 6.169233 14 H 4.764691 3.963435 1.041840 2.762893 5.056421 15 S 4.547469 2.435932 2.428405 4.990142 6.569099 16 O 5.315689 3.042684 3.856117 6.326174 7.713774 17 O 5.288476 3.365231 3.018720 5.423563 7.094584 11 12 13 14 15 11 H 0.000000 12 H 2.492908 0.000000 13 H 5.105223 2.821874 0.000000 14 H 6.130590 5.676683 4.885823 0.000000 15 S 6.561328 4.978112 2.842901 2.909417 0.000000 16 O 7.391974 5.496918 2.956471 4.316319 1.724828 17 O 7.206762 5.727593 3.695264 3.260044 1.715672 16 17 16 O 0.000000 17 O 1.473722 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4974402 0.5654435 0.4901742 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0541296718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000488 -0.000030 -0.000043 Rot= 1.000000 0.000008 0.000009 0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.278920149095 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002376730 -0.000528260 0.000381108 2 6 -0.002646935 0.000429212 0.000362792 3 6 -0.001459921 0.000293501 0.000186127 4 6 -0.000528988 0.000076954 0.000067375 5 6 -0.000353162 -0.000025955 0.000045311 6 6 -0.001269803 0.000042409 0.000180239 7 6 0.056540836 -0.045435105 -0.009488742 8 6 0.061930369 0.040790893 -0.010635313 9 1 -0.000085761 -0.000031155 0.000007118 10 1 -0.000032913 0.000022378 0.000003323 11 1 -0.000022763 0.000001916 0.000000080 12 1 -0.000104622 0.000041952 0.000017257 13 1 0.000095804 0.000608968 0.000043369 14 1 -0.000124906 -0.000823576 0.000065241 15 16 -0.111239054 0.003773358 0.016545073 16 8 0.001065594 0.000907089 0.001232434 17 8 0.000612954 -0.000144579 0.000987206 ------------------------------------------------------------------- Cartesian Forces: Max 0.111239054 RMS 0.021534012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0083193902 Magnitude of corrector gradient = 0.0000450675 Magnitude of analytic gradient = 0.1537836046 Magnitude of difference = 0.1538266148 Angle between gradients (degrees)= 162.6183 Pt 22 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005571666 at pt 1 Maximum DWI gradient std dev = 2.211093847 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844393 0.722597 -0.133509 2 6 0 -0.914135 -0.772028 -0.123697 3 6 0 -2.253959 -1.370327 0.052712 4 6 0 -3.365801 -0.627513 0.203255 5 6 0 -3.291435 0.828061 0.197963 6 6 0 -2.114418 1.461219 0.040095 7 6 0 0.262557 1.411894 -0.285549 8 6 0 0.142618 -1.541413 -0.252597 9 1 0 -2.288199 -2.460493 0.056999 10 1 0 -4.348328 -1.078075 0.334892 11 1 0 -4.224771 1.376662 0.328213 12 1 0 -2.043720 2.548481 0.037697 13 1 0 0.752732 2.332945 -0.314755 14 1 0 0.452807 -2.537582 -0.276202 15 16 0 2.089793 -0.161444 -0.589853 16 8 0 3.146501 0.759515 0.422915 17 8 0 2.700582 -0.532665 0.971691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496283 0.000000 3 C 2.530195 1.477907 0.000000 4 C 2.879880 2.477590 1.345596 0.000000 5 C 2.471642 2.883628 2.435234 1.457482 0.000000 6 C 1.479414 2.540650 2.835010 2.440365 1.345800 7 C 1.312853 2.486024 3.766699 4.190834 3.633938 8 C 2.472673 1.313504 2.421995 3.654041 4.196443 9 H 3.500419 2.184404 1.090712 2.131298 3.441067 10 H 3.967290 3.478169 2.133406 1.088896 2.183834 11 H 3.473895 3.972582 3.392042 2.184070 1.090433 12 H 2.191244 3.511096 3.924472 3.444161 2.131272 13 H 2.275275 3.529278 4.784291 5.098525 4.345439 14 H 3.511674 2.238072 2.966015 4.296511 5.056850 15 S 3.098261 3.100596 4.554390 5.532608 5.527874 16 O 4.029666 4.374148 5.817065 6.661995 6.442230 17 O 3.919693 3.784619 5.108196 6.115594 6.193101 6 7 8 9 10 6 C 0.000000 7 C 2.399685 0.000000 8 C 3.767715 2.955925 0.000000 9 H 3.925597 4.649632 2.617141 0.000000 10 H 3.394889 5.276851 4.552848 2.496485 0.000000 11 H 2.131607 4.529245 5.284561 4.306696 2.457854 12 H 1.089561 2.591377 4.646674 5.014974 4.307140 13 H 3.017678 1.043772 3.922595 5.688806 6.170731 14 H 4.762467 3.954066 1.043612 2.762260 5.055145 15 S 4.550304 2.430387 2.410301 4.987070 6.568468 16 O 5.321298 3.040502 3.843683 6.327584 7.717315 17 O 5.294117 3.362429 3.009922 5.425967 7.098600 11 12 13 14 15 11 H 0.000000 12 H 2.492899 0.000000 13 H 5.109151 2.826805 0.000000 14 H 6.129140 5.674435 4.879905 0.000000 15 S 6.563714 4.982313 2.843481 2.902436 0.000000 16 O 7.397668 5.503380 2.958035 4.314580 1.729305 17 O 7.212497 5.733603 3.696049 3.260279 1.717349 16 17 16 O 0.000000 17 O 1.473000 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5031339 0.5647877 0.4899756 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0159741861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000136 0.000021 0.000004 Rot= 1.000000 -0.000006 -0.000003 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.275641696740 A.U. after 16 cycles NFock= 15 Conv=0.73D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000894143 -0.000312906 0.000126796 2 6 -0.000954927 0.000430355 0.000114891 3 6 -0.000206881 0.000181359 0.000023108 4 6 0.000088217 -0.000068421 -0.000009657 5 6 0.000068496 0.000007478 -0.000008152 6 6 -0.000247636 -0.000107150 0.000031808 7 6 0.054167297 -0.045695110 -0.009031989 8 6 0.059026582 0.041094074 -0.010193553 9 1 0.000001374 -0.000025200 -0.000001068 10 1 0.000020151 -0.000004585 -0.000002469 11 1 0.000013042 0.000000574 -0.000001737 12 1 -0.000014944 0.000022065 0.000005406 13 1 0.000106993 0.000249533 -0.000000072 14 1 0.000101078 -0.000357300 -0.000007991 15 16 -0.111487190 0.004535387 0.018681808 16 8 0.000115891 0.000146686 0.000083262 17 8 0.000096600 -0.000096840 0.000189611 ------------------------------------------------------------------- Cartesian Forces: Max 0.111487190 RMS 0.021320137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0029192600 Magnitude of corrector gradient = 0.0168029554 Magnitude of analytic gradient = 0.1522562295 Magnitude of difference = 0.1469666090 Angle between gradients (degrees)= 68.6223 Pt 22 Step number 3 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005298476 at pt 1 Maximum DWI gradient std dev = 1.778124690 at pt 100 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849029 0.725372 -0.133241 2 6 0 -0.915492 -0.771630 -0.123767 3 6 0 -2.256992 -1.369233 0.053514 4 6 0 -3.370370 -0.627997 0.204051 5 6 0 -3.298108 0.827335 0.198841 6 6 0 -2.121698 1.461929 0.041051 7 6 0 0.263926 1.410624 -0.287615 8 6 0 0.154392 -1.530288 -0.256167 9 1 0 -2.290890 -2.459421 0.058048 10 1 0 -4.352243 -1.080045 0.335694 11 1 0 -4.232094 1.374913 0.329106 12 1 0 -2.052896 2.549276 0.038917 13 1 0 0.751480 2.334506 -0.315304 14 1 0 0.446319 -2.535206 -0.276234 15 16 0 2.092286 -0.166882 -0.591870 16 8 0 3.150169 0.759602 0.426130 17 8 0 2.704688 -0.532234 0.973797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498506 0.000000 3 C 2.530732 1.479250 0.000000 4 C 2.881412 2.480831 1.345995 0.000000 5 C 2.473593 2.887494 2.435149 1.457134 0.000000 6 C 1.480736 2.543793 2.834420 2.439988 1.345938 7 C 1.316082 2.485981 3.768156 4.195929 3.642109 8 C 2.471835 1.318235 2.436516 3.667407 4.205374 9 H 3.501208 2.184815 1.090724 2.130893 3.440504 10 H 3.968871 3.481018 2.133855 1.088923 2.183581 11 H 3.475744 3.976504 3.392244 2.184000 1.090477 12 H 2.192159 3.514053 3.923847 3.443555 2.131012 13 H 2.276859 3.530377 4.785876 5.102529 4.351446 14 H 3.511373 2.233378 2.962451 4.293627 5.055009 15 S 3.107699 3.103477 4.558331 5.539560 5.538054 16 O 4.038274 4.379116 5.823072 6.670246 6.452637 17 O 3.928869 3.790470 5.115247 6.124378 6.203430 6 7 8 9 10 6 C 0.000000 7 C 2.408704 0.000000 8 C 3.771245 2.943119 0.000000 9 H 3.925035 4.650142 2.634659 0.000000 10 H 3.394670 5.282137 4.567579 2.495785 0.000000 11 H 2.131740 4.538261 5.293769 4.306258 2.457906 12 H 1.089523 2.602080 4.647799 5.014384 4.306628 13 H 3.023827 1.045004 3.911092 5.690092 6.175026 14 H 4.761562 3.950059 1.046654 2.758588 5.051550 15 S 4.561938 2.433926 2.393116 4.989024 6.574664 16 O 5.332366 3.043626 3.831945 6.332671 7.725197 17 O 5.304781 3.364992 3.002155 5.432168 7.106867 11 12 13 14 15 11 H 0.000000 12 H 2.492436 0.000000 13 H 5.115867 2.834806 0.000000 14 H 6.127236 5.674271 4.879420 0.000000 15 S 6.574428 4.995793 2.851524 2.901343 0.000000 16 O 7.408497 5.515864 2.963740 4.319708 1.736034 17 O 7.223004 5.744938 3.700675 3.267217 1.720415 16 17 16 O 0.000000 17 O 1.472152 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5050341 0.5628778 0.4888299 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.8248832327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000334 0.000024 0.000035 Rot= 1.000000 -0.000005 -0.000005 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273868739407 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001853229 0.000093671 -0.000344783 2 6 0.002380768 0.000356441 -0.000375470 3 6 0.001775859 0.000036945 -0.000225149 4 6 0.000793301 -0.000309492 -0.000096558 5 6 0.000450631 0.000128530 -0.000053751 6 6 0.001351047 -0.000407143 -0.000188853 7 6 0.049664698 -0.046354038 -0.008254318 8 6 0.053627525 0.041780418 -0.009438688 9 1 0.000109362 -0.000009511 -0.000009825 10 1 0.000081521 -0.000048805 -0.000010043 11 1 0.000046812 0.000004162 -0.000002151 12 1 0.000114135 -0.000018135 -0.000010784 13 1 0.000113680 -0.000500510 -0.000077432 14 1 0.000501060 0.000722334 -0.000141684 15 16 -0.110939072 0.005497908 0.022032760 16 8 -0.001313516 -0.001189397 -0.001527882 17 8 -0.000611041 0.000216621 -0.001275390 ------------------------------------------------------------------- Cartesian Forces: Max 0.110939072 RMS 0.020883182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000530075 Magnitude of corrector gradient = 0.0185008251 Magnitude of analytic gradient = 0.1491357502 Magnitude of difference = 0.1321883822 Angle between gradients (degrees)= 22.1785 Pt 22 Step number 4 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005687282 at pt 6 Maximum DWI gradient std dev = 1.666347839 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841769 0.720348 -0.133519 2 6 0 -0.914337 -0.772609 -0.123440 3 6 0 -2.252737 -1.371172 0.052228 4 6 0 -3.362892 -0.626961 0.202710 5 6 0 -3.286629 0.828610 0.197330 6 6 0 -2.109554 1.460838 0.039477 7 6 0 0.257404 1.418151 -0.283302 8 6 0 0.129176 -1.555010 -0.249013 9 1 0 -2.287213 -2.461390 0.056269 10 1 0 -4.346008 -1.076158 0.334334 11 1 0 -4.219482 1.378063 0.327538 12 1 0 -2.037478 2.548059 0.036865 13 1 0 0.753166 2.335161 -0.313745 14 1 0 0.454693 -2.544218 -0.275238 15 16 0 2.092705 -0.157571 -0.589837 16 8 0 3.144261 0.759963 0.421226 17 8 0 2.697691 -0.532976 0.970550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494754 0.000000 3 C 2.529780 1.476635 0.000000 4 C 2.878255 2.474471 1.344967 0.000000 5 C 2.469519 2.880029 2.434959 1.457577 0.000000 6 C 1.478354 2.538380 2.835656 2.440575 1.345413 7 C 1.310551 2.489571 3.767454 4.186314 3.624739 8 C 2.476555 1.310282 2.407915 3.641410 4.189104 9 H 3.499826 2.183818 1.090770 2.131586 3.441341 10 H 3.965604 3.475351 2.132698 1.088862 2.183848 11 H 3.471902 3.968974 3.391485 2.183907 1.090443 12 H 2.190725 3.509128 3.925167 3.444558 2.131345 13 H 2.276823 3.532000 4.786052 5.097335 4.341756 14 H 3.515437 2.244078 2.968746 4.298635 5.059326 15 S 3.096790 3.104530 4.557186 5.532811 5.525344 16 O 4.024643 4.372374 5.814248 6.656902 6.435153 17 O 3.913767 3.781665 5.104178 6.109753 6.185780 6 7 8 9 10 6 C 0.000000 7 C 2.389246 0.000000 8 C 3.767025 2.976122 0.000000 9 H 3.926285 4.652012 2.598780 0.000000 10 H 3.394851 5.272044 4.538377 2.496963 0.000000 11 H 2.131109 4.518543 5.276945 4.306814 2.457490 12 H 1.089610 2.577922 4.648794 5.015707 4.307290 13 H 3.014030 1.042888 3.940429 5.691021 6.169172 14 H 4.766014 3.967286 1.041721 2.763115 5.057026 15 S 4.546897 2.438277 2.434018 4.990863 6.569241 16 O 5.314088 3.043603 3.859929 6.325442 7.712524 17 O 5.286946 3.366607 3.021449 5.422542 7.093203 11 12 13 14 15 11 H 0.000000 12 H 2.492894 0.000000 13 H 5.104362 2.820629 0.000000 14 H 6.131520 5.677994 4.888652 0.000000 15 S 6.560751 4.977108 2.843291 2.911725 0.000000 16 O 7.390232 5.495038 2.956141 4.316996 1.723335 17 O 7.205055 5.725939 3.695511 3.260081 1.715151 16 17 16 O 0.000000 17 O 1.474066 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4954161 0.5656319 0.4902138 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0607532539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000520 -0.000052 -0.000043 Rot= 1.000000 0.000012 0.000008 0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.280035689909 A.U. after 17 cycles NFock= 16 Conv=0.99D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002237338 -0.000239569 0.000383048 2 6 -0.002497721 -0.000021168 0.000357111 3 6 -0.001815727 0.000206327 0.000231147 4 6 -0.000874330 0.000175105 0.000112132 5 6 -0.000621370 -0.000070501 0.000080340 6 6 -0.001547464 0.000186840 0.000220470 7 6 0.056871374 -0.045562372 -0.009573943 8 6 0.062405280 0.040907211 -0.010715676 9 1 -0.000129815 -0.000033317 0.000011241 10 1 -0.000064466 0.000033773 0.000007151 11 1 -0.000043925 -0.000001804 0.000001933 12 1 -0.000141471 0.000050985 0.000021691 13 1 0.000004033 0.000583961 0.000067707 14 1 -0.000299271 -0.000742257 0.000099890 15 16 -0.111173034 0.003522563 0.015833305 16 8 0.001375551 0.001108884 0.001641411 17 8 0.000789694 -0.000104661 0.001221042 ------------------------------------------------------------------- Cartesian Forces: Max 0.111173034 RMS 0.021572846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0090072177 Magnitude of corrector gradient = 0.0073110055 Magnitude of analytic gradient = 0.1540609364 Magnitude of difference = 0.1586397155 Angle between gradients (degrees)= 127.7245 Pt 22 Step number 5 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005650344 at pt 1 Maximum DWI gradient std dev = 2.780850589 at pt 186 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843940 0.722327 -0.133519 2 6 0 -0.914071 -0.772203 -0.123670 3 6 0 -2.253856 -1.370453 0.052655 4 6 0 -3.365512 -0.627419 0.203193 5 6 0 -3.290858 0.828151 0.197887 6 6 0 -2.113778 1.461171 0.040019 7 6 0 0.262231 1.412273 -0.285321 8 6 0 0.141198 -1.542861 -0.252191 9 1 0 -2.288218 -2.460613 0.056911 10 1 0 -4.348134 -1.077776 0.334823 11 1 0 -4.224122 1.376880 0.328126 12 1 0 -2.042922 2.548423 0.037593 13 1 0 0.752678 2.332991 -0.314580 14 1 0 0.452856 -2.538212 -0.276026 15 16 0 2.089921 -0.160908 -0.589840 16 8 0 3.146231 0.759585 0.422765 17 8 0 2.700213 -0.532662 0.971529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496207 0.000000 3 C 2.530267 1.477842 0.000000 4 C 2.879846 2.477370 1.345562 0.000000 5 C 2.471525 2.883339 2.435225 1.457493 0.000000 6 C 1.479355 2.540481 2.835114 2.440425 1.345791 7 C 1.312510 2.486312 3.766760 4.190406 3.633060 8 C 2.472986 1.313021 2.420525 3.652728 4.195626 9 H 3.500473 2.184403 1.090710 2.131328 3.441094 10 H 3.967252 3.477984 2.133372 1.088896 2.183836 11 H 3.473785 3.972293 3.392001 2.184041 1.090435 12 H 2.191224 3.510964 3.924578 3.444219 2.131285 13 H 2.275128 3.529409 4.784308 5.098196 4.344807 14 H 3.511852 2.238413 2.966140 4.296593 5.056915 15 S 3.097721 3.100801 4.554580 5.532475 5.527344 16 O 4.028934 4.373903 5.816785 6.661441 6.441381 17 O 3.918820 3.784163 5.107742 6.114927 6.192194 6 7 8 9 10 6 C 0.000000 7 C 2.398677 0.000000 8 C 3.767560 2.957797 0.000000 9 H 3.925698 4.649855 2.615315 0.000000 10 H 3.394924 5.276398 4.551372 2.496543 0.000000 11 H 2.131587 4.528237 5.283718 4.306697 2.457796 12 H 1.089562 2.590143 4.646823 5.015076 4.307165 13 H 3.017015 1.043608 3.924287 5.688910 6.170359 14 H 4.762621 3.955092 1.043274 2.762310 5.055246 15 S 4.549610 2.430655 2.412742 4.987487 6.568424 16 O 5.320377 3.040534 3.845394 6.327461 7.716809 17 O 5.293164 3.362469 3.011072 5.425676 7.098009 11 12 13 14 15 11 H 0.000000 12 H 2.492901 0.000000 13 H 5.108401 2.825919 0.000000 14 H 6.129198 5.674603 4.880573 0.000000 15 S 6.563124 4.981420 2.843153 2.903451 0.000000 16 O 7.396764 5.502328 2.957766 4.314863 1.728719 17 O 7.211569 5.732596 3.695799 3.260251 1.717128 16 17 16 O 0.000000 17 O 1.473084 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5024533 0.5649074 0.4900275 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0244186358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000168 0.000025 0.000008 Rot= 1.000000 -0.000007 -0.000003 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.276014179350 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001212482 -0.000418889 0.000176187 2 6 -0.001316700 0.000523077 0.000164977 3 6 -0.000381007 0.000223131 0.000046378 4 6 0.000034178 -0.000059868 -0.000003348 5 6 0.000038867 0.000013582 -0.000004674 6 6 -0.000389619 -0.000110170 0.000052729 7 6 0.054569507 -0.045640319 -0.009106234 8 6 0.059502017 0.041030915 -0.010265616 9 1 -0.000007197 -0.000026146 -0.000000236 10 1 0.000015855 -0.000001460 -0.000002130 11 1 0.000010422 0.000001917 -0.000001805 12 1 -0.000024685 0.000024312 0.000006788 13 1 0.000126838 0.000328503 0.000003109 14 1 0.000095049 -0.000470412 -0.000001026 15 16 -0.111461260 0.004439565 0.018413407 16 8 0.000238574 0.000252592 0.000227677 17 8 0.000161642 -0.000110330 0.000293819 ------------------------------------------------------------------- Cartesian Forces: Max 0.111461260 RMS 0.021356137 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0036507005 Magnitude of corrector gradient = 0.0001635234 Magnitude of analytic gradient = 0.1525133220 Magnitude of difference = 0.1526734155 Angle between gradients (degrees)= 168.2379 Pt 22 Step number 6 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005308998 at pt 1 Maximum DWI gradient std dev = 1.845191807 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848624 0.725318 -0.133377 2 6 0 -0.914747 -0.770973 -0.123920 3 6 0 -2.255800 -1.369182 0.053367 4 6 0 -3.369487 -0.628262 0.203954 5 6 0 -3.297612 0.827283 0.198778 6 6 0 -2.121061 1.461760 0.040936 7 6 0 0.262802 1.410587 -0.287368 8 6 0 0.153220 -1.529772 -0.256015 9 1 0 -2.289417 -2.459372 0.057942 10 1 0 -4.351231 -1.080579 0.335621 11 1 0 -4.231634 1.374723 0.329092 12 1 0 -2.052112 2.549114 0.038810 13 1 0 0.752593 2.332747 -0.315988 14 1 0 0.450049 -2.532426 -0.277257 15 16 0 2.091680 -0.166803 -0.591023 16 8 0 3.149560 0.759111 0.425188 17 8 0 2.704412 -0.532395 0.973411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497781 0.000000 3 C 2.530207 1.479091 0.000000 4 C 2.881098 2.480649 1.346082 0.000000 5 C 2.473513 2.887318 2.435359 1.457328 0.000000 6 C 1.480483 2.543122 2.834174 2.439946 1.346012 7 C 1.314753 2.484460 3.766507 4.194262 3.640485 8 C 2.470660 1.316730 2.434109 3.665209 4.203664 9 H 3.500677 2.184831 1.090718 2.130923 3.440697 10 H 3.968562 3.480871 2.133962 1.088921 2.183753 11 H 3.475682 3.976302 3.392486 2.184241 1.090445 12 H 2.191863 3.513268 3.923613 3.443613 2.131094 13 H 2.276196 3.528454 4.784467 5.101907 4.351501 14 H 3.510007 2.233584 2.963793 4.294911 5.055612 15 S 3.106558 3.101904 4.556483 5.537985 5.536827 16 O 4.037154 4.377358 5.821151 6.668712 6.451506 17 O 3.928216 3.789375 5.113746 6.123194 6.202667 6 7 8 9 10 6 C 0.000000 7 C 2.406908 0.000000 8 C 3.769589 2.942568 0.000000 9 H 3.924782 4.648618 2.632338 0.000000 10 H 3.394700 5.280467 4.565292 2.495847 0.000000 11 H 2.131931 4.536658 5.292012 4.306509 2.458222 12 H 1.089540 2.600281 4.646259 5.014141 4.306822 13 H 3.023888 1.044554 3.909206 5.688414 6.174497 14 H 4.760817 3.947470 1.045884 2.760864 5.053293 15 S 4.560567 2.434165 2.393228 4.987088 6.573033 16 O 5.331117 3.043933 3.831589 6.330559 7.723623 17 O 5.303900 3.365443 3.002470 5.430438 7.105588 11 12 13 14 15 11 H 0.000000 12 H 2.492744 0.000000 13 H 5.116293 2.835324 0.000000 14 H 6.127939 5.672985 4.874725 0.000000 15 S 6.573219 4.994387 2.848955 2.896476 0.000000 16 O 7.407445 5.514598 2.961608 4.314511 1.734679 17 O 7.222256 5.744014 3.698809 3.262889 1.719463 16 17 16 O 0.000000 17 O 1.471969 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5066476 0.5631830 0.4890658 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.8820969249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000260 0.000032 0.000013 Rot= 1.000000 -0.000013 -0.000006 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273872047252 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649179 -0.000151486 -0.000153383 2 6 0.000977461 0.000593140 -0.000182011 3 6 0.001254106 0.000104859 -0.000169501 4 6 0.000854962 -0.000268274 -0.000104169 5 6 0.000557008 0.000034118 -0.000068579 6 6 0.000878926 -0.000324354 -0.000132083 7 6 0.051234836 -0.045623851 -0.008471212 8 6 0.055414854 0.041068036 -0.009644910 9 1 0.000109296 -0.000012781 -0.000011116 10 1 0.000089990 -0.000041375 -0.000009871 11 1 0.000056651 -0.000002554 -0.000003759 12 1 0.000087921 -0.000008361 -0.000007647 13 1 0.000113550 -0.000219175 -0.000055445 14 1 0.000387942 0.000329992 -0.000101943 15 16 -0.111233159 0.005303467 0.021104237 16 8 -0.000953957 -0.000720473 -0.001248783 17 8 -0.000479566 -0.000060928 -0.000739826 ------------------------------------------------------------------- Cartesian Forces: Max 0.111233159 RMS 0.020997028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000143706 Magnitude of corrector gradient = 0.0061768795 Magnitude of analytic gradient = 0.1499487692 Magnitude of difference = 0.1459262348 Angle between gradients (degrees)= 48.4643 Pt 22 Step number 7 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005699823 at pt 7 Maximum DWI gradient std dev = 1.673332012 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841658 0.720272 -0.133479 2 6 0 -0.914525 -0.772994 -0.123375 3 6 0 -2.253190 -1.371244 0.052268 4 6 0 -3.363187 -0.626804 0.202730 5 6 0 -3.286631 0.828687 0.197329 6 6 0 -2.109530 1.460879 0.039493 7 6 0 0.258260 1.417689 -0.283407 8 6 0 0.129632 -1.555270 -0.249015 9 1 0 -2.287894 -2.461452 0.056284 10 1 0 -4.346402 -1.075797 0.334339 11 1 0 -4.219432 1.378260 0.327509 12 1 0 -2.037464 2.548092 0.036866 13 1 0 0.752671 2.335614 -0.313397 14 1 0 0.453211 -2.545295 -0.274760 15 16 0 2.092559 -0.157358 -0.590096 16 8 0 3.144401 0.760177 0.421577 17 8 0 2.697656 -0.532875 0.970612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495078 0.000000 3 C 2.530092 1.476746 0.000000 4 C 2.878500 2.474603 1.344962 0.000000 5 C 2.469632 2.880125 2.434901 1.457513 0.000000 6 C 1.478485 2.538652 2.835794 2.440640 1.345416 7 C 1.310987 2.490005 3.768051 4.187022 3.625504 8 C 2.476862 1.310727 2.408834 3.642239 4.189670 9 H 3.500140 2.183875 1.090767 2.131580 3.441276 10 H 3.965848 3.475482 2.132696 1.088865 2.183792 11 H 3.472005 3.969081 3.391407 2.183806 1.090456 12 H 2.190866 3.509456 3.925299 3.444564 2.131319 13 H 2.276748 3.532576 4.786409 5.097312 4.341386 14 H 3.515761 2.243807 2.968156 4.298080 5.058957 15 S 3.096508 3.104737 4.557596 5.533002 5.525216 16 O 4.024716 4.372924 5.814923 6.657350 6.435305 17 O 3.913584 3.781840 5.104615 6.110015 6.185750 6 7 8 9 10 6 C 0.000000 7 C 2.390096 0.000000 8 C 3.767525 2.975939 0.000000 9 H 3.926420 4.652529 2.599771 0.000000 10 H 3.394887 5.272760 4.539282 2.496960 0.000000 11 H 2.131071 4.519347 5.277531 4.306714 2.457349 12 H 1.089602 2.578901 4.649259 5.015837 4.307233 13 H 3.013617 1.043038 3.940977 5.691532 6.169103 14 H 4.766113 3.967786 1.041881 2.762296 5.056354 15 S 4.546716 2.437106 2.433839 4.991495 6.569500 16 O 5.314204 3.042882 3.860028 6.326307 7.713011 17 O 5.286878 3.365697 3.021180 5.423201 7.093544 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 H 5.103832 2.820050 0.000000 14 H 6.131118 5.678307 4.890239 0.000000 15 S 6.560591 4.976910 2.843725 2.913613 0.000000 16 O 7.390325 5.495121 2.956782 4.318974 1.723869 17 O 7.205007 5.725871 3.695926 3.261644 1.715507 16 17 16 O 0.000000 17 O 1.474111 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4950642 0.5655889 0.4901837 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0469200080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000397 -0.000059 -0.000012 Rot= 1.000000 0.000023 0.000010 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279837217723 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001930772 -0.000231343 0.000330673 2 6 -0.002132184 -0.000023403 0.000305992 3 6 -0.001623168 0.000213611 0.000211246 4 6 -0.000857038 0.000150694 0.000109300 5 6 -0.000624217 -0.000024935 0.000080709 6 6 -0.001370726 0.000127154 0.000199798 7 6 0.056401932 -0.045819739 -0.009511232 8 6 0.061842808 0.041171153 -0.010654027 9 1 -0.000124294 -0.000030436 0.000011253 10 1 -0.000063463 0.000030601 0.000006472 11 1 -0.000043781 0.000002272 0.000001990 12 1 -0.000127089 0.000045416 0.000020061 13 1 0.000021186 0.000505612 0.000056908 14 1 -0.000236923 -0.000660411 0.000082728 15 16 -0.111091011 0.003620180 0.016214981 16 8 0.001228404 0.000937878 0.001515719 17 8 0.000730335 -0.000014305 0.001017429 ------------------------------------------------------------------- Cartesian Forces: Max 0.111091011 RMS 0.021531032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0086620532 Magnitude of corrector gradient = 0.0069627053 Magnitude of analytic gradient = 0.1537623206 Magnitude of difference = 0.1581032450 Angle between gradients (degrees)= 127.5615 Pt 22 Step number 8 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005651018 at pt 1 Maximum DWI gradient std dev = 2.833339153 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843975 0.722353 -0.133528 2 6 0 -0.914030 -0.772112 -0.123685 3 6 0 -2.253752 -1.370435 0.052646 4 6 0 -3.365446 -0.627458 0.203189 5 6 0 -3.290866 0.828129 0.197889 6 6 0 -2.113796 1.461164 0.040017 7 6 0 0.262112 1.412319 -0.285312 8 6 0 0.141200 -1.542725 -0.252211 9 1 0 -2.288056 -2.460598 0.056909 10 1 0 -4.348043 -1.077866 0.334823 11 1 0 -4.224144 1.376828 0.328135 12 1 0 -2.042942 2.548419 0.037595 13 1 0 0.752782 2.332894 -0.314661 14 1 0 0.453180 -2.537952 -0.276137 15 16 0 2.089894 -0.160965 -0.589771 16 8 0 3.146204 0.759535 0.422685 17 8 0 2.700228 -0.532688 0.971520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496138 0.000000 3 C 2.530196 1.477815 0.000000 4 C 2.879788 2.477339 1.345563 0.000000 5 C 2.471498 2.883319 2.435238 1.457506 0.000000 6 C 1.479326 2.540425 2.835084 2.440408 1.345790 7 C 1.312449 2.486197 3.766631 4.190286 3.632963 8 C 2.472900 1.312964 2.420417 3.652625 4.195547 9 H 3.500402 2.184387 1.090711 2.131330 3.441108 10 H 3.967194 3.477953 2.133371 1.088895 2.183848 11 H 3.473760 3.972271 3.392018 2.184063 1.090432 12 H 2.191191 3.510894 3.924548 3.444216 2.131292 13 H 2.275145 3.529277 4.784225 5.098200 4.344895 14 H 3.511772 2.238459 2.966257 4.296702 5.056984 15 S 3.097741 3.100693 4.554425 5.532372 5.527323 16 O 4.028931 4.373781 5.816634 6.661344 6.441359 17 O 3.918881 3.784132 5.107648 6.114876 6.192216 6 7 8 9 10 6 C 0.000000 7 C 2.398576 0.000000 8 C 3.767460 2.957702 0.000000 9 H 3.925668 4.649727 2.615211 0.000000 10 H 3.394914 5.276279 4.551264 2.496543 0.000000 11 H 2.131594 4.528142 5.283637 4.306720 2.457828 12 H 1.089563 2.590032 4.646711 5.015047 4.307177 13 H 3.017114 1.043588 3.924073 5.688789 6.170375 14 H 4.762589 3.954900 1.043255 2.762477 5.055380 15 S 4.549610 2.430783 2.412595 4.987279 6.568304 16 O 5.320368 3.040620 3.845248 6.327261 7.716702 17 O 5.293200 3.362601 3.011032 5.425525 