Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9740. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65594 -0.72959 -0.64555 C 0.65614 0.73027 -0.64499 C 1.80186 1.41354 -0.05829 C 2.85294 0.72361 0.44671 C 2.8527 -0.72438 0.44622 C 1.80141 -1.41362 -0.05927 C -0.48535 -1.41258 -0.99144 C -0.48494 1.41386 -0.99031 H 1.7843 2.50329 -0.05808 H 3.71977 1.23116 0.86871 H 3.71936 -1.2325 0.86788 H 1.7835 -2.50337 -0.0598 S -1.81077 -0.00009 0.37051 O -1.42187 -0.00108 1.7403 O -3.1257 0.00021 -0.18051 H -0.60117 2.46617 -0.75748 H -1.17749 1.09324 -1.76279 H -1.17764 -1.09124 -1.76387 H -0.6019 -2.46503 -0.7594 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655937 -0.729585 -0.645547 2 6 0 0.656141 0.730271 -0.644994 3 6 0 1.801863 1.413538 -0.058287 4 6 0 2.852936 0.723607 0.446708 5 6 0 2.852699 -0.724378 0.446215 6 6 0 1.801412 -1.413624 -0.059273 7 6 0 -0.485351 -1.412583 -0.991442 8 6 0 -0.484942 1.413862 -0.990313 9 1 0 1.784303 2.503288 -0.058080 10 1 0 3.719768 1.231156 0.868705 11 1 0 3.719357 -1.232497 0.867884 12 1 0 1.783495 -2.503368 -0.059801 13 16 0 -1.810774 -0.000087 0.370509 14 8 0 -1.421865 -0.001081 1.740297 15 8 0 -3.125699 0.000208 -0.180513 16 1 0 -0.601170 2.466165 -0.757484 17 1 0 -1.177493 1.093242 -1.762788 18 1 0 -1.177637 -1.091236 -1.763868 19 1 0 -0.601903 -2.465026 -0.759397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459856 0.000000 3 C 2.500199 1.457312 0.000000 4 C 2.851595 2.453114 1.354909 0.000000 5 C 2.453107 2.851597 2.435049 1.447985 0.000000 6 C 1.457306 2.500200 2.827162 2.435052 1.354911 7 C 1.374288 2.452520 3.753543 4.216129 3.699062 8 C 2.452516 1.374268 2.469443 3.699042 4.216104 9 H 3.474161 2.181927 1.089891 2.136364 3.437093 10 H 3.940117 3.453691 2.137975 1.089534 2.180463 11 H 3.453684 3.940121 3.396480 2.180463 1.089535 12 H 2.181924 3.474162 3.916949 3.437095 2.136365 13 S 2.765719 2.765925 3.902992 4.720141 4.719990 14 O 3.246572 3.246937 3.953286 4.524651 4.524346 15 O 3.879385 3.879568 5.127700 6.054815 6.054672 16 H 3.435937 2.146349 2.715045 4.051843 4.853624 17 H 2.816450 2.177941 3.447387 4.611167 4.942255 18 H 2.177941 2.816471 4.249743 4.942248 4.611145 19 H 2.146364 3.435940 4.616590 4.853657 4.051868 6 7 8 9 10 6 C 0.000000 7 C 2.469458 0.000000 8 C 3.753522 2.826445 0.000000 9 H 3.916950 4.621314 2.684284 0.000000 10 H 3.396483 5.304011 4.600969 2.494649 0.000000 11 H 2.137976 4.600988 5.303984 4.307892 2.463653 12 H 1.089891 2.684293 4.621293 5.006656 4.307893 13 S 3.902651 2.367869 2.368316 4.401722 5.687799 14 O 3.952625 3.214311 3.214984 4.448094 5.358588 15 O 5.127382 3.102422 3.102868 5.512578 7.033954 16 H 4.616564 3.887523 1.084002 2.486167 4.779147 17 H 4.249731 2.711677 1.085883 3.696822 5.561200 18 H 3.447363 1.085894 2.711776 4.960182 6.025655 19 H 2.715059 1.084004 3.887515 5.556075 5.915177 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 S 5.687580 4.401176 0.000000 14 O 5.358139 4.447036 1.423928 0.000000 15 O 7.033739 5.512046 1.425711 2.567599 0.000000 16 H 5.915139 5.556046 2.969496 3.605517 3.575904 17 H 6.025665 4.960163 2.479389 3.678161 2.737485 18 H 5.561171 3.696791 2.479321 3.677942 2.737373 19 H 4.779169 2.486167 2.968835 3.604419 3.575197 16 17 18 19 16 H 0.000000 17 H 1.796581 0.000000 18 H 3.741687 2.184478 0.000000 19 H 4.931191 3.741573 1.796589 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052152 0.7011216 0.6546423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7112228399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173781924E-02 A.U. after 22 cycles NFock= 21 Conv=0.34D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43165 Alpha occ. eigenvalues -- -0.41521 -0.39891 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04673 Alpha virt. eigenvalues -- 0.08205 0.10205 0.13077 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20192 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28955 0.29296 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948761 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948813 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172180 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412651 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412564 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844515 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844511 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.659726 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643876 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834122 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824303 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824288 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834111 Mulliken charges: 1 1 C 0.051239 2 C 0.051187 3 C -0.172166 4 C -0.125521 5 C -0.125500 6 C -0.172180 7 C -0.412651 8 C -0.412564 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155489 13 S 1.340274 14 O -0.643876 15 O -0.672846 16 H 0.165878 17 H 0.175697 18 H 0.175712 19 H 0.165889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051239 2 C 0.051187 3 C -0.016681 4 C 0.024707 5 C 0.024727 6 C -0.016691 7 C -0.071050 8 C -0.070989 13 S 1.340274 14 O -0.643876 15 O -0.672846 APT charges: 1 1 C 0.051239 2 C 0.051187 3 C -0.172166 4 C -0.125521 5 C -0.125500 6 C -0.172180 7 C -0.412651 8 C -0.412564 9 H 0.155485 10 H 0.150228 11 H 0.150227 12 H 0.155489 13 S 1.340274 14 O -0.643876 15 O -0.672846 16 H 0.165878 17 H 0.175697 18 H 0.175712 19 H 0.165889 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051239 2 C 0.051187 3 C -0.016681 4 C 0.024707 5 C 0.024727 6 C -0.016691 7 C -0.071050 8 C -0.070989 13 S 1.340274 14 O -0.643876 15 O -0.672846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2226 Y= 0.0018 Z= -1.9527 Tot= 3.7680 N-N= 3.377112228399D+02 E-N=-6.035213825662D+02 KE=-3.434123818544D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.057 -0.015 83.329 27.288 -0.004 56.607 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011678 -0.000010044 -0.000006358 2 6 -0.000012869 0.000007163 -0.000004823 3 6 0.000005451 0.000000597 0.000004966 4 6 -0.000002794 0.000006121 -0.000001159 5 6 -0.000001874 -0.000005801 -0.000000557 6 6 0.000004428 -0.000000110 0.000003148 7 6 0.000021856 -0.000001330 -0.000007012 8 6 0.000019958 -0.000000142 -0.000007477 9 1 0.000000039 0.000000058 -0.000000042 10 1 0.000000005 -0.000000088 -0.000000236 11 1 -0.000000068 -0.000000022 -0.000000166 12 1 0.000000157 -0.000000328 -0.000000178 13 16 -0.000016591 0.000001226 0.000012654 14 8 0.000001063 0.000002806 0.000001345 15 8 -0.000002245 0.000001528 0.000000553 16 1 -0.000001529 -0.000001288 0.000002040 17 1 -0.000002788 -0.000000183 0.000002131 18 1 -0.000001382 0.000000388 0.000001563 19 1 0.000000861 -0.000000552 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021856 RMS 0.000006143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2443 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 0.701621 -0.726779 -0.663768 2 6 0 0.701823 0.727482 -0.663217 3 6 0 1.844196 1.412870 -0.079766 4 6 0 2.896876 0.722432 0.426293 5 6 0 2.896640 -0.723183 0.425800 6 6 0 1.843746 -1.412935 -0.080753 7 6 0 -0.454122 -1.403888 -0.998929 8 6 0 -0.453711 1.405180 -0.997811 9 1 0 1.826912 2.502488 -0.079410 10 1 0 3.762863 1.231573 0.848033 11 1 0 3.762452 -1.232893 