7.097938 11 12 13 14 15 11 H 0.000000 12 H 2.492926 0.000000 13 H 5.108526 2.826058 0.000000 14 H 6.129275 5.674524 4.880203 0.000000 15 S 6.563112 4.981434 2.843042 2.902975 0.000000 16 O 7.396757 5.502330 2.957635 4.314412 1.728635 17 O 7.211596 5.732634 3.695722 3.259901 1.717065 16 17 16 O 0.000000 17 O 1.473077 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5025914 0.5649199 0.4900387 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0277962397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000130 0.000028 -0.000003 Rot= 1.000000 -0.000012 -0.000004 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.276012112934 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001248852 -0.000409531 0.000183328 2 6 -0.001362305 0.000510374 0.000171822 3 6 -0.000410980 0.000217186 0.000049123 4 6 0.000030254 -0.000054705 -0.000002684 5 6 0.000038774 0.000003974 -0.000004652 6 6 -0.000416977 -0.000096027 0.000055655 7 6 0.054641485 -0.045599788 -0.009114908 8 6 0.059589038 0.040992152 -0.010273904 9 1 -0.000008363 -0.000026799 -0.000000245 10 1 0.000015500 -0.000000831 -0.000001961 11 1 0.000010202 0.000000962 -0.000001779 12 1 -0.000027365 0.000025487 0.000007058 13 1 0.000121583 0.000340597 0.000005410 14 1 0.000081236 -0.000483645 0.000002451 15 16 -0.111485548 0.004426395 0.018349095 16 8 0.000261766 0.000280028 0.000247093 17 8 0.000170554 -0.000125829 0.000329097 ------------------------------------------------------------------- Cartesian Forces: Max 0.111485548 RMS 0.021362988 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0036292877 Magnitude of corrector gradient = 0.0019079792 Magnitude of analytic gradient = 0.1525622464 Magnitude of difference = 0.1506995849 Angle between gradients (degrees)= 12.4347 Pt 22 Step number 9 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005308472 at pt 1 Maximum DWI gradient std dev = 1.847110627 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848515 0.725210 -0.133357 2 6 0 -0.914848 -0.771201 -0.123880 3 6 0 -2.256085 -1.369207 0.053393 4 6 0 -3.369697 -0.628154 0.203967 5 6 0 -3.297612 0.827366 0.198777 6 6 0 -2.120991 1.461747 0.040943 7 6 0 0.263110 1.410333 -0.287403 8 6 0 0.153176 -1.530054 -0.255969 9 1 0 -2.289879 -2.459390 0.057954 10 1 0 -4.351510 -1.080328 0.335617 11 1 0 -4.231582 1.374910 0.329068 12 1 0 -2.052012 2.549096 0.038803 13 1 0 0.752430 2.332795 -0.315808 14 1 0 0.449402 -2.532934 -0.277012 15 16 0 2.091767 -0.166642 -0.591192 16 8 0 3.149632 0.759235 0.425422 17 8 0 2.704373 -0.532298 0.973400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497911 0.000000 3 C 2.530358 1.479173 0.000000 4 C 2.881274 2.480773 1.346093 0.000000 5 C 2.473626 2.887402 2.435334 1.457313 0.000000 6 C 1.480561 2.543227 2.834203 2.439985 1.346026 7 C 1.314851 2.484635 3.766740 4.194539 3.640736 8 C 2.470756 1.316807 2.434362 3.665461 4.203827 9 H 3.500830 2.184893 1.090716 2.130905 3.440658 10 H 3.968737 3.480997 2.133988 1.088921 2.183741 11 H 3.475786 3.976391 3.392457 2.184207 1.090450 12 H 2.191940 3.513400 3.923641 3.443616 2.131071 13 H 2.276102 3.528660 4.784588 5.101893 4.351316 14 H 3.510090 2.233457 2.963628 4.294770 5.055503 15 S 3.106489 3.102194 4.556914 5.538309 5.536922 16 O 4.037149 4.377666 5.821550 6.668999 6.451586 17 O 3.928009 3.789441 5.113998 6.123361 6.202625 6 7 8 9 10 6 C 0.000000 7 C 2.407155 0.000000 8 C 3.769730 2.942608 0.000000 9 H 3.924809 4.648847 2.632629 0.000000 10 H 3.394730 5.280744 4.565569 2.495843 0.000000 11 H 2.131936 4.536910 5.292182 4.306458 2.458174 12 H 1.089537 2.600573 4.646419 5.014168 4.306798 13 H 3.023664 1.044594 3.909512 5.688618 6.174460 14 H 4.760829 3.947679 1.045926 2.760665 5.053131 15 S 4.560546 2.433747 2.393616 4.987675 6.573402 16 O 5.331118 3.043692 3.831955 6.331103 7.723936 17 O 5.303756 3.364997 3.002577 5.430864 7.105814 11 12 13 14 15 11 H 0.000000 12 H 2.492688 0.000000 13 H 5.116032 2.835036 0.000000 14 H 6.127822 5.673080 4.875310 0.000000 15 S 6.573280 4.994300 2.849008 2.897483 0.000000 16 O 7.407474 5.514543 2.961772 4.315441 1.734887 17 O 7.222194 5.743837 3.698770 3.263582 1.719575 16 17 16 O 0.000000 17 O 1.471935 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5064508 0.5631467 0.4890393 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.8754618847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000281 0.000029 0.000020 Rot= 1.000000 -0.000009 -0.000005 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273873792483 A.U. after 16 cycles NFock= 15 Conv=0.68D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000674687 -0.000183662 -0.000162792 2 6 0.001011361 0.000639344 -0.000189706 3 6 0.001312718 0.000123939 -0.000174580 4 6 0.000883899 -0.000274454 -0.000108333 5 6 0.000574599 0.000048031 -0.000070953 6 6 0.000930495 -0.000356056 -0.000137638 7 6 0.051125561 -0.045672832 -0.008457759 8 6 0.055270905 0.041098637 -0.009632392 9 1 0.000115321 -0.000011225 -0.000011309 10 1 0.000092988 -0.000043359 -0.000010439 11 1 0.000059008 -0.000000335 -0.000003964 12 1 0.000095324 -0.000011059 -0.000008236 13 1 0.000125707 -0.000238755 -0.000061173 14 1 0.000418279 0.000357397 -0.000110170 15 16 -0.111189290 0.005336109 0.021241440 16 8 -0.000999145 -0.000756999 -0.001304865 17 8 -0.000502416 -0.000054721 -0.000797129 ------------------------------------------------------------------- Cartesian Forces: Max 0.111189290 RMS 0.020986182 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000172055 Magnitude of corrector gradient = 0.0065396079 Magnitude of analytic gradient = 0.1498713178 Magnitude of difference = 0.1455893076 Angle between gradients (degrees)= 48.1453 Pt 22 Step number 10 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005703604 at pt 7 Maximum DWI gradient std dev = 1.677255130 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841690 0.720324 -0.133490 2 6 0 -0.914465 -0.772888 -0.123395 3 6 0 -2.253035 -1.371242 0.052251 4 6 0 -3.363059 -0.626858 0.202720 5 6 0 -3.286601 0.828644 0.197326 6 6 0 -2.109539 1.460890 0.039485 7 6 0 0.258174 1.417781 -0.283391 8 6 0 0.129691 -1.555133 -0.249035 9 1 0 -2.287654 -2.461452 0.056273 10 1 0 -4.346244 -1.075914 0.334338 11 1 0 -4.219428 1.378165 0.327518 12 1 0 -2.037487 2.548104 0.036864 13 1 0 0.752728 2.335616 -0.313474 14 1 0 0.453504 -2.545079 -0.274867 15 16 0 2.092444 -0.157415 -0.589998 16 8 0 3.144350 0.760116 0.421445 17 8 0 2.697658 -0.532928 0.970615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495018 0.000000 3 C 2.530028 1.476701 0.000000 4 C 2.878409 2.474528 1.344954 0.000000 5 C 2.469567 2.880069 2.434914 1.457519 0.000000 6 C 1.478445 2.538601 2.835793 2.440624 1.345408 7 C 1.310961 2.489922 3.767953 4.186906 3.625411 8 C 2.476820 1.310708 2.408728 3.642126 4.189592 9 H 3.500074 2.183844 1.090767 2.131591 3.441297 10 H 3.965758 3.475407 2.132679 1.088866 2.183794 11 H 3.471944 3.969021 3.391417 2.183817 1.090454 12 H 2.190829 3.509395 3.925299 3.444566 2.131332 13 H 2.276781 3.532486 4.786351 5.097294 4.341435 14 H 3.515732 2.243868 2.968207 4.298117 5.058988 15 S 3.096445 3.104517 4.557307 5.532747 5.525063 16 O 4.024681 4.372749 5.814701 6.657170 6.435220 17 O 3.913653 3.781782 5.104461 6.109892 6.185727 6 7 8 9 10 6 C 0.000000 7 C 2.390015 0.000000 8 C 3.767464 2.975887 0.000000 9 H 3.926420 4.652425 2.599651 0.000000 10 H 3.394873 5.272644 4.539160 2.496964 0.000000 11 H 2.131065 4.519259 5.277451 4.306737 2.457363 12 H 1.089603 2.578809 4.649189 5.015837 4.307245 13 H 3.013685 1.043029 3.940844 5.691440 6.169094 14 H 4.766108 3.967680 1.041881 2.762353 5.056398 15 S 4.546627 2.437170 2.433571 4.991143 6.569227 16 O 5.314163 3.042915 3.859804 6.326019 7.712820 17 O 5.286914 3.365840 3.021076 5.422966 7.093394 11 12 13 14 15 11 H 0.000000 12 H 2.492810 0.000000 13 H 5.103912 2.820140 0.000000 14 H 6.131150 5.678268 4.890011 0.000000 15 S 6.560455 4.976859 2.843678 2.913138 0.000000 16 O 7.390266 5.495111 2.956714 4.318543 1.723771 17 O 7.204994 5.725929 3.695968 3.261319 1.715461 16 17 16 O 0.000000 17 O 1.474139 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4951772 0.5656201 0.4902064 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0510377012 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000418 -0.000057 -0.000019 Rot= 1.000000 0.000018 0.000009 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279811894656 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001926435 -0.000213090 0.000332877 2 6 -0.002131760 -0.000048324 0.000307641 3 6 -0.001648053 0.000202848 0.000213404 4 6 -0.000874845 0.000153420 0.000111796 5 6 -0.000635653 -0.000029881 0.000082235 6 6 -0.001391073 0.000142005 0.000201888 7 6 0.056442104 -0.045808586 -0.009515894 8 6 0.061900762 0.041163573 -0.010658935 9 1 -0.000127620 -0.000031248 0.000011351 10 1 -0.000065372 0.000031501 0.000006768 11 1 -0.000045233 0.000001353 0.000002111 12 1 -0.000130569 0.000046684 0.000020288 13 1 0.000015128 0.000511178 0.000059628 14 1 -0.000251091 -0.000664938 0.000086485 15 16 -0.111119671 0.003604454 0.016155448 16 8 0.001248962 0.000951202 0.001543964 17 8 0.000740419 -0.000012152 0.001038945 ------------------------------------------------------------------- Cartesian Forces: Max 0.111119671 RMS 0.021537854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0086163292 Magnitude of corrector gradient = 0.0067564859 Magnitude of analytic gradient = 0.1538110460 Magnitude of difference = 0.1580191198 Angle between gradients (degrees)= 127.5444 Pt 22 Step number 11 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005651009 at pt 1 Maximum DWI gradient std dev = 2.840977323 at pt 246 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843968 0.722342 -0.133525 2 6 0 -0.914042 -0.772137 -0.123681 3 6 0 -2.253789 -1.370435 0.052651 4 6 0 -3.365478 -0.627445 0.203192 5 6 0 -3.290877 0.828139 0.197890 6 6 0 -2.113796 1.461161 0.040019 7 6 0 0.262183 1.412248 -0.285325 8 6 0 0.141245 -1.542708 -0.252218 9 1 0 -2.288113 -2.460597 0.056912 10 1 0 -4.348082 -1.077840 0.334824 11 1 0 -4.224148 1.376850 0.328133 12 1 0 -2.042939 2.548415 0.037596 13 1 0 0.752769 2.332881 -0.314645 14 1 0 0.453116 -2.537987 -0.276114 15 16 0 2.089881 -0.160952 -0.589787 16 8 0 3.146217 0.759549 0.422716 17 8 0 2.700229 -0.532674 0.971519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496153 0.000000 3 C 2.530212 1.477827 0.000000 4 C 2.879812 2.477361 1.345566 0.000000 5 C 2.471516 2.883337 2.435236 1.457505 0.000000 6 C 1.479336 2.540438 2.835082 2.440412 1.345793 7 C 1.312471 2.486196 3.766651 4.190336 3.633030 8 C 2.472890 1.312986 2.420498 3.652699 4.195590 9 H 3.500417 2.184395 1.090711 2.131328 3.441104 10 H 3.967218 3.477975 2.133377 1.088895 2.183848 11 H 3.473777 3.972289 3.392017 2.184061 1.090432 12 H 2.191200 3.510909 3.924547 3.444216 2.131289 13 H 2.275129 3.529287 4.784229 5.098201 4.344884 14 H 3.511766 2.238434 2.966244 4.296693 5.056972 15 S 3.097717 3.100703 4.554453 5.532393 5.527322 16 O 4.028940 4.373821 5.816686 6.661390 6.441384 17 O 3.918867 3.784146 5.107686 6.114909 6.192226 6 7 8 9 10 6 C 0.000000 7 C 2.398649 0.000000 8 C 3.767472 2.957615 0.000000 9 H 3.925666 4.649737 2.615313 0.000000 10 H 3.394918 5.276330 4.551349 2.496542 0.000000 11 H 2.131596 4.528217 5.283681 4.306715 2.457826 12 H 1.089563 2.590123 4.646713 5.015046 4.307175 13 H 3.017098 1.043600 3.924035 5.688801 6.170374 14 H 4.762579 3.954857 1.043271 2.762469 5.055371 15 S 4.549595 2.430666 2.412547 4.987326 6.568330 16 O 5.320381 3.040558 3.845228 6.327329 7.716750 17 O 5.293194 3.362506 3.010996 5.425582 7.097976 11 12 13 14 15 11 H 0.000000 12 H 2.492920 0.000000 13 H 5.108509 2.826042 0.000000 14 H 6.129263 5.674521 4.880229 0.000000 15 S 6.563107 4.981414 2.843023 2.903047 0.000000 16 O 7.396775 5.502335 2.957646 4.314498 1.728679 17 O 7.211603 5.732623 3.695704 3.259966 1.717084 16 17 16 O 0.000000 17 O 1.473068 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5026124 0.5649152 0.4900370 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0272203911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000139 0.000028 0.000000 Rot= 1.000000 -0.000010 -0.000004 -0.000016 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.275989612074 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001238174 -0.000410251 0.000180984 2 6 -0.001349798 0.000512980 0.000169693 3 6 -0.000398876 0.000218134 0.000047802 4 6 0.000036494 -0.000055375 -0.000003528 5 6 0.000042928 0.000005123 -0.000005204 6 6 -0.000406462 -0.000099429 0.000054329 7 6 0.054620023 -0.045605888 -0.009111495 8 6 0.059560218 0.040995504 -0.010270421 9 1 -0.000007271 -0.000026509 -0.000000296 10 1 0.000016085 -0.000001138 -0.000002045 11 1 0.000010675 0.000001171 -0.000001812 12 1 -0.000026119 0.000025054 0.000006946 13 1 0.000121961 0.000335808 0.000004669 14 1 0.000084450 -0.000477127 0.000001336 15 16 -0.111484017 0.004434659 0.018373889 16 8 0.000252421 0.000273310 0.000235066 17 8 0.000165463 -0.000126028 0.000320086 ------------------------------------------------------------------- Cartesian Forces: Max 0.111484017 RMS 0.021360901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0036002021 Magnitude of corrector gradient = 0.0000936412 Magnitude of analytic gradient = 0.1525473487 Magnitude of difference = 0.1524558438 Angle between gradients (degrees)= 12.2584 Pt 22 Step number 12 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005313142 at pt 1 Maximum DWI gradient std dev = 1.844627659 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848561 0.725271 -0.133360 2 6 0 -0.914818 -0.771144 -0.123892 3 6 0 -2.256012 -1.369209 0.053386 4 6 0 -3.369643 -0.628192 0.203965 5 6 0 -3.297629 0.827328 0.198779 6 6 0 -2.121048 1.461770 0.040944 7 6 0 0.263038 1.410457 -0.287395 8 6 0 0.153261 -1.529964 -0.255991 9 1 0 -2.289756 -2.459394 0.057951 10 1 0 -4.351435 -1.080409 0.335623 11 1 0 -4.231626 1.374826 0.329079 12 1 0 -2.052105 2.549121 0.038809 13 1 0 0.752409 2.332891 -0.315833 14 1 0 0.449431 -2.532877 -0.277045 15 16 0 2.091735 -0.166713 -0.591162 16 8 0 3.149627 0.759201 0.425364 17 8 0 2.704399 -0.532332 0.973426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497912 0.000000 3 C 2.530344 1.479159 0.000000 4 C 2.881233 2.480744 1.346088 0.000000 5 C 2.473593 2.887390 2.435340 1.457310 0.000000 6 C 1.480552 2.543239 2.834221 2.439980 1.346020 7 C 1.314861 2.484646 3.766735 4.194507 3.640707 8 C 2.470784 1.316834 2.434370 3.665461 4.203842 9 H 3.500819 2.184882 1.090717 2.130910 3.440666 10 H 3.968697 3.480968 2.133977 1.088922 2.183735 11 H 3.475758 3.976378 3.392459 2.184204 1.090450 12 H 2.191937 3.513411 3.923659 3.443616 2.131077 13 H 2.276147 3.528672 4.784607 5.101913 4.351362 14 H 3.510122 2.233457 2.963567 4.294708 5.055477 15 S 3.106535 3.102103 4.556792 5.538216 5.536910 16 O 4.037181 4.377596 5.821463 6.668939 6.451595 17 O 3.928113 3.789442 5.113953 6.123336 6.202668 6 7 8 9 10 6 C 0.000000 7 C 2.407136 0.000000 8 C 3.769764 2.942637 0.000000 9 H 3.924828 4.648846 2.632628 0.000000 10 H 3.394722 5.280713 4.565566 2.495841 0.000000 11 H 2.131928 4.536883 5.292197 4.306462 2.458165 12 H 1.089537 2.600548 4.646448 5.014186 4.306797 13 H 3.023723 1.044594 3.909502 5.688627 6.174483 14 H 4.760849 3.947751 1.045942 2.760573 5.053052 15 S 4.560598 2.433901 2.393423 4.987504 6.573295 16 O 5.331172 3.043773 3.831804 6.330973 7.723868 17 O 5.303858 3.365167 3.002506 5.430768 7.105771 11 12 13 14 15 11 H 0.000000 12 H 2.492696 0.000000 13 H 5.116093 2.835107 0.000000 14 H 6.127791 5.673107 4.875346 0.000000 15 S 6.573285 4.994400 2.849144 2.897337 0.000000 16 O 7.407506 5.514640 2.961845 4.315346 1.734870 17 O 7.222249 5.743970 3.698913 3.263547 1.719584 16 17 16 O 0.000000 17 O 1.471957 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5064337 0.5631517 0.4890414 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.8754704545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000279 0.000030 0.000019 Rot= 1.000000 -0.000010 -0.000006 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273867820962 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000699632 -0.000174958 -0.000165228 2 6 0.001041546 0.000628571 -0.000192801 3 6 0.001314550 0.000120299 -0.000175124 4 6 0.000874316 -0.000276226 -0.000106997 5 6 0.000566252 0.000049056 -0.000069823 6 6 0.000932001 -0.000354566 -0.000137940 7 6 0.051106457 -0.045683929 -0.008454488 8 6 0.055255596 0.041114985 -0.009629398 9 1 0.000113926 -0.000011321 -0.000011321 10 1 0.000091994 -0.000043197 -0.000010347 11 1 0.000058150 -0.000000525 -0.000003911 12 1 0.000094490 -0.000010991 -0.000008286 13 1 0.000124289 -0.000242291 -0.000060447 14 1 0.000416380 0.000362063 -0.000109430 15 16 -0.111189536 0.005331387 0.021235136 16 8 -0.000998962 -0.000765158 -0.001296362 17 8 -0.000501083 -0.000043199 -0.000803233 ------------------------------------------------------------------- Cartesian Forces: Max 0.111189536 RMS 0.020985433 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000225678 Magnitude of corrector gradient = 0.0066810636 Magnitude of analytic gradient = 0.1498659701 Magnitude of difference = 0.1453825262 Angle between gradients (degrees)= 46.8964 Pt 22 Step number 13 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005702250 at pt 7 Maximum DWI gradient std dev = 1.675369847 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841686 0.720299 -0.133487 2 6 0 -0.914490 -0.772913 -0.123389 3 6 0 -2.253081 -1.371236 0.052257 4 6 0 -3.363100 -0.626840 0.202723 5 6 0 -3.286613 0.828662 0.197327 6 6 0 -2.109533 1.460879 0.039488 7 6 0 0.258173 1.417750 -0.283395 8 6 0 0.129638 -1.555177 -0.249028 9 1 0 -2.287722 -2.461446 0.056278 10 1 0 -4.346293 -1.075880 0.334337 11 1 0 -4.219428 1.378204 0.327515 12 1 0 -2.037466 2.548093 0.036865 13 1 0 0.752743 2.335573 -0.313467 14 1 0 0.453483 -2.545105 -0.274855 15 16 0 2.092504 -0.157397 -0.590024 16 8 0 3.144364 0.760134 0.421484 17 8 0 2.697658 -0.532911 0.970608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495019 0.000000 3 C 2.530031 1.476709 0.000000 4 C 2.878428 2.474547 1.344957 