0.847212 12 1 0 1.826106 -2.502547 -0.081132 13 16 0 -1.758984 -0.000076 0.341488 14 8 0 -1.379372 -0.001065 1.716108 15 8 0 -3.080152 0.000219 -0.198930 16 1 0 -0.571843 2.455833 -0.757686 17 1 0 -1.125706 1.096215 -1.793886 18 1 0 -1.125849 -1.094190 -1.794961 19 1 0 -0.572566 -2.454691 -0.759599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454261 0.000000 3 C 2.494922 1.454369 0.000000 4 C 2.847383 2.450575 1.356811 0.000000 5 C 2.450568 2.847386 2.434329 1.445615 0.000000 6 C 1.454361 2.494922 2.825805 2.434332 1.356813 7 C 1.380779 2.447784 3.749833 4.216833 3.704162 8 C 2.447779 1.380756 2.474519 3.704140 4.216805 9 H 3.469282 2.181124 1.089755 2.137559 3.435768 10 H 3.935974 3.450790 2.138916 1.089506 2.179379 11 H 3.450783 3.935977 3.396919 2.179378 1.089506 12 H 2.181120 3.469283 3.915459 3.435770 2.137559 13 S 2.755579 2.755784 3.893171 4.712351 4.712200 14 O 3.243609 3.243970 3.951678 4.524751 4.524447 15 O 3.878970 3.879151 5.124352 6.052881 6.052739 16 H 3.429220 2.149034 2.717460 4.054442 4.851510 17 H 2.817729 2.180421 3.443660 4.609780 4.941304 18 H 2.180420 2.817750 4.248342 4.941295 4.609755 19 H 2.149050 3.429224 4.610958 4.851544 4.054465 6 7 8 9 10 6 C 0.000000 7 C 2.474535 0.000000 8 C 3.749810 2.809067 0.000000 9 H 3.915459 4.616102 2.692357 0.000000 10 H 3.396922 5.304704 4.606167 2.494650 0.000000 11 H 2.138917 4.606188 5.304674 4.307901 2.464467 12 H 1.089755 2.692367 4.616080 5.005035 4.307903 13 S 3.892830 2.338819 2.339274 4.393021 5.680171 14 O 3.951022 3.193027 3.193701 4.446562 5.358687 15 O 5.124036 3.083432 3.083880 5.509529 7.031303 16 H 4.610930 3.869044 1.084199 2.493243 4.781926 17 H 4.248329 2.708042 1.086633 3.692558 5.558432 18 H 3.443632 1.086645 2.708148 4.959637 6.024458 19 H 2.717471 1.084202 3.869040 5.549213 5.913456 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 S 5.679952 4.392476 0.000000 14 O 5.358239 4.445511 1.426074 0.000000 15 O 7.031089 5.509000 1.427423 2.561255 0.000000 16 H 5.913418 5.549181 2.940914 3.578842 3.554415 17 H 6.024469 4.959617 2.482481 3.686248 2.750445 18 H 5.558399 3.692522 2.482410 3.686028 2.750336 19 H 4.781946 2.493238 2.940258 3.577756 3.553719 16 17 18 19 16 H 0.000000 17 H 1.796952 0.000000 18 H 3.739722 2.190404 0.000000 19 H 4.910524 3.739604 1.796959 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0206710 0.7029754 0.6560951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0021453711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.082135 0.000019 -0.037861 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370158015352E-02 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.02D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.97D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.60D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001035725 0.000961223 0.000631964 2 6 0.001034117 -0.000965116 0.000632727 3 6 -0.000517373 -0.000138502 -0.000487588 4 6 0.000227994 -0.000520707 -0.000004173 5 6 0.000229183 0.000520944 -0.000003246 6 6 -0.000518079 0.000139420 -0.000489667 7 6 -0.003530033 0.002000356 0.002766764 8 6 -0.003531708 -0.002003257 0.002763834 9 1 -0.000018198 -0.000016567 -0.000015557 10 1 -0.000014947 0.000004548 -0.000004727 11 1 -0.000015021 -0.000004643 -0.000004657 12 1 -0.000018032 0.000016305 -0.000015722 13 16 0.005007753 0.000001954 -0.005379024 14 8 -0.000314240 0.000004425 -0.001236759 15 8 0.000663757 0.000001762 0.000507508 16 1 -0.000222855 -0.000204107 0.000296329 17 1 0.000360414 0.000211815 -0.000125699 18 1 0.000361781 -0.000211718 -0.000126204 19 1 -0.000220239 0.000201867 0.000293896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005379024 RMS 0.001400601 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 = 0.000004804 at pt 43 Maximum DWI gradient std dev = 0.055176145 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704587 -0.723470 -0.661525 2 6 0 0.704782 0.724163 -0.660970 3 6 0 1.842728 1.412116 -0.081465 4 6 0 2.897488 0.720819 0.426122 5 6 0 2.897255 -0.721569 0.425631 6 6 0 1.842285 -1.412181 -0.082459 7 6 0 -0.467222 -1.395064 -0.986718 8 6 0 -0.466826 1.396333 -0.985597 9 1 0 1.825929 2.501568 -0.080357 10 1 0 3.762206 1.232021 0.847855 11 1 0 3.761795 -1.233339 0.847039 12 1 0 1.825135 -2.501628 -0.082089 13 16 0 -1.751044 -0.000073 0.332957 14 8 0 -1.380398 -0.001049 1.712346 15 8 0 -3.078156 0.000226 -0.197321 16 1 0 -0.583773 2.446231 -0.740950 17 1 0 -1.114918 1.101651 -1.806917 18 1 0 -1.115046 -1.099627 -1.807994 19 1 0 -0.584431 -2.445139 -0.742933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447633 0.000000 3 C 2.488485 1.450526 0.000000 4 C 2.842140 2.447395 1.359432 0.000000 5 C 2.447387 2.842144 2.433472 1.442388 0.000000 6 C 1.450516 2.488484 2.824297 2.433474 1.359434 7 C 1.389218 2.443528 3.746413 4.218335 3.710529 8 C 2.443522 1.389195 2.480271 3.710510 4.218307 9 H 3.463528 2.180194 1.089582 2.139118 3.434003 10 H 3.930802 3.447073 2.140202 1.089460 2.177826 11 H 3.447064 3.930806 3.397554 2.177827 1.089460 12 H 2.180189 3.463528 3.913784 3.434004 2.139119 13 S 2.746347 2.746542 3.883455 4.705020 4.704872 14 O 3.241036 3.241379 3.950106 4.525016 4.524720 15 O 3.879223 3.879392 5.120738 6.051137 6.050999 16 H 3.422453 2.152276 2.718864 4.056881 4.849064 17 H 2.820211 2.183347 3.438204 4.607700 4.940237 18 H 2.183335 2.820222 4.247138 4.940216 4.607664 19 H 2.152287 3.422465 4.605112 4.849097 4.056892 6 7 8 9 10 6 C 0.000000 7 C 2.480282 0.000000 8 C 3.746386 2.791397 0.000000 9 H 3.913783 4.611265 2.701431 0.000000 10 H 3.397555 5.306156 4.612294 2.494494 0.000000 11 H 2.140203 4.612310 5.306126 4.307804 2.465360 12 H 1.089583 2.701433 4.611239 5.003196 4.307804 13 S 3.883121 2.309922 2.310358 4.384492 5.672662 14 O 3.949468 3.172084 3.172726 4.444930 5.358561 15 O 5.120433 3.063815 3.064236 5.506400 7.028533 16 H 4.605075 3.850913 1.084350 2.499221 4.783946 17 H 4.247136 2.706626 1.086935 3.686374 5.554381 18 H 3.438164 1.086947 2.706722 4.960107 6.023098 19 H 2.718856 1.084356 3.850925 5.542450 5.911460 11 12 13 14 15 11 H 0.000000 12 H 2.494491 0.000000 13 S 5.672443 4.383959 0.000000 14 O 5.358119 4.443910 1.428318 0.000000 15 O 7.028322 5.505890 1.429134 2.555233 0.000000 16 H 5.911422 5.542405 2.915511 3.555623 3.535594 17 H 6.023122 4.960098 2.489481 3.697518 2.767353 18 H 5.554337 3.686330 2.489415 3.697307 2.767263 19 H 4.783947 2.499183 2.914940 3.554650 3.534992 16 17 18 19 16 H 0.000000 17 H 1.796189 0.000000 18 H 3.740848 2.201279 0.000000 19 H 4.891371 3.740749 1.796193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359474 0.7046826 0.6575058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2766446332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000057 -0.000001 0.000049 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263969937907E-02 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002105921 0.001971669 0.001445329 2 6 0.002104287 -0.001974779 0.001444833 3 6 -0.001056016 -0.000384524 -0.001117134 4 6 0.000483283 -0.001127569 -0.000036715 5 6 0.000484252 0.001127498 -0.000035963 6 6 -0.001053983 0.000384979 -0.001118493 7 6 -0.007983624 0.004951000 0.006693658 8 6 -0.007986400 -0.004957720 0.006690917 9 1 -0.000045979 -0.000042620 -0.000039033 10 1 -0.000035909 0.000017578 -0.000004089 11 1 -0.000035875 -0.000017510 -0.000004038 12 1 -0.000045701 0.000042605 -0.000039219 13 16 0.011894178 0.000002390 -0.012748112 14 8 -0.000747070 0.000006330 -0.002864866 15 8 0.001565270 0.000001908 0.001176236 16 1 -0.000536230 -0.000453585 0.000725407 17 1 0.000712500 0.000392095 -0.000446766 18 1 0.000712390 -0.000392070 -0.000446800 19 1 -0.000535293 0.000452325 0.000724847 ------------------------------------------------------------------- Cartesian Forces: Max 0.012748112 RMS 0.003285812 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 = 0.000005555 at pt 69 Maximum DWI gradient std dev = 0.025564084 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48846 # 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 0.707992 -0.720112 -0.659032 2 6 0 0.708184 0.720800 -0.658479 3 6 0 1.841082 1.411384 -0.083367 4 6 0 2.898247 0.718941 0.426015 5 6 0 2.898015 -0.719692 0.425526 6 6 0 1.840642 -1.411448 -0.084362 7 6 0 -0.480759 -1.386306 -0.974749 8 6 0 -0.480367 1.387564 -0.973634 9 1 0 1.824980 2.500658 -0.081137 10 1 0 3.761450 1.232486 0.847861 11 1 0 3.761040 -1.233804 0.847045 12 1 0 1.824192 -2.500719 -0.082872 13 16 0 -1.743279 -0.000072 0.324632 14 8 0 -1.381354 -0.001042 1.708663 15 8 0 -3.076118 0.000228 -0.195811 16 1 0 -0.594676 2.437188 -0.725847 17 1 0 -1.102841 1.108432 -1.820188 18 1 0 -1.102968 -1.106405 -1.821262 19 1 0 -0.595316 -2.436117 -0.727841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440912 0.000000 3 C 2.481645 1.446070 0.000000 4 C 2.836445 2.443872 1.362551 0.000000 5 C 2.443864 2.836449 2.432604 1.438633 0.000000 6 C 1.446060 2.481644 2.822833 2.432606 1.362553 7 C 1.398793 2.439982 3.743339 4.220414 3.717696 8 C 2.439974 1.398768 2.486417 3.717676 4.220384 9 H 3.457598 2.179094 1.089395 2.140939 3.432021 10 H 3.925172 3.442865 2.141729 1.089404 2.175979 11 H 3.442855 3.925176 3.398371 2.175980 1.089404 12 H 2.179088 3.457598 3.912140 3.432022 2.140940 13 S 2.737660 2.737852 3.873799 4.697981 4.697835 14 O 3.238581 3.238918 3.948471 4.525324 4.525031 15 O 3.879813 3.879977 5.116919 6.049484 6.049348 16 H 3.416130 2.155914 2.719921 4.059516 4.846693 17 H 2.823291 2.186238 3.431474 4.604980 4.938838 18 H 2.186224 2.823299 4.245819 4.938813 4.604940 19 H 2.155926 3.416145 4.599418 4.846727 4.059524 6 7 8 9 10 6 C 0.000000 7 C 2.486428 0.000000 8 C 3.743309 2.773871 0.000000 9 H 3.912139 4.606893 2.711117 0.000000 10 H 3.398372 5.308137 4.618973 2.494236 0.000000 11 H 2.141729 4.618988 5.308105 4.307674 2.466290 12 H 1.089396 2.711118 4.606864 5.001377 4.307674 13 S 3.873468 2.281226 2.281660 4.376160 5.665247 14 O 3.947841 3.151306 3.151940 4.443250 5.358266 15 O 5.116618 3.043864 3.044279 5.503277 7.025671 16 H 4.599378 3.833280 1.084515 2.504878 4.785781 17 H 4.245820 2.706561 1.087218 3.678957 5.549343 18 H 3.431430 1.087232 2.706657 4.961030 6.021395 19 H 2.719909 1.084522 3.833297 5.536046 5.909560 11 12 13 14 15 11 H 0.000000 12 H 2.494233 0.000000 13 S 5.665028 4.375631 0.000000 14 O 5.357827 4.442242 1.430571 0.000000 15 O 7.025462 5.502774 1.430846 2.549362 0.000000 16 H 5.909520 5.535997 2.891890 3.534214 3.518134 17 H 6.021424 4.961024 2.497838 3.709622 2.785775 18 H 5.549294 3.678910 2.497766 3.709408 2.785687 19 H 4.785777 2.504831 2.891337 3.533270 3.517557 16 17 18 19 16 H 0.000000 17 H 1.794827 0.000000 18 H 3.743708 2.214838 0.000000 19 H 4.873305 3.743612 1.794829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510692 0.7063162 0.6588707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5410105143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000011 0.000000 0.000016 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.616041379260E-03 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003432258 0.003024092 0.002536330 2 6 0.003430362 -0.003028717 0.002534724 3 6 -0.001727641 -0.000670040 -0.001961229 4 6 0.000841495 -0.001952814 -0.000064074 5 6 0.000842875 0.001952644 -0.000062838 6 6 -0.001725172 0.000671190 -0.001962679 7 6 -0.013378742 0.008513039 0.011336166 8 6 -0.013381650 -0.008522865 0.011329782 9 1 -0.000077791 -0.000073116 -0.000057319 10 1 -0.000066445 0.000036098 0.000006888 11 1 -0.000066393 -0.000036014 0.000006908 12 1 -0.000077446 0.000073114 -0.000057543 13 16 0.019829300 0.000004140 -0.021275664 14 8 -0.001177275 0.000008599 -0.004801073 15 8 0.002714512 0.000002186 0.001877456 16 1 -0.000859312 -0.000735661 0.001164832 17 1 0.001152667 0.000663911 -0.000857561 18 1 0.001152486 -0.000663853 -0.000857333 19 1 -0.000858086 0.000734066 0.001164227 ------------------------------------------------------------------- Cartesian Forces: Max 0.021275664 RMS 0.005508972 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003328 at pt 70 Maximum DWI gradient std dev = 0.011004096 at pt 15 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73272 # 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 0.711528 -0.717007 -0.656338 2 6 0 0.711718 0.717691 -0.655787 3 6 0 1.839336 1.410688 -0.085420 4 6 0 2.899114 0.716901 0.425935 5 6 0 2.898883 -0.717652 0.425447 6 6 0 1.838898 -1.410751 -0.086417 7 6 0 -0.494516 -1.377509 -0.962883 8 6 0 -0.494127 1.378757 -0.961775 9 1 0 1.824075 2.499783 -0.081783 10 1 0 3.760612 1.232984 0.848015 11 1 0 3.760202 -1.234300 0.847199 12 1 0 1.823290 -2.499844 -0.083520 13 16 0 -1.735625 -0.000070 0.316410 14 8 0 -1.382226 -0.001036 1.704937 15 8 0 -3.073982 0.000229 -0.194401 16 1 0 -0.605015 2.428433 -0.711733 17 1 0 -1.090033 1.116156 -1.832914 18 1 0 -1.090161 -1.114127 -1.833985 19 1 0 -0.605641 -2.427380 -0.713734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434697 0.000000 3 C 2.474870 1.441210 0.000000 4 C 2.830713 2.440250 1.365999 0.000000 5 C 2.440242 2.830718 2.431759 1.434552 0.000000 6 C 1.441199 2.474869 2.821439 2.431761 1.366001 7 C 1.408820 2.437041 3.740434 4.222806 3.725323 8 C 2.437031 1.408794 2.492803 3.725302 4.222775 9 H 3.451900 2.177768 1.089208 2.142932 3.429924 10 H 3.919497 3.438415 2.143404 1.089345 2.173964 11 H 3.438405 3.919501 3.399334 2.173965 1.089345 12 H 2.177761 3.451900 3.910565 3.429925 2.142932 13 S 2.729248 2.729439 3.864202 4.691146 4.691000 14 O 3.236053 3.236385 3.946746 4.525610 4.525321 15 O 3.880451 3.880613 5.112922 6.047835 6.047701 16 H 3.410299 2.159526 2.720831 4.062333 4.844412 17 H 2.826736 2.188769 3.423695 4.601640 4.937053 18 H 2.188753 2.826743 4.244304 4.937024 4.601597 19 H 2.159538 3.410317 4.593850 4.844446 4.062339 6 7 8 9 10 6 C 0.000000 7 C 2.492814 0.000000 8 C 3.740402 2.756266 0.000000 9 H 3.910565 4.602781 2.721239 0.000000 10 H 3.399335 5.310380 4.625948 2.493889 0.000000 11 H 2.143405 4.625963 5.310346 4.307549 2.467284 12 H 1.089209 2.721239 4.602749 4.999628 4.307549 13 S 3.863872 2.252616 2.253051 4.367984 5.657884 14 O 3.946123 3.130491 3.131118 4.441489 5.357789 15 O 5.112624 3.023636 3.024047 5.500129 7.022677 16 H 4.593807 3.815819 1.084728 2.510459 4.787548 17 H 4.244308 2.707390 1.087634 3.670546 5.543445 18 H 3.423648 1.087649 2.707485 4.962190 6.019306 19 H 2.720815 1.084737 3.815841 5.529902 5.907748 11 12 13 14 15 11 H 0.000000 12 H 2.493886 0.000000 13 S 5.657666 4.367459 0.000000 14 O 5.357352 4.440491 1.432795 0.000000 15 O 7.022469 5.499631 1.432525 2.543526 0.000000 16 H 5.907707 5.529849 2.869318 3.513783 3.501372 17 H 6.019338 4.962186 2.506461 3.721544 2.804653 18 H 