0.000000 5 C 2.469585 2.880081 2.434909 1.457520 0.000000 6 C 1.478450 2.538598 2.835779 2.440624 1.345411 7 C 1.310954 2.489928 3.767957 4.186917 3.625414 8 C 2.476815 1.310696 2.408725 3.642130 4.189593 9 H 3.500076 2.183848 1.090767 2.131587 3.441291 10 H 3.965777 3.475425 2.132684 1.088865 2.183798 11 H 3.471959 3.969034 3.391416 2.183820 1.090454 12 H 2.190831 3.509393 3.925286 3.444563 2.131328 13 H 2.276776 3.532489 4.786352 5.097304 4.341438 14 H 3.515723 2.243871 2.968242 4.298154 5.059009 15 S 3.096489 3.104612 4.557416 5.532851 5.525136 16 O 4.024696 4.372804 5.814765 6.657225 6.435247 17 O 3.913632 3.781804 5.104506 6.109932 6.185737 6 7 8 9 10 6 C 0.000000 7 C 2.390009 0.000000 8 C 3.767456 2.975903 0.000000 9 H 3.926406 4.652431 2.599647 0.000000 10 H 3.394875 5.272655 4.539163 2.496963 0.000000 11 H 2.131068 4.519257 5.277452 4.306735 2.457370 12 H 1.089603 2.578798 4.649183 5.015823 4.307244 13 H 3.013683 1.043026 3.940857 5.691444 6.169103 14 H 4.766106 3.967674 1.041873 2.762400 5.056440 15 S 4.546671 2.437187 2.433703 4.991265 6.569335 16 O 5.314170 3.042928 3.859900 6.326098 7.712878 17 O 5.286896 3.365811 3.021137 5.423031 7.093441 11 12 13 14 15 11 H 0.000000 12 H 2.492805 0.000000 13 H 5.103910 2.820135 0.000000 14 H 6.131174 5.678262 4.889997 0.000000 15 S 6.560521 4.976878 2.843651 2.913224 0.000000 16 O 7.390282 5.495097 2.956690 4.318604 1.723782 17 O 7.204998 5.725893 3.695909 3.261354 1.715458 16 17 16 O 0.000000 17 O 1.474127 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4951614 0.5656086 0.4901984 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0501689363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000417 -0.000057 -0.000018 Rot= 1.000000 0.000020 0.000010 0.000036 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279831883288 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001936847 -0.000216033 0.000333774 2 6 -0.002143234 -0.000044124 0.000308636 3 6 -0.001648348 0.000204156 0.000213561 4 6 -0.000870172 0.000154059 0.000111164 5 6 -0.000631931 -0.000030584 0.000081748 6 6 -0.001391915 0.000141783 0.000202054 7 6 0.056447019 -0.045801233 -0.009516867 8 6 0.061902832 0.041154434 -0.010659615 9 1 -0.000127019 -0.000031232 0.000011377 10 1 -0.000064881 0.000031440 0.000006732 11 1 -0.000044840 0.000001366 0.000002096 12 1 -0.000130257 0.000046667 0.000020334 13 1 0.000015649 0.000512686 0.000059266 14 1 -0.000250223 -0.000666628 0.000086102 15 16 -0.111114287 0.003606436 0.016158238 16 8 0.001248337 0.000954468 0.001539457 17 8 0.000740115 -0.000017661 0.001041944 ------------------------------------------------------------------- Cartesian Forces: Max 0.111114287 RMS 0.021537130 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0086503614 Magnitude of corrector gradient = 0.0068529524 Magnitude of analytic gradient = 0.1538058714 Magnitude of difference = 0.1580793239 Angle between gradients (degrees)= 127.5879 Pt 22 Step number 14 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005651006 at pt 1 Maximum DWI gradient std dev = 2.835379249 at pt 95 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843970 0.722348 -0.133526 2 6 0 -0.914037 -0.772130 -0.123682 3 6 0 -2.253778 -1.370436 0.052649 4 6 0 -3.365469 -0.627450 0.203191 5 6 0 -3.290875 0.828135 0.197890 6 6 0 -2.113799 1.461164 0.040019 7 6 0 0.262173 1.412265 -0.285323 8 6 0 0.141248 -1.542705 -0.252218 9 1 0 -2.288097 -2.460598 0.056911 10 1 0 -4.348070 -1.077848 0.334824 11 1 0 -4.224149 1.376840 0.328134 12 1 0 -2.042945 2.548418 0.037596 13 1 0 0.752766 2.332894 -0.314647 14 1 0 0.453121 -2.537984 -0.276117 15 16 0 2.089875 -0.160958 -0.589782 16 8 0 3.146214 0.759545 0.422707 17 8 0 2.700229 -0.532678 0.971521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496153 0.000000 3 C 2.530211 1.477825 0.000000 4 C 2.879807 2.477356 1.345566 0.000000 5 C 2.471512 2.883334 2.435237 1.457504 0.000000 6 C 1.479335 2.540439 2.835085 2.440412 1.345792 7 C 1.312470 2.486198 3.766651 4.190330 3.633022 8 C 2.472895 1.312986 2.420490 3.652691 4.195586 9 H 3.500417 2.184394 1.090711 2.131328 3.441105 10 H 3.967213 3.477970 2.133375 1.088895 2.183847 11 H 3.473773 3.972286 3.392017 2.184061 1.090432 12 H 2.191200 3.510910 3.924550 3.444216 2.131290 13 H 2.275133 3.529289 4.784231 5.098201 4.344885 14 H 3.511772 2.238436 2.966236 4.296685 5.056969 15 S 3.097716 3.100689 4.554435 5.532377 5.527314 16 O 4.028938 4.373809 5.816672 6.661377 6.441378 17 O 3.918873 3.784142 5.107676 6.114900 6.192224 6 7 8 9 10 6 C 0.000000 7 C 2.398641 0.000000 8 C 3.767474 2.957629 0.000000 9 H 3.925670 4.649739 2.615302 0.000000 10 H 3.394917 5.276323 4.551339 2.496542 0.000000 11 H 2.131595 4.528208 5.283677 4.306715 2.457824 12 H 1.089563 2.590114 4.646717 5.015049 4.307175 13 H 3.017101 1.043600 3.924044 5.688803 6.170374 14 H 4.762583 3.954872 1.043271 2.762457 5.055361 15 S 4.549594 2.430684 2.412535 4.987304 6.568313 16 O 5.320381 3.040566 3.845217 6.327311 7.716737 17 O 5.293200 3.362526 3.010993 5.425568 7.097966 11 12 13 14 15 11 H 0.000000 12 H 2.492921 0.000000 13 H 5.108512 2.826045 0.000000 14 H 6.129259 5.674526 4.880238 0.000000 15 S 6.563101 4.981418 2.843037 2.903034 0.000000 16 O 7.396772 5.502340 2.957653 4.314487 1.728673 17 O 7.211603 5.732632 3.695720 3.259961 1.717083 16 17 16 O 0.000000 17 O 1.473071 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5026074 0.5649171 0.4900380 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0273184282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000138 0.000028 -0.000001 Rot= 1.000000 -0.000010 -0.000004 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.275990250989 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001237327 -0.000409805 0.000181026 2 6 -0.001348798 0.000512162 0.000169692 3 6 -0.000399756 0.000218025 0.000047886 4 6 0.000035049 -0.000055428 -0.000003335 5 6 0.000041759 0.000005190 -0.000005050 6 6 -0.000407181 -0.000099335 0.000054423 7 6 0.054620573 -0.045606739 -0.009111586 8 6 0.059561885 0.040996894 -0.010270580 9 1 -0.000007443 -0.000026501 -0.000000299 10 1 0.000015948 -0.000001116 -0.000002034 11 1 0.000010566 0.000001164 -0.000001808 12 1 -0.000026256 0.000025058 0.000006945 13 1 0.000121810 0.000335662 0.000004781 14 1 0.000084076 -0.000476975 0.000001474 15 16 -0.111484166 0.004433427 0.018371435 16 8 0.000253308 0.000273194 0.000236951 17 8 0.000165953 -0.000124877 0.000320078 ------------------------------------------------------------------- Cartesian Forces: Max 0.111484166 RMS 0.021361077 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0036045246 Magnitude of corrector gradient = 0.0005302596 Magnitude of analytic gradient = 0.1525486039 Magnitude of difference = 0.1530667579 Angle between gradients (degrees)= 167.7125 Pt 22 Step number 15 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005313014 at pt 1 Maximum DWI gradient std dev = 1.845081424 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848555 0.725251 -0.133359 2 6 0 -0.914835 -0.771163 -0.123888 3 6 0 -2.256043 -1.369205 0.053391 4 6 0 -3.369668 -0.628177 0.203967 5 6 0 -3.297631 0.827342 0.198779 6 6 0 -2.121037 1.461761 0.040945 7 6 0 0.263065 1.410407 -0.287402 8 6 0 0.153243 -1.529980 -0.255989 9 1 0 -2.289801 -2.459390 0.057955 10 1 0 -4.351466 -1.080383 0.335622 11 1 0 -4.231619 1.374856 0.329076 12 1 0 -2.052080 2.549112 0.038810 13 1 0 0.752421 2.332851 -0.315832 14 1 0 0.449428 -2.532886 -0.277041 15 16 0 2.091753 -0.166694 -0.591173 16 8 0 3.149633 0.759214 0.425387 17 8 0 2.704396 -0.532321 0.973419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497911 0.000000 3 C 2.530345 1.479162 0.000000 4 C 2.881244 2.480753 1.346089 0.000000 5 C 2.473604 2.887395 2.435337 1.457310 0.000000 6 C 1.480554 2.543234 2.834211 2.439979 1.346021 7 C 1.314863 2.484639 3.766734 4.194522 3.640727 8 C 2.470770 1.316832 2.434384 3.665476 4.203845 9 H 3.500819 2.184882 1.090717 2.130909 3.440663 10 H 3.968708 3.480976 2.133980 1.088921 2.183737 11 H 3.475767 3.976383 3.392459 2.184206 1.090450 12 H 2.191936 3.513405 3.923649 3.443614 2.131075 13 H 2.276136 3.528666 4.784600 5.101911 4.351356 14 H 3.510109 2.233459 2.963598 4.294738 5.055491 15 S 3.106537 3.102147 4.556844 5.538261 5.536931 16 O 4.037184 4.377632 5.821502 6.668971 6.451606 17 O 3.928092 3.789455 5.113979 6.123357 6.202668 6 7 8 9 10 6 C 0.000000 7 C 2.407154 0.000000 8 C 3.769753 2.942604 0.000000 9 H 3.924818 4.648841 2.632647 0.000000 10 H 3.394723 5.280728 4.565583 2.495841 0.000000 11 H 2.131930 4.536903 5.292201 4.306461 2.458171 12 H 1.089537 2.600569 4.646434 5.014177 4.306797 13 H 3.023714 1.044596 3.909483 5.688620 6.174481 14 H 4.760842 3.947708 1.045940 2.760615 5.053088 15 S 4.560597 2.433850 2.393474 4.987568 6.573344 16 O 5.331166 3.043747 3.831845 6.331024 7.723902 17 O 5.303836 3.365109 3.002524 5.430808 7.105797 11 12 13 14 15 11 H 0.000000 12 H 2.492693 0.000000 13 H 5.116083 2.835095 0.000000 14 H 6.127808 5.673095 4.875316 0.000000 15 S 6.573300 4.994380 2.849097 2.897374 0.000000 16 O 