5.543394 3.670495 2.506380 3.721323 2.804563 19 H 4.787540 2.510404 2.868779 3.512863 3.500815 16 17 18 19 16 H 0.000000 17 H 1.792863 0.000000 18 H 3.747605 2.230283 0.000000 19 H 4.855813 3.747512 1.792862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0661898 0.7079208 0.6602061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8027517716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245590507814E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.47D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.57D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004653678 0.003719395 0.003770678 2 6 0.004651881 -0.003725538 0.003768186 3 6 -0.002408287 -0.000906970 -0.002883258 4 6 0.001248441 -0.002829306 -0.000105620 5 6 0.001250225 0.002829014 -0.000103852 6 6 -0.002405384 0.000908825 -0.002884684 7 6 -0.018840362 0.012178497 0.016049762 8 6 -0.018844260 -0.012192167 0.016040130 9 1 -0.000104571 -0.000098837 -0.000068431 10 1 -0.000100939 0.000058302 0.000024700 11 1 -0.000100870 -0.000058213 0.000024678 12 1 -0.000104158 0.000098841 -0.000068697 13 16 0.027717352 0.000006485 -0.029863388 14 8 -0.001500051 0.000011013 -0.006933265 15 8 0.004036184 0.000002549 0.002482431 16 1 -0.001175352 -0.001012415 0.001578269 17 1 0.001600305 0.000976201 -0.001202824 18 1 0.001599918 -0.000975991 -0.001202381 19 1 -0.001173752 0.001010313 0.001577566 ------------------------------------------------------------------- Cartesian Forces: Max 0.029863388 RMS 0.007749350 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 = 0.000002975 at pt 13 Maximum DWI gradient std dev = 0.007493790 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97698 # 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 0.714909 -0.714373 -0.653482 2 6 0 0.715098 0.715052 -0.652933 3 6 0 1.837578 1.410045 -0.087570 4 6 0 2.900043 0.714804 0.425843 5 6 0 2.899814 -0.715554 0.425356 6 6 0 1.837142 -1.410106 -0.088568 7 6 0 -0.508309 -1.368573 -0.950981 8 6 0 -0.507922 1.369811 -0.949880 9 1 0 1.823230 2.498970 -0.082331 10 1 0 3.759713 1.233525 0.848275 11 1 0 3.759304 -1.234841 0.847459 12 1 0 1.822449 -2.499031 -0.084070 13 16 0 -1.728012 -0.000068 0.308186 14 8 0 -1.383002 -0.001030 1.701052 15 8 0 -3.071698 0.000231 -0.193081 16 1 0 -0.615208 2.419744 -0.698051 17 1 0 -1.076993 1.124469 -1.844463 18 1 0 -1.077125 -1.122436 -1.845529 19 1 0 -0.615821 -2.418709 -0.700058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429426 0.000000 3 C 2.468561 1.436179 0.000000 4 C 2.825296 2.436748 1.369593 0.000000 5 C 2.436740 2.825301 2.430969 1.430358 0.000000 6 C 1.436169 2.468561 2.820152 2.430971 1.369595 7 C 1.418712 2.434554 3.737564 4.225277 3.733100 8 C 2.434541 1.418684 2.499314 3.733078 4.225244 9 H 3.446762 2.176214 1.089032 2.144998 3.427819 10 H 3.914130 3.433965 2.145126 1.089290 2.171911 11 H 3.433955 3.914134 3.400402 2.171912 1.089290 12 H 2.176208 3.446762 3.909107 3.427820 2.144998 13 S 2.720827 2.721017 3.854669 4.684418 4.684273 14 O 3.233253 3.233581 3.944925 4.525820 4.525534 15 O 3.880853 3.881013 5.108786 6.046104 6.045971 16 H 3.404980 2.162805 2.721827 4.065335 4.842264 17 H 2.830316 2.190652 3.415107 4.597709 4.934851 18 H 2.190634 2.830320 4.242567 4.934819 4.597663 19 H 2.162816 3.405001 4.588428 4.842298 4.065339 6 7 8 9 10 6 C 0.000000 7 C 2.499324 0.000000 8 C 3.737529 2.738384 0.000000 9 H 3.909106 4.598752 2.731651 0.000000 10 H 3.400403 5.312650 4.632995 2.493460 0.000000 11 H 2.145127 4.633011 5.312613 4.307463 2.468366 12 H 1.089033 2.731649 4.598717 4.998002 4.307462 13 S 3.854341 2.223957 2.224391 4.359933 5.650537 14 O 3.944308 3.109428 3.110050 4.439637 5.357133 15 O 5.108491 3.003165 3.003571 5.496934 7.019516 16 H 4.588382 3.798255 1.085029 2.516222 4.789382 17 H 4.242573 2.708684 1.088262 3.661374 5.536827 18 H 3.415057 1.088278 2.708777 4.963417 6.016821 19 H 2.721806 1.085038 3.798281 5.523960 5.906052 11 12 13 14 15 11 H 0.000000 12 H 2.493457 0.000000 13 S 5.650319 4.359410 0.000000 14 O 5.356698 4.438647 1.434959 0.000000 15 O 7.019310 5.496442 1.434142 2.537605 0.000000 16 H 5.906009 5.523902 2.847163 3.493615 3.484735 17 H 6.016856 4.963417 2.514420 3.732434 2.823087 18 H 5.536773 3.661322 2.514329 3.732204 2.822992 19 H 4.789370 2.516159 2.846639 3.492717 3.484197 16 17 18 19 16 H 0.000000 17 H 1.790319 0.000000 18 H 3.751948 2.246906 0.000000 19 H 4.838454 3.751860 1.790315 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814660 0.7095390 0.6615285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0686808121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650280971769E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.77D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.51D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.82D-08 Max=8.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005338440 0.003806894 0.004952684 2 6 0.005336989 -0.003814332 0.004949766 3 6 -0.002924615 -0.001032647 -0.003700589 4 6 0.001612155 -0.003528784 -0.000191905 5 6 0.001614282 0.003528402 -0.000189726 6 6 -0.002921332 0.001035067 -0.003701921 7 6 -0.023416275 0.015490740 0.020253124 8 6 -0.023422007 -0.015508777 0.020241311 9 1 -0.000119378 -0.000112728 -0.000074039 10 1 -0.000132569 0.000081122 0.000043222 11 1 -0.000132483 -0.000081026 0.000043151 12 1 -0.000118901 0.000112724 -0.000074347 13 16 0.034560987 0.000009240 -0.037510716 14 8 -0.001649419 0.000013395 -0.009109963 15 8 0.005412915 0.000002982 0.002906583 16 1 -0.001470868 -0.001260398 0.001946790 17 1 0.001950836 0.001255160 -0.001365024 18 1 0.001950137 -0.001254820 -0.001364391 19 1 -0.001468892 0.001257787 0.001945989 ------------------------------------------------------------------- Cartesian Forces: Max 0.037510716 RMS 0.009700605 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 = 0.000005110 at pt 27 Maximum DWI gradient std dev = 0.005922205 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22126 # 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 0.717929 -0.712298 -0.650490 2 6 0 0.718117 0.712973 -0.649942 3 6 0 1.835880 1.409475 -0.089764 4 6 0 2.900998 0.712740 0.425705 5 6 0 2.900770 -0.713491 0.425219 6 6 0 1.835447 -1.409535 -0.090763 7 6 0 -0.521997 -1.359448 -0.938951 8 6 0 -0.521614 1.360675 -0.937857 9 1 0 1.822470 2.498244 -0.082817 10 1 0 3.758776 1.234115 0.848600 11 1 0 3.758367 -1.235430 0.847784 12 1 0 1.821692 -2.498305 -0.084558 13 16 0 -1.720394 -0.000066 0.299885 14 8 0 -1.383674 -0.001024 1.696920 15 8 0 -3.069228 0.000232 -0.191846 16 1 0 -0.625556 2.410973 -0.684391 17 1 0 -1.064176 1.133066 -1.854369 18 1 0 -1.064312 -1.131030 -1.855430 19 1 0 -0.626155 -2.409957 -0.686403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425272 0.000000 3 C 2.462956 1.431191 0.000000 4 C 2.820411 2.433513 1.373180 0.000000 5 C 2.433505 2.820416 2.430264 1.426231 0.000000 6 C 1.431181 2.462955 2.819010 2.430265 1.373182 7 C 1.428086 2.432353 3.734654 4.227664 3.740796 8 C 2.432337 1.428057 2.505878 3.740775 4.227630 9 H 3.442360 2.174492 1.088873 2.147054 3.425795 10 H 3.909289 3.429697 2.146813 1.089245 2.169929 11 H 3.429687 3.909294 3.401540 2.169930 1.089245 12 H 2.174486 3.442360 3.907809 3.425796 2.147054 13 S 2.712177 2.712367 3.845220 4.677733 4.677589 14 O 3.230013 3.230338 3.943004 4.525910 4.525627 15 O 3.880801 3.880959 5.104555 6.044224 6.044092 16 H 3.400136 2.165606 2.723095 4.068525 4.840298 17 H 2.833830 2.191732 3.405959 4.593258 4.932250 18 H 2.191712 2.833832 4.240620 4.932215 4.593210 19 H 2.165617 3.400160 4.583193 4.840333 4.068526 6 7 8 9 10 6 C 0.000000 7 C 2.505888 0.000000 8 C 3.734617 2.720123 0.000000 9 H 3.907808 4.594701 2.742241 0.000000 10 H 3.401541 5.314784 4.639955 2.492958 0.000000 11 H 2.146813 4.639970 5.314745 4.307439 2.469545 12 H 1.088874 2.742237 4.594663 4.996549 4.307439 13 S 3.844894 2.195174 2.195608 4.351999 5.643189 14 O 3.942392 3.087980 3.088595 4.437698 5.356305 15 O 5.104263 2.982496 2.982897 5.493693 7.016169 16 H 4.583144 3.780423 1.085438 2.522368 4.791390 17 H 4.240629 2.710088 1.089116 3.651689 5.529658 18 H 3.405909 1.089134 2.710177 4.964605 6.013972 19 H 2.723070 1.085448 3.780453 5.518198 5.904499 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 S 5.642972 4.351479 0.000000 14 O 5.355873 4.436716 1.437041 0.000000 15 O 7.015964 5.493205 1.435672 2.531508 0.000000 16 H 5.904456 5.518137 2.824992 3.473199 3.467824 17 H 6.014011 4.964607 2.520997 3.741644 2.840340 18 H 5.529602 3.651636 2.520894 3.741403 2.840238 19 H 4.791375 2.522296 2.824482 3.472323 3.467305 16 17 18 19 16 H 0.000000 17 H 1.787256 0.000000 18 H 3.756278 2.264097 0.000000 19 H 4.820930 3.756198 1.787249 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970169 0.7112014 0.6628497 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3437149759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113388957771E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005338908 0.003361440 0.005966255 2 6 0.005337874 -0.003369841 0.005963411 3 6 -0.003194660 -0.001028791 -0.004304336 4 6 0.001874074 -0.003932006 -0.000337690 5 6 0.001876461 0.003931604 -0.000335294 6 6 -0.003191080 0.001031555 -0.004305545 7 6 -0.026649595 0.018177713 0.023648266 8 6 -0.026657783 -0.018200360 0.023635502 9 1 -0.000120314 -0.000113056 -0.000077404 10 1 -0.000156576 0.000101706 0.000057276 11 1 -0.000156474 -0.000101600 0.000057153 12 1 -0.000119780 0.000113032 -0.000077751 13 16 0.039868001 0.000012216 -0.043700342 14 8 -0.001612848 0.000015620 -0.011199612 15 8 0.006735461 0.000003471 0.003125549 16 1 -0.001733683 -0.001466495 0.002262520 17 1 0.002147211 0.001456867 -0.001320166 18 1 0.002146174 -0.001456474 -0.001319431 19 1 -0.001731371 0.001463399 0.002261637 ------------------------------------------------------------------- Cartesian Forces: Max 0.043700342 RMS 0.011214750 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004701655 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46552 # 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 0.720471 -0.710767 -0.647368 2 6 0 0.720659 0.711437 -0.646821 3 6 0 1.834288 1.408996 -0.091965 4 6 0 2.901953 0.710772 0.425497 5 6 0 2.901726 -0.711523 0.425012 6 6 0 1.833856 -1.409054 -0.092964 7 6 0 -0.535485 -1.350140 -0.926748 8 6 0 -0.535107 1.351355 -0.925660 9 1 0 1.821815 2.497624 -0.083274 10 1 0 3.757823 1.234749 0.848952 11 1 0 3.757415 -1.236063 0.848135 12 1 0 1.821040 -2.497685 -0.085017 13 16 0 -1.712754 -0.000063 0.291469 14 8 0 -1.384231 -0.001018 1.692487 15 8 0 -3.066556 0.000233 -0.190697 16 1 0 -0.636223 2.402052 -0.670496 17 1 0 -1.051952 1.141722 -1.862354 18 1 0 -1.052095 -1.139684 -1.863410 19 1 0 -0.636807 -2.401055 -0.672514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422204 0.000000 3 C 2.458140 1.426402 0.000000 4 C 2.816145 2.430619 1.376660 0.000000 5 C 2.430611 2.816149 2.429669 1.422295 0.000000 6 C 1.426392 2.458139 2.818050 2.429670 1.376661 7 C 1.436760 2.430300 3.731691 4.229882 3.748267 8 C 2.430281 1.436730 2.512449 3.748246 4.229846 9 H 3.438739 2.172692 1.088734 2.149043 3.423914 10 H 3.905062 3.425720 2.148412 1.089211 2.168087 11 H 3.425711 3.905066 3.402726 2.168088 1.089210 12 H 2.172687 3.438739 3.906709 3.423914 2.149043 13 S 2.703165 2.703354 3.835880 4.671057 4.670914 14 O 3.226211 3.226534 3.940974 4.525847 4.525566 15 O 3.880160 3.880317 5.100257 6.042157 6.042026 16 H 3.395702 2.167918 2.724754 4.071894 4.838550 17 H 2.837145 2.191989 3.396483 4.588393 4.929314 18 H 2.191967 2.837145 4.238513 4.929277 4.588344 19 H 2.167928 3.395730 4.578191 4.838586 4.071892 6 7 8 9 10 6 C 0.000000 7 C 2.512457 0.000000 8 C 3.731651 2.701495 0.000000 9 H 3.906708 4.590599 2.752930 0.000000 10 H 3.402727 5.316696 4.646729 2.492394 0.000000 11 H 2.148412 4.646743 5.316655 4.307492 2.470812 12 H 1.088735 2.752922 4.590557 4.995309 4.307492 13 S 3.835555 2.166269 2.166700 4.344197 5.635847 14 O 3.940366 3.066088 3.066695 4.435681 5.355315 15 O 5.099968 2.961688 2.962082 5.490415 7.012635 16 H 4.578139 3.762281 1.085955 2.529014 4.793638 17 H 4.238525 2.711360 1.090171 3.641721 5.522117 18 H 3.396432 1.090190 2.711443 4.965707 6.010836 19 H 2.724724 1.085967 3.762314 5.512629 5.903110 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 S 5.635630 4.343680 0.000000 14 O 5.354886 4.434708 1.439020 0.000000 15 O 7.012430 5.489932 1.437102 2.525193 0.000000 16 H 5.903065 5.512563 2.802580 3.452238 3.450428 17 H 6.010876 4.965712 2.525726 3.748755 2.855882 18 H 5.522061 3.641669 2.525611 3.748504 2.855771 19 H 4.793618 2.528933 2.802086 3.451384 3.449929 16 17 18 19 16 H 0.000000 17 H 1.783757 0.000000 18 H 3.760304 2.281406 0.000000 19 H 4.803107 3.760231 1.783748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129113 0.7129256 0.6641753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6306642383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000000 0.000000 0.000117 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167456035319E-01 A.U. after 17 cycles NFock= 16 Conv=0.69D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004762959 0.002623144 0.006789708 2 6 0.004762235 -0.002632238 0.006787265 3 6 -0.003235999 -0.000912175 -0.004674296 4 6 0.002021278 -0.004040705 -0.000540129 5 6 0.002023796 0.004040393 -0.000537717 6 6 -0.003232198 0.000915026 -0.004675408 7 6 -0.028542826 0.020135991 0.026180349 8 6 -0.028553815 -0.020163268 0.026167811 9 1 -0.000109442 -0.000101992 -0.000081500 10 1 -0.000171449 0.000118025 0.000063883 11 1 -0.000171310 -0.000117918 0.000063722 12 1 -0.000108862 0.000101965 -0.000081879 13 16 0.043574088 0.000015367 -0.048325151 14 8 -0.001408272 0.000017605 -0.013111325 15 8 0.007926581 0.000003972 0.003148306 16 1 -0.001953923 -0.001623862 0.002524180 17 1 0.002184899 0.001573367 -0.001110880 18 1 0.002183584 -0.001573029 -0.001110144 19 1 -0.001951323 0.001620330 0.002523204 ------------------------------------------------------------------- Cartesian Forces: Max 0.048325151 RMS 0.012279377 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 = 0.000004988 at pt 29 Maximum DWI gradient std dev = 0.003793487 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70979 # 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 0.722485 -0.709710 -0.644110 2 6 0 0.722672 0.710376 -0.643565 3 6 0 1.832821 1.408619 -0.094145 4 6 0 2.902890 0.708938 0.425198 5 6 0 2.902664 -0.709690 0.424715 6 6 0 1.832390 -1.408677 -0.095144 7 6 0 -0.548708 -1.340690 -0.914356 8 6 0 -0.548335 1.341891 -0.913273 9 1 0 1.821279 2.497123 -0.083731 10 1 0 3.756876 1.235416 0.849295 11 1 0 3.756469 -1.236730 0.848477 12 1 0 1.820508 -2.497185 -0.085477 13 16 0 -1.705093 -0.000061 