7.407508 5.514616 2.961818 4.315373 1.734881 17 O 7.222244 5.743935 3.698863 3.263556 1.719582 16 17 16 O 0.000000 17 O 1.471951 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5064481 0.5631470 0.4890390 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.8752840697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000280 0.000030 0.000019 Rot= 1.000000 -0.000010 -0.000005 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273868156307 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698542 -0.000175205 -0.000165424 2 6 0.001039740 0.000629328 -0.000192883 3 6 0.001315747 0.000119787 -0.000175230 4 6 0.000877065 -0.000275975 -0.000107354 5 6 0.000568712 0.000048874 -0.000070141 6 6 0.000933215 -0.000353854 -0.000138122 7 6 0.051106145 -0.045681279 -0.008454471 8 6 0.055253011 0.041110972 -0.009629209 9 1 0.000114166 -0.000011380 -0.000011293 10 1 0.000092226 -0.000043198 -0.000010352 11 1 0.000058338 -0.000000549 -0.000003907 12 1 0.000094663 -0.000010918 -0.000008264 13 1 0.000124272 -0.000241969 -0.000060631 14 1 0.000416549 0.000361677 -0.000109627 15 16 -0.111190287 0.005334120 0.021239313 16 8 -0.001000498 -0.000764596 -0.001300013 17 8 -0.000501607 -0.000045835 -0.000802391 ------------------------------------------------------------------- Cartesian Forces: Max 0.111190287 RMS 0.020985199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000225309 Magnitude of corrector gradient = 0.0066815185 Magnitude of analytic gradient = 0.1498643000 Magnitude of difference = 0.1453864738 Angle between gradients (degrees)= 46.9638 Pt 22 Step number 16 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005702506 at pt 7 Maximum DWI gradient std dev = 1.675650938 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841687 0.720308 -0.133488 2 6 0 -0.914479 -0.772904 -0.123391 3 6 0 -2.253064 -1.371238 0.052254 4 6 0 -3.363085 -0.626847 0.202722 5 6 0 -3.286609 0.828655 0.197327 6 6 0 -2.109536 1.460883 0.039486 7 6 0 0.258164 1.417772 -0.283391 8 6 0 0.129649 -1.555169 -0.249028 9 1 0 -2.287698 -2.461448 0.056275 10 1 0 -4.346275 -1.075893 0.334337 11 1 0 -4.219429 1.378188 0.327516 12 1 0 -2.037476 2.548098 0.036865 13 1 0 0.752736 2.335594 -0.313466 14 1 0 0.453485 -2.545101 -0.274856 15 16 0 2.092489 -0.157405 -0.590017 16 8 0 3.144359 0.760127 0.421471 17 8 0 2.697658 -0.532916 0.970610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495019 0.000000 3 C 2.530030 1.476707 0.000000 4 C 2.878422 2.474541 1.344956 0.000000 5 C 2.469579 2.880078 2.434911 1.457519 0.000000 6 C 1.478449 2.538600 2.835785 2.440625 1.345410 7 C 1.310953 2.489930 3.767958 4.186911 3.625405 8 C 2.476821 1.310697 2.408718 3.642122 4.189590 9 H 3.500076 2.183848 1.090767 2.131588 3.441293 10 H 3.965771 3.475420 2.132682 1.088865 2.183796 11 H 3.471955 3.969031 3.391417 2.183819 1.090454 12 H 2.190832 3.509395 3.925291 3.444564 2.131329 13 H 2.276779 3.532491 4.786355 5.097303 4.341438 14 H 3.515730 2.243870 2.968226 4.298138 5.059001 15 S 3.096480 3.104583 4.557382 5.532820 5.525117 16 O 4.024690 4.372783 5.814742 6.657206 6.435238 17 O 3.913639 3.781794 5.104489 6.109917 6.185733 6 7 8 9 10 6 C 0.000000 7 C 2.390002 0.000000 8 C 3.767461 2.975916 0.000000 9 H 3.926412 4.652433 2.599638 0.000000 10 H 3.394875 5.272648 4.539154 2.496963 0.000000 11 H 2.131067 4.519249 5.277449 4.306735 2.457367 12 H 1.089603 2.578790 4.649189 5.015829 4.307244 13 H 3.013685 1.043026 3.940866 5.691446 6.169102 14 H 4.766109 3.967693 1.041874 2.762377 5.056421 15 S 4.546662 2.437201 2.433672 4.991227 6.569303 16 O 5.314168 3.042935 3.859876 6.326070 7.712858 17 O 5.286903 3.365834 3.021124 5.423008 7.093424 11 12 13 14 15 11 H 0.000000 12 H 2.492807 0.000000 13 H 5.103911 2.820137 0.000000 14 H 6.131164 5.678268 4.890013 0.000000 15 S 6.560504 4.976880 2.843670 2.913203 0.000000 16 O 7.390278 5.495105 2.956702 4.318589 1.723776 17 O 7.204997 5.725908 3.695933 3.261347 1.715458 16 17 16 O 0.000000 17 O 1.474129 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4951571 0.5656123 0.4902006 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0503754111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000418 -0.000057 -0.000018 Rot= 1.000000 0.000019 0.000009 0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279829746423 A.U. after 17 cycles NFock= 16 Conv=0.88D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001935994 -0.000215859 0.000333827 2 6 -0.002142255 -0.000044625 0.000308670 3 6 -0.001648998 0.000204383 0.000213626 4 6 -0.000871654 0.000154009 0.000111354 5 6 -0.000633223 -0.000030503 0.000081912 6 6 -0.001392473 0.000141425 0.000202135 7 6 0.056447293 -0.045802992 -0.009516881 8 6 0.061904532 0.041156922 -0.010659782 9 1 -0.000127140 -0.000031208 0.000011362 10 1 -0.000065008 0.000031432 0.000006735 11 1 -0.000044948 0.000001390 0.000002095 12 1 -0.000130347 0.000046646 0.000020322 13 1 0.000015644 0.000512467 0.000059360 14 1 -0.000250323 -0.000666460 0.000086200 15 16 -0.111114671 0.003605014 0.016156233 16 8 0.001249248 0.000954343 0.001541317 17 8 0.000740316 -0.000016384 0.001041517 ------------------------------------------------------------------- Cartesian Forces: Max 0.111114671 RMS 0.021537416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0086464872 Magnitude of corrector gradient = 0.0068356978 Magnitude of analytic gradient = 0.1538079158 Magnitude of difference = 0.1580696938 Angle between gradients (degrees)= 127.5805 Pt 22 Step number 17 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005651004 at pt 1 Maximum DWI gradient std dev = 2.834471096 at pt 95 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843969 0.722346 -0.133526 2 6 0 -0.914040 -0.772133 -0.123682 3 6 0 -2.253782 -1.370435 0.052650 4 6 0 -3.365472 -0.627448 0.203191 5 6 0 -3.290876 0.828137 0.197890 6 6 0 -2.113798 1.461163 0.040019 7 6 0 0.262178 1.412257 -0.285324 8 6 0 0.141248 -1.542705 -0.252219 9 1 0 -2.288103 -2.460597 0.056912 10 1 0 -4.348075 -1.077845 0.334824 11 1 0 -4.224149 1.376844 0.328134 12 1 0 -2.042943 2.548417 0.037596 13 1 0 0.752768 2.332889 -0.314647 14 1 0 0.453120 -2.537983 -0.276117 15 16 0 2.089877 -0.160956 -0.589783 16 8 0 3.146215 0.759546 0.422710 17 8 0 2.700229 -0.532677 0.971520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496153 0.000000 3 C 2.530211 1.477826 0.000000 4 C 2.879809 2.477358 1.345566 0.000000 5 C 2.471513 2.883335 2.435236 1.457504 0.000000 6 C 1.479335 2.540438 2.835084 2.440412 1.345792 7 C 1.312471 2.486197 3.766651 4.190333 3.633026 8 C 2.472892 1.312987 2.420494 3.652695 4.195588 9 H 3.500417 2.184394 1.090711 2.131328 3.441104 10 H 3.967215 3.477971 2.133376 1.088895 2.183847 11 H 3.473774 3.972287 3.392017 2.184061 1.090432 12 H 2.191199 3.510909 3.924549 3.444216 2.131289 13 H 2.275131 3.529288 4.784230 5.098201 4.344885 14 H 3.511769 2.238435 2.966239 4.296688 5.056970 15 S 3.097717 3.100694 4.554441 5.532383 5.527317 16 O 4.028939 4.373814 5.816677 6.661382 6.441380 17 O 3.918872 3.784144 5.107680 6.114904 6.192225 6 7 8 9 10 6 C 0.000000 7 C 2.398645 0.000000 8 C 3.767473 2.957621 0.000000 9 H 3.925668 4.649737 2.615308 0.000000 10 H 3.394917 5.276326 4.551344 2.496542 0.000000 11 H 2.131596 4.528212 5.283679 4.306715 2.457825 12 H 1.089563 2.590119 4.646715 5.015048 4.307175 13 H 3.017100 1.043600 3.924038 5.688801 6.170373 14 H 4.762581 3.954863 1.043271 2.762463 5.055366 15 S 4.549594 2.430675 2.412537 4.987311 6.568318 16 O 5.320381 3.040562 3.845220 6.327317 7.716742 17 O 5.293198 3.362517 3.010993 5.425573 7.097970 11 12 13 14 15 11 H 0.000000 12 H 2.492921 0.000000 13 H 5.108511 2.826044 0.000000 14 H 6.129261 5.674523 4.880232 0.000000 15 S 6.563103 4.981416 2.843030 2.903036 0.000000 16 O 7.396774 5.502338 2.957650 4.314490 1.728675 17 O 7.211604 5.732629 3.695714 3.259962 1.717083 16 17 16 O 0.000000 17 O 1.473070 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5026107 0.5649164 0.4900377 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0272923637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000138 0.000028 -0.000001 Rot= 1.000000 -0.000010 -0.000004 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.275989331670 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001236909 -0.000409695 0.000180918 2 6 -0.001348359 0.000512138 0.000169591 3 6 -0.000399288 0.000217915 0.000047830 4 6 0.000035490 -0.000055428 -0.000003390 5 6 0.000042134 0.000005181 -0.000005098 6 6 -0.000406752 -0.000099267 0.000054361 7 6 0.054619777 -0.045606700 -0.009111457 8 6 0.059560584 0.040996768 -0.010270412 9 1 -0.000007402 -0.000026521 -0.000000297 10 1 0.000015984 -0.000001118 -0.000002035 11 1 0.000010595 0.000001160 -0.000001807 12 1 -0.000026213 0.000025070 0.000006944 13 1 0.000121859 0.000335713 0.000004748 14 1 0.000084211 -0.000477091 0.000001430 15 16 -0.111484352 0.004433985 0.018372460 16 8 0.000252866 0.000273022 0.000236257 17 8 0.000165776 -0.000125132 0.000319958 ------------------------------------------------------------------- Cartesian Forces: Max 0.111484352 RMS 