0.282924 14 8 0 -1.384658 -0.001011 1.687719 15 8 0 -3.063673 0.000235 -0.189644 16 1 0 -0.647276 2.392969 -0.656210 17 1 0 -1.040613 1.150288 -1.868296 18 1 0 -1.040763 -1.148247 -1.869348 19 1 0 -0.647846 -2.391993 -0.658233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420087 0.000000 3 C 2.454104 1.421913 0.000000 4 C 2.812499 2.428087 1.379971 0.000000 5 C 2.428080 2.812503 2.429200 1.418628 0.000000 6 C 1.421903 2.454104 2.817296 2.429201 1.379972 7 C 1.444679 2.428293 3.728690 4.231892 3.755428 8 C 2.428271 1.444650 2.518993 3.755408 4.231855 9 H 3.435863 2.170902 1.088615 2.150929 3.422216 10 H 3.901449 3.422088 2.149899 1.089187 2.166422 11 H 3.422079 3.901453 3.403944 2.166423 1.089187 12 H 2.170896 3.435863 3.905833 3.422216 2.150929 13 S 2.693721 2.693910 3.826669 4.664379 4.664237 14 O 3.221760 3.222080 3.938816 4.525600 4.525322 15 O 3.878860 3.879015 5.095912 6.039882 6.039753 16 H 3.391609 2.169802 2.726856 4.075425 4.837041 17 H 2.840200 2.191498 3.386882 4.583244 4.926140 18 H 2.191475 2.840199 4.236319 4.926102 4.583195 19 H 2.169811 3.391641 4.573462 4.837078 4.075420 6 7 8 9 10 6 C 0.000000 7 C 2.518999 0.000000 8 C 3.728648 2.682582 0.000000 9 H 3.905832 4.586457 2.763652 0.000000 10 H 3.403944 5.318349 4.653259 2.491782 0.000000 11 H 2.149898 4.653271 5.318307 4.307625 2.472147 12 H 1.088616 2.763640 4.586411 4.994308 4.307624 13 S 3.826346 2.137287 2.137712 4.336550 5.628524 14 O 3.938214 3.043739 3.044336 4.433593 5.354165 15 O 5.095626 2.940806 2.941192 5.487115 7.008920 16 H 4.573407 3.743871 1.086571 2.536207 4.796147 17 H 4.236333 2.712369 1.091384 3.631676 5.514386 18 H 3.386832 1.091404 2.712444 4.966733 6.007513 19 H 2.726821 1.086584 3.743907 5.507276 5.901891 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 S 5.628309 4.336037 0.000000 14 O 5.353738 4.432629 1.440878 0.000000 15 O 7.008717 5.486637 1.438423 2.518647 0.000000 16 H 5.901845 5.507205 2.779846 3.430580 3.432468 17 H 6.007554 4.966741 2.528356 3.753545 2.869367 18 H 5.514330 3.631625 2.528229 3.753283 2.869248 19 H 4.796123 2.536116 2.779369 3.429749 3.431989 16 17 18 19 16 H 0.000000 17 H 1.779923 0.000000 18 H 3.763875 2.298535 0.000000 19 H 4.784963 3.763811 1.779912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1291807 0.7147209 0.6655072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9308680672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225202295378E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.71D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003810935 0.001817612 0.007448344 2 6 0.003810295 -0.001827192 0.007446498 3 6 -0.003111322 -0.000715206 -0.004838417 4 6 0.002065251 -0.003915757 -0.000788286 5 6 0.002067858 0.003915611 -0.000785992 6 6 -0.003107344 0.000717971 -0.004839456 7 6 -0.029299572 0.021353989 0.027906565 8 6 -0.029313466 -0.021385748 0.027895319 9 1 -0.000090513 -0.000083116 -0.000088362 10 1 -0.000177310 0.000129084 0.000061940 11 1 -0.000177145 -0.000128963 0.000061745 12 1 -0.000089893 0.000083072 -0.000088766 13 16 0.045806390 0.000018522 -0.051463830 14 8 -0.001062051 0.000019339 -0.014785964 15 8 0.008937531 0.000004500 0.002992429 16 1 -0.002124359 -0.001730169 0.002733163 17 1 0.002088875 0.001617261 -0.000799821 18 1 0.002087371 -0.001617051 -0.000799221 19 1 -0.002121530 0.001726241 0.002732111 ------------------------------------------------------------------- Cartesian Forces: Max 0.051463830 RMS 0.012939063 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 = 0.000004356 at pt 67 Maximum DWI gradient std dev = 0.003172150 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95405 # 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 0.723956 -0.709043 -0.640701 2 6 0 0.724143 0.709705 -0.640157 3 6 0 1.831483 1.408354 -0.096287 4 6 0 2.903796 0.707260 0.424792 5 6 0 2.903571 -0.708012 0.424310 6 6 0 1.831055 -1.408410 -0.097287 7 6 0 -0.561624 -1.331162 -0.901772 8 6 0 -0.561259 1.332348 -0.900693 9 1 0 1.820870 2.496749 -0.084221 10 1 0 3.755949 1.236106 0.849594 11 1 0 3.755543 -1.237419 0.848774 12 1 0 1.820103 -2.496811 -0.085969 13 16 0 -1.697423 -0.000057 0.274251 14 8 0 -1.384937 -0.001005 1.682596 15 8 0 -3.060584 0.000236 -0.188703 16 1 0 -0.658725 2.383750 -0.641427 17 1 0 -1.030370 1.158682 -1.872188 18 1 0 -1.030528 -1.156641 -1.873236 19 1 0 -0.659279 -2.382795 -0.643457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418749 0.000000 3 C 2.450791 1.417782 0.000000 4 C 2.809430 2.425904 1.383080 0.000000 5 C 2.425897 2.809434 2.428867 1.415272 0.000000 6 C 1.417773 2.450790 2.816763 2.428868 1.383081 7 C 1.451863 2.426268 3.725683 4.233683 3.762232 8 C 2.426242 1.451833 2.525482 3.762213 4.233645 9 H 3.433656 2.169194 1.088514 2.152694 3.420721 10 H 3.898406 3.418816 2.151262 1.089174 2.164950 11 H 3.418807 3.898409 3.405181 2.164951 1.089173 12 H 2.169188 3.433656 3.905194 3.420722 2.152694 13 S 2.683817 2.684005 3.817604 4.657700 4.657560 14 O 3.216591 3.216910 3.936506 4.525145 4.524870 15 O 3.876870 3.877024 5.091528 6.037391 6.037263 16 H 3.387798 2.171348 2.729416 4.079093 4.835777 17 H 2.842994 2.190388 3.377331 4.577943 4.922839 18 H 2.190365 2.842992 4.234129 4.922800 4.577895 19 H 2.171357 3.387835 4.569037 4.835814 4.079084 6 7 8 9 10 6 C 0.000000 7 C 2.525485 0.000000 8 C 3.725638 2.663510 0.000000 9 H 3.905194 4.582311 2.774346 0.000000 10 H 3.405182 5.319736 4.659512 2.491136 0.000000 11 H 2.151261 4.659521 5.319691 4.307836 2.473526 12 H 1.088515 2.774328 4.582261 4.993560 4.307835 13 S 3.817283 2.108295 2.108712 4.329080 5.621244 14 O 3.935909 3.020947 3.021533 4.431435 5.352854 15 O 5.091244 2.919912 2.920287 5.483802 7.005038 16 H 4.568979 3.725289 1.087274 2.543942 4.798914 17 H 4.234145 2.713071 1.092716 3.621715 5.506627 18 H 3.377282 1.092735 2.713138 4.967726 6.004115 19 H 2.729375 1.087288 3.725328 5.502166 5.900838 11 12 13 14 15 11 H 0.000000 12 H 2.491132 0.000000 13 S 5.621030 4.328570 0.000000 14 O 5.352431 4.430480 1.442596 0.000000 15 O 7.004837 5.483329 1.439630 2.511883 0.000000 16 H 5.900790 5.502090 2.756791 3.408156 3.413946 17 H 6.004157 4.967736 2.528801 3.755939 2.880605 18 H 5.506572 3.621667 2.528663 3.755668 2.880476 19 H 4.798884 2.543841 2.756333 3.407349 3.413489 16 17 18 19 16 H 0.000000 17 H 1.775861 0.000000 18 H 3.766956 2.315323 0.000000 19 H 4.766546 3.766902 1.775848 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458328 0.7165922 0.6668452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2447400299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284898657070E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002669886 0.001087722 0.007976728 2 6 0.002669081 -0.001097689 0.007975586 3 6 -0.002886771 -0.000472300 -0.004838277 4 6 0.002024958 -0.003629450 -0.001069804 5 6 0.002027620 0.003629535 -0.001067709 6 6 -0.002882620 0.000474852 -0.004839267 7 6 -0.029151307 0.021859927 0.028911356 8 6 -0.029168039 -0.021895867 0.028902321 9 1 -0.000067346 -0.000059872 -0.000099137 10 1 -0.000175306 0.000134537 0.000051234 11 1 -0.000175117 -0.000134394 0.000051012 12 1 -0.000066692 0.000059808 -0.000099559 13 16 0.046733980 0.000021579 -0.053242003 14 8 -0.000599915 0.000020818 -0.016183536 15 8 0.009738853 0.000005056 0.002675125 16 1 -0.002240600 -0.001785743 0.002891995 17 1 0.001894250 0.001608322 -0.000443639 18 1 0.001892685 -0.001608309 -0.000443295 19 1 -0.002237601 0.001781468 0.002890870 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242003 RMS 0.013247138 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 = 0.000003763 at pt 67 Maximum DWI gradient std dev = 0.002671497 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.19832 # 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 0.724893 -0.708680 -0.637114 2 6 0 0.725080 0.709338 -0.636570 3 6 0 1.830270 1.408201 -0.098382 4 6 0 2.904661 0.705747 0.424261 5 6 0 2.904438 -0.706498 0.423779 6 6 0 1.829843 -1.408256 -0.099383 7 6 0 -0.574208 -1.321632 -0.888997 8 6 0 -0.573850 1.322802 -0.887922 9 1 0 1.820587 2.496502 -0.084775 10 1 0 3.755058 1.236804 0.849812 11 1 0 3.754653 -1.238117 0.848991 12 1 0 1.819823 -2.496564 -0.086525 13 16 0 -1.689758 -0.000054 0.265460 14 8 0 -1.385046 -0.000998 1.677106 15 8 0 -3.057293 0.000238 -0.187898 16 1 0 -0.670539 2.374439 -0.626067 17 1 0 -1.021362 1.166887 -1.874098 18 1 0 -1.021527 -1.164846 -1.875145 19 1 0 -0.671078 -2.373507 -0.628102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418018 0.000000 3 C 2.448117 1.414036 0.000000 4 C 2.806868 2.424036 1.385971 0.000000 5 C 2.424029 2.806872 2.428671 1.412245 0.000000 6 C 1.414028 2.448116 2.816457 2.428671 1.385972 7 C 1.458362 2.424193 3.722711 4.235262 3.768654 8 C 2.424162 1.458334 2.531888 3.768637 4.235222 9 H 3.432028 2.167619 1.088429 2.154330 3.419440 10 H 3.895864 3.415892 2.152501 1.089169 2.163673 11 H 3.415883 3.895867 3.406430 2.163674 1.089169 12 H 2.167614 3.432028 3.904797 3.419440 2.154330 13 S 2.673450 2.673638 3.808695 4.651028 4.650889 14 O 3.210650 3.210966 3.934012 4.524456 4.524183 15 O 3.874183 3.874335 5.087105 6.034681 6.034556 16 H 3.384225 2.172654 2.732419 4.082864 4.834750 17 H 2.845574 2.188810 3.367967 4.572610 4.919524 18 H 2.188788 2.845570 4.232044 4.919486 4.572564 19 H 2.172663 3.384267 4.564938 4.834788 4.082853 6 7 8 9 10 6 C 0.000000 7 C 2.531888 0.000000 8 C 3.722662 2.644435 0.000000 9 H 3.904796 4.578206 2.784951 0.000000 10 H 3.406430 5.320865 4.665465 2.490475 0.000000 11 H 2.152499 4.665471 5.320819 4.308121 2.474921 12 H 1.088430 2.784926 4.578151 4.993067 4.308120 13 S 3.808377 2.079373 2.079781 4.321803 5.614028 14 O 3.933421 2.997736 2.998308 4.429200 5.351377 15 O 5.086825 2.899067 2.899430 5.480482 7.001004 16 H 4.564875 3.706664 1.088052 2.552177 4.801910 17 H 4.232062 2.713503 1.094129 3.611957 5.498978 18 H 3.367921 1.094149 2.713561 4.968753 6.000756 19 H 2.732372 1.088067 3.706705 5.497325 5.899937 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 S 5.613815 4.321298 0.000000 14 O 5.350957 4.428254 1.444159 0.000000 15 O 7.000805 5.480014 1.440724 2.504925 0.000000 16 H 5.899888 5.497243 2.733467 3.384941 3.394910 17 H 6.000798 4.968765 2.527096 3.755965 2.889525 18 H 5.498925 3.611912 2.526947 3.755686 2.889388 19 H 4.801875 2.552065 2.733028 3.384159 3.394476 16 17 18 19 16 H 0.000000 17 H 1.771678 0.000000 18 H 3.769606 2.331733 0.000000 19 H 4.747946 3.769562 1.771664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628589 0.7185419 0.6681875 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5721297603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000082 0.000000 0.000276 Rot= 1.000000 0.000000 0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345090049072E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001479475 0.000498667 0.008402619 2 6 0.001478260 -0.000509010 0.008402231 3 6 -0.002614952 -0.000213177 -0.004712740 4 6 0.001918941 -0.003244745 -0.001373542 5 6 0.001921628 0.003245130 -0.001371687 6 6 -0.002610597 0.000215397 -0.004713716 7 6 -0.028292230 0.021695883 0.029272270 8 6 -0.028311639 -0.021735581 0.029266221 9 1 -0.000043117 -0.000035098 -0.000114264 10 1 -0.000166781 0.000134545 0.000031949 11 1 -0.000166559 -0.000134379 0.000031722 12 1 -0.000042434 0.000035029 -0.000114695 13 16 0.046509613 0.000024485 -0.053779027 14 8 -0.000045132 0.000022030 -0.017274848 15 8 0.010313014 0.000005633 0.002211955 16 1 -0.002300729 -0.001792420 0.003003642 17 1 0.001636174 0.001566458 -0.000085258 18 1 0.001634680 -0.001566705 -0.000085261 19 1 -0.002297615 0.001787856 0.003002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.053779027 RMS 0.013248901 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 = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002285187 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.44258 # 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 0.725317 -0.708545 -0.633314 2 6 0 0.725504 0.709198 -0.632770 3 6 0 1.829166 1.408161 -0.100425 4 6 0 2.905479 0.704399 0.423585 5 6 0 2.905257 -0.705150 0.423104 6 6 0 1.828741 -1.408215 -0.101426 7 6 0 -0.586441 -1.312190 -0.876036 8 6 0 -0.586092 1.313342 -0.874962 9 1 0 1.820425 2.496381 -0.085427 10 1 0 3.754215 1.237498 0.849909 11 1 0 3.753811 -1.238810 0.849087 12 1 0 1.819664 -2.496443 -0.087179 13 16 0 -1.682121 -0.000049 0.256563 14 8 0 -1.384960 -0.000990 1.671237 15 8 0 -3.053808 0.000240 -0.187259 16 1 0 -0.682672 2.365094 -0.610044 17 1 0 -1.013663 1.174942 -1.874141 18 1 0 -1.013835 -1.172903 -1.875188 19 1 0 -0.683193 -2.364187 -0.612086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417743 0.000000 3 C 2.445996 1.410677 0.000000 4 C 2.804737 2.422437 1.388639 0.000000 5 C 2.422430 2.804741 2.428608 1.409548 0.000000 6 C 1.410669 2.445996 2.816376 2.428608 1.388639 7 C 1.464244 2.422063 3.719817 4.236644 3.774681 8 C 2.422027 1.464217 2.538183 3.774666 4.236603 9 H 3.430888 2.166209 1.088359 2.155838 3.418371 10 H 3.893745 3.413287 2.153619 1.089174 2.162585 11 H 3.413278 3.893749 3.407680 2.162586 1.089173 12 H 2.166204 3.430888 3.904638 3.418371 2.155837 13 S 2.662631 2.662818 3.799952 4.644375 4.644237 14 O 3.203881 3.204195 3.931297 4.523502 4.523232 15 O 3.870805 3.870956 5.082639 6.031756 6.031631 16 H 3.380863 2.173814 2.735829 4.086701 4.833945 17 H 2.848022 2.186921 3.358889 4.567344 4.916301 18 H 2.186900 2.848018 4.230169 4.916263 4.567300 19 H 2.173822 3.380909 4.561179 4.833984 4.086686 6 7 8 9 10 6 C 0.000000 7 C 2.538178 0.000000 8 C 3.719765 2.625532 0.000000 9 H 3.904637 4.574197 2.795402 0.000000 10 H 3.407680 5.321756 4.671102 2.489816 0.000000 11 H 2.153617 4.671105 5.321709 4.308474 2.476308 12 H 1.088360 2.795370 4.574137 4.992824 4.308473 13 S 3.799637 2.050612 2.051006 4.314736 5.606900 14 O 3.930711 2.974134 2.974691 4.426874 5.349724 15 O 5.082362 2.878331 2.878679 5.477156 6.996835 16 H 4.561113 3.688148 1.088895 2.560850 4.805091 17 H 4.230187 2.713772 1.095595 3.602465 5.491541 18 H 3.358846 1.095615 2.713822 4.969901 5.997540 19 H 2.735776 1.088911 3.688190 5.492776 5.899166 11 12 13 14 15 11 H 0.000000 12 H 2.489811 0.000000 13 S 5.606689 4.314237 0.000000 14 O 5.349307 4.425938 1.445548 0.000000 15 O 6.996638 5.476694 1.441702 2.497812 0.000000 16 H 5.899116 5.492688 2.709946 3.360923 3.375436 17 H 5.997581 4.969914 2.523359 3.753716 2.896151 18 H 5.491491 3.602423 2.523203 3.753431 2.896007 19 H 4.805050 2.560725 2.709530 3.360169 3.375027 16 17 18 19 16 H 0.000000 17 H 1.767472 0.000000 18 H 3.771960 2.347845 0.000000 19 H 4.729281 3.771926 1.767458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802389 0.7205721 