0.021360994 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0036030880 Magnitude of corrector gradient = 0.0005536592 Magnitude of analytic gradient = 0.1525480104 Magnitude of difference = 0.1530890609 Angle between gradients (degrees)= 167.7268 Pt 22 Step number 18 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005313207 at pt 1 Maximum DWI gradient std dev = 1.844890697 at pt 92 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848557 0.725259 -0.133359 2 6 0 -0.914828 -0.771156 -0.123889 3 6 0 -2.256032 -1.369207 0.053389 4 6 0 -3.369659 -0.628183 0.203966 5 6 0 -3.297631 0.827337 0.198779 6 6 0 -2.121042 1.461764 0.040945 7 6 0 0.263055 1.410427 -0.287399 8 6 0 0.153252 -1.529974 -0.255990 9 1 0 -2.289784 -2.459392 0.057953 10 1 0 -4.351455 -1.080393 0.335622 11 1 0 -4.231622 1.374845 0.329077 12 1 0 -2.052091 2.549115 0.038809 13 1 0 0.752415 2.332868 -0.315830 14 1 0 0.449425 -2.532885 -0.277040 15 16 0 2.091746 -0.166702 -0.591170 16 8 0 3.149631 0.759209 0.425379 17 8 0 2.704397 -0.532325 0.973422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497912 0.000000 3 C 2.530345 1.479162 0.000000 4 C 2.881241 2.480751 1.346089 0.000000 5 C 2.473600 2.887394 2.435338 1.457310 0.000000 6 C 1.480554 2.543237 2.834215 2.439980 1.346021 7 C 1.314863 2.484643 3.766736 4.194518 3.640721 8 C 2.470776 1.316834 2.434381 3.665473 4.203846 9 H 3.500819 2.184882 1.090717 2.130909 3.440664 10 H 3.968705 3.480974 2.133979 1.088922 2.183736 11 H 3.475764 3.976382 3.392459 2.184205 1.090450 12 H 2.191937 3.513408 3.923653 3.443615 2.131075 13 H 2.276141 3.528670 4.784604 5.101912 4.351359 14 H 3.510115 2.233457 2.963584 4.294725 5.055484 15 S 3.106537 3.102130 4.556825 5.538245 5.536923 16 O 4.037184 4.377619 5.821488 6.668960 6.451603 17 O 3.928099 3.789449 5.113970 6.123350 6.202668 6 7 8 9 10 6 C 0.000000 7 C 2.407149 0.000000 8 C 3.769759 2.942618 0.000000 9 H 3.924822 4.648844 2.632642 0.000000 10 H 3.394722 5.280724 4.565579 2.495841 0.000000 11 H 2.131930 4.536897 5.292201 4.306461 2.458169 12 H 1.089537 2.600562 4.646441 5.014180 4.306797 13 H 3.023718 1.044596 3.909492 5.688624 6.174483 14 H 4.760844 3.947727 1.045941 2.760596 5.053072 15 S 4.560598 2.433870 2.393453 4.987544 6.573326 16 O 5.331170 3.043757 3.831829 6.331006 7.723891 17 O 5.303845 3.365131 3.002515 5.430794 7.105787 11 12 13 14 15 11 H 0.000000 12 H 2.492694 0.000000 13 H 5.116087 2.835099 0.000000 14 H 6.127800 5.673101 4.875332 0.000000 15 S 6.573295 4.994389 2.849118 2.897364 0.000000 16 O 7.407509 5.514627 2.961830 4.315367 1.734879 17 O 7.222246 5.743949 3.698883 3.263556 1.719584 16 17 16 O 0.000000 17 O 1.471952 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5064412 0.5631486 0.4890398 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 308.8753100825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= -0.000280 0.000030 0.000019 Rot= 1.000000 -0.000010 -0.000006 -0.000019 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.273867908784 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 1.0086 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000699434 -0.000175070 -0.000165463 2 6 0.001041033 0.000629087 -0.000192955 3 6 0.001315776 0.000120030 -0.000175228 4 6 0.000876216 -0.000276067 -0.000107252 5 6 0.000567832 0.000048979 -0.000070031 6 6 0.000933120 -0.000354276 -0.000138087 7 6 0.051105168 -0.045682825 -0.008454333 8 6 0.055252651 0.041112970 -0.009629165 9 1 0.000114114 -0.000011350 -0.000011302 10 1 0.000092160 -0.000043215 -0.000010355 11 1 0.000058276 -0.000000531 -0.000003908 12 1 0.000094641 -0.000010961 -0.000008272 13 1 0.000124316 -0.000242293 -0.000060606 14 1 0.000416678 0.000362128 -0.000109620 15 16 -0.111189499 0.005333326 0.021238850 16 8 -0.001000261 -0.000764992 -0.001299195 17 8 -0.000501654 -0.000044942 -0.000803078 ------------------------------------------------------------------- Cartesian Forces: Max 0.111189499 RMS 0.020985181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000226899 Magnitude of corrector gradient = 0.0066875004 Magnitude of analytic gradient = 0.1498641682 Magnitude of difference = 0.1453773748 Angle between gradients (degrees)= 46.9065 Pt 22 Step number 19 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005702403 at pt 7 Maximum DWI gradient std dev = 1.675528477 at pt 29 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841687 0.720305 -0.133488 2 6 0 -0.914484 -0.772907 -0.123391 3 6 0 -2.253070 -1.371237 0.052255 4 6 0 -3.363091 -0.626844 0.202722 5 6 0 -3.286610 0.828657 0.197327 6 6 0 -2.109534 1.460882 0.039487 7 6 0 0.258167 1.417764 -0.283393 8 6 0 0.129644 -1.555172 -0.249028 9 1 0 -2.287707 -2.461447 0.056277 10 1 0 -4.346282 -1.075888 0.334337 11 1 0 -4.219428 1.378194 0.327516 12 1 0 -2.037472 2.548096 0.036865 13 1 0 0.752739 2.335585 -0.313468 14 1 0 0.453486 -2.545102 -0.274857 15 16 0 2.092495 -0.157402 -0.590020 16 8 0 3.144361 0.760130 0.421476 17 8 0 2.697658 -0.532915 0.970609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495019 0.000000 3 C 2.530030 1.476708 0.000000 4 C 2.878424 2.474543 1.344956 0.000000 5 C 2.469581 2.880079 2.434910 1.457520 0.000000 6 C 1.478449 2.538599 2.835783 2.440625 1.345410 7 C 1.310953 2.489929 3.767957 4.186912 3.625408 8 C 2.476818 1.310697 2.408720 3.642124 4.189591 9 H 3.500076 2.183848 1.090767 2.131588 3.441292 10 H 3.965773 3.475421 2.132683 1.088865 2.183797 11 H 3.471956 3.969032 3.391417 2.183819 1.090454 12 H 2.190831 3.509394 3.925289 3.444564 2.131329 13 H 2.276778 3.532490 4.786354 5.097303 4.341438 14 H 3.515727 2.243871 2.968233 4.298145 5.059005 15 S 3.096484 3.104595 4.557395 5.532832 5.525125 16 O 4.024692 4.372791 5.814750 6.657213 6.435241 17 O 3.913637 3.781799 5.104496 6.109923 6.185735 6 7 8 9 10 6 C 0.000000 7 C 2.390004 0.000000 8 C 3.767458 2.975911 0.000000 9 H 3.926409 4.652432 2.599640 0.000000 10 H 3.394875 5.272650 4.539156 2.496963 0.000000 11 H 2.131068 4.519251 5.277449 4.306735 2.457368 12 H 1.089603 2.578792 4.649186 5.015827 4.307244 13 H 3.013684 1.043026 3.940862 5.691445 6.169102 14 H 4.766108 3.967685 1.041874 2.762387 5.056429 15 S 4.546666 2.437197 2.433685 4.991241 6.569315 16 O 5.314169 3.042933 3.859886 6.326080 7.712865 17 O 5.286900 3.365826 3.021130 5.423016 7.093430 11 12 13 14 15 11 H 0.000000 12 H 2.492806 0.000000 13 H 5.103911 2.820137 0.000000 14 H 6.131169 5.678266 4.890005 0.000000 15 S 6.560511 4.976879 2.843662 2.913209 0.000000 16 O 7.390279 5.495101 2.956697 4.318593 1.723778 17 O 7.204998 5.725902 3.695924 3.261348 1.715458 16 17 16 O 0.000000 17 O 1.474129 0.000000 Symmetry turned off by external request. Stoichiometry C8H6O2S Framework group C1[X(C8H6O2S)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4951590 0.5656108 0.4901997 Standard basis: VSTO-6G (5D, 7F) 55 basis functions, 336 primitive gaussians, 56 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 309.0503048599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 55 RedAO= F EigKep= 0.00D+00 NBF= 55 NBsUse= 55 1.00D-04 EigRej= 0.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\lem215\Exercise 3\Cheletropic\CH_TS_IRC.chk" B after Tr= 0.000418 -0.000057 -0.000018 Rot= 1.000000 0.000020 0.000009 0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1900335. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279830851244 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 1.0087 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 55 NOA= 28 NOB= 28 NVA= 27 NVB= 27 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001936442 -0.000215902 0.000333845 2 6 -0.002142784 -0.000044492 0.000308688 3 6 -0.001648953 0.000204268 0.000213616 4 6 -0.000871196 0.000154030 0.000111301 5 6 -0.000632776 -0.000030555 0.000081857 6 6 -0.001392415 0.000141630 0.000202117 7 6 0.056447567 -0.045802083 -0.009516921 8 6 0.061904366 0.041155742 -0.010659754 9 1 -0.000127114 -0.000031221 0.000011366 10 1 -0.000064971 0.000031442 0.000006736 11 1 -0.000044912 0.000001377 0.000002096 12 1 -0.000130333 0.000046660 0.000020326 13 1 0.000015624 0.000512618 0.000059345 14 1 -0.000250373 -0.000666595 0.000086194 15 16 -0.111114705 0.003605419 0.016156481 16 8 0.001249067 0.000954470 0.001540880 17 8 0.000740350 -0.000016808 0.001041827 ------------------------------------------------------------------- Cartesian Forces: Max 0.111114705 RMS 0.021537348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0086484375 Magnitude of corrector gradient = 0.0068429291 Magnitude of analytic gradient = 0.1538074297 Magnitude of difference = 0.1580741563 Angle between gradients (degrees)= 127.5842 Pt 22 Step number 20 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.005651004 at pt 1 Maximum DWI gradient std dev = 2.835096869 at pt 95 WARNING: Bulirsch-Stoer Method is not Converging CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met Maximum number of corrector steps exceded. Error termination via Lnk1e in C:\G09W\l123.exe at Mon Jan 29 17:15:01 2018. Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 4 Scr= 1