0.6695315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9125458628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404531599597E-01 A.U. after 15 cycles NFock= 14 Conv=0.88D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333462 0.000064153 0.008743473 2 6 0.000331639 -0.000074908 0.008743878 3 6 -0.002332937 0.000039202 -0.004493218 4 6 0.001763674 -0.002810830 -0.001689790 5 6 0.001766392 0.002811567 -0.001688173 6 6 -0.002328314 -0.000037388 -0.004494201 7 6 -0.026868920 0.020906737 0.029051025 8 6 -0.026890734 -0.020949641 0.029048602 9 1 -0.000020135 -0.000010894 -0.000133624 10 1 -0.000152924 0.000129595 0.000004414 11 1 -0.000152671 -0.000129394 0.000004194 12 1 -0.000019421 0.000010816 -0.000134055 13 16 0.045256264 0.000027129 -0.053175305 14 8 0.000581036 0.000022967 -0.018036618 15 8 0.010649369 0.000006229 0.001617406 16 1 -0.002304641 -0.001752797 0.003071018 17 1 0.001345816 0.001509003 0.000245838 18 1 0.001344517 -0.001509549 0.000245418 19 1 -0.002301470 0.001748003 0.003069719 ------------------------------------------------------------------- Cartesian Forces: Max 0.053175305 RMS 0.012979317 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= -0.0000982137 Current lowest Hessian eigenvalue = 0.0004002432 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994899 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68685 # 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 0.725248 -0.708575 -0.629255 2 6 0 0.725434 0.709223 -0.628711 3 6 0 1.828156 1.408230 -0.102416 4 6 0 2.906243 0.703211 0.422742 5 6 0 2.906022 -0.703962 0.422262 6 6 0 1.827733 -1.408283 -0.103417 7 6 0 -0.598307 -1.302937 -0.862887 8 6 0 -0.597969 1.304068 -0.861814 9 1 0 1.820374 2.496381 -0.086215 10 1 0 3.753432 1.238176 0.849838 11 1 0 3.753029 -1.239486 0.849015 12 1 0 1.819617 -2.496444 -0.087970 13 16 0 -1.674535 -0.000044 0.247576 14 8 0 -1.384646 -0.000982 1.664978 15 8 0 -3.050139 0.000242 -0.186824 16 1 0 -0.695062 2.355783 -0.593260 17 1 0 -1.007297 1.182944 -1.872447 18 1 0 -1.007475 -1.180909 -1.873497 19 1 0 -0.695567 -2.354902 -0.595310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417798 0.000000 3 C 2.444346 1.407691 0.000000 4 C 2.802958 2.421057 1.391084 0.000000 5 C 2.421050 2.802963 2.428670 1.407173 0.000000 6 C 1.407682 2.444347 2.816514 2.428670 1.391084 7 C 1.469574 2.419900 3.717051 4.237846 3.780304 8 C 2.419860 1.469548 2.544330 3.780292 4.237804 9 H 3.430152 2.164978 1.088300 2.157223 3.417511 10 H 3.891973 3.410963 2.154621 1.089186 2.161671 11 H 3.410954 3.891976 3.408924 2.161673 1.089186 12 H 2.164973 3.430152 3.904710 3.417510 2.157222 13 S 2.651379 2.651563 3.791381 4.637756 4.637620 14 O 3.196224 3.196535 3.928315 4.522253 4.521986 15 O 3.866745 3.866893 5.078121 6.028617 6.028494 16 H 3.377702 2.174908 2.739601 4.090557 4.833335 17 H 2.850454 2.184868 3.350158 4.562218 4.913265 18 H 2.184850 2.850450 4.228613 4.913228 4.562176 19 H 2.174916 3.377754 4.557772 4.833375 4.090538 6 7 8 9 10 6 C 0.000000 7 C 2.544320 0.000000 8 C 3.716994 2.607006 0.000000 9 H 3.904710 4.570345 2.805627 0.000000 10 H 3.408923 5.322435 4.676407 2.489175 0.000000 11 H 2.154620 4.676405 5.322385 4.308888 2.477662 12 H 1.088301 2.805586 4.570279 4.992826 4.308887 13 S 3.791070 2.022109 2.022486 4.307893 5.599887 14 O 3.927735 2.950173 2.950711 4.424439 5.347879 15 O 5.077848 2.857764 2.858096 5.473822 6.992547 16 H 4.557701 3.669917 1.089794 2.569880 4.808397 17 H 4.228631 2.714054 1.097087 3.593252 5.484380 18 H 3.350118 1.097106 2.714095 4.971274 5.994561 19 H 2.739542 1.089810 3.669961 5.488541 5.898495 11 12 13 14 15 11 H 0.000000 12 H 2.489170 0.000000 13 S 5.599678 4.307401 0.000000 14 O 5.347467 4.423512 1.446743 0.000000 15 O 6.992352 5.473366 1.442564 2.490590 0.000000 16 H 5.898444 5.488446 2.686316 3.336092 3.355614 17 H 5.994600 4.971288 2.517770 3.749327 2.900571 18 H 5.484333 3.593215 2.517610 3.749039 2.900423 19 H 4.808351 2.569743 2.685924 3.335367 3.355231 16 17 18 19 16 H 0.000000 17 H 1.763337 0.000000 18 H 3.774228 2.363853 0.000000 19 H 4.710685 3.774203 1.763323 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979424 0.7226850 0.6708736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2652594823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000142 0.000000 0.000374 Rot= 1.000000 0.000000 -0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462131976417E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000709240 -0.000229743 0.009007149 2 6 -0.000711820 0.000218519 0.009008397 3 6 -0.002064523 0.000268411 -0.004203277 4 6 0.001573727 -0.002364060 -0.002009913 5 6 0.001576508 0.002365180 -0.002008509 6 6 -0.002059542 -0.000267049 -0.004204280 7 6 -0.024988428 0.019537134 0.028294913 8 6 -0.025012285 -0.019582562 0.028296592 9 1 0.000000154 0.000011326 -0.000156649 10 1 -0.000134679 0.000120331 -0.000031055 11 1 -0.000134398 -0.000120084 -0.000031253 12 1 0.000000901 -0.000011413 -0.000157074 13 16 0.043070440 0.000029338 -0.051514914 14 8 0.001258281 0.000023637 -0.018448528 15 8 0.010741065 0.000006857 0.000905691 16 1 -0.002253394 -0.001669929 0.003096595 17 1 0.001049230 0.001449911 0.000530894 18 1 0.001048222 -0.001450774 0.000530015 19 1 -0.002250221 0.001664970 0.003095207 ------------------------------------------------------------------- Cartesian Forces: Max 0.051514914 RMS 0.012465420 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786729 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 2.93111 # 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 0.724703 -0.708722 -0.624881 2 6 0 0.724887 0.709365 -0.624335 3 6 0 1.827218 1.408406 -0.104355 4 6 0 2.906949 0.702176 0.421702 5 6 0 2.906730 -0.702926 0.421222 6 6 0 1.826798 -1.408458 -0.105357 7 6 0 -0.609786 -1.293993 -0.849548 8 6 0 -0.609460 1.295102 -0.848473 9 1 0 1.820426 2.496500 -0.087185 10 1 0 3.752724 1.238824 0.849538 11 1 0 3.752323 -1.240133 0.848714 12 1 0 1.819674 -2.496564 -0.088942 13 16 0 -1.667030 -0.000039 0.238516 14 8 0 -1.384066 -0.000974 1.658316 15 8 0 -3.046292 0.000245 -0.186642 16 1 0 -0.707643 2.346583 -0.575585 17 1 0 -1.002243 1.191051 -1.869146 18 1 0 -1.002426 -1.189021 -1.870202 19 1 0 -0.708129 -2.345730 -0.577643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418087 0.000000 3 C 2.443096 1.405051 0.000000 4 C 2.801458 2.419843 1.393311 0.000000 5 C 2.419836 2.801462 2.428847 1.405102 0.000000 6 C 1.405043 2.443096 2.816864 2.428847 1.393311 7 C 1.474408 2.417750 3.714466 4.238891 3.785512 8 C 2.417705 1.474384 2.550283 3.785503 4.238848 9 H 3.429749 2.163929 1.088251 2.158494 3.416850 10 H 3.890470 3.408875 2.155515 1.089206 2.160916 11 H 3.408865 3.890474 3.410151 2.160917 1.089206 12 H 2.163924 3.429749 3.905007 3.416849 2.158493 13 S 2.639711 2.639893 3.782994 4.631194 4.631060 14 O 3.187601 3.187908 3.925010 4.520669 4.520405 15 O 3.862006 3.862152 5.073538 6.025269 6.025149 16 H 3.374749 2.176006 2.743674 4.094378 4.832889 17 H 2.853013 2.182786 3.341793 4.557276 4.910500 18 H 2.182771 2.853009 4.227496 4.910465 4.557237 19 H 2.176013 3.374807 4.554725 4.832930 4.094355 6 7 8 9 10 6 C 0.000000 7 C 2.550267 0.000000 8 C 3.714406 2.589096 0.000000 9 H 3.905006 4.566724 2.815539 0.000000 10 H 3.410150 5.322927 4.681352 2.488569 0.000000 11 H 2.155513 4.681346 5.322876 4.309358 2.478958 12 H 1.088252 2.815488 4.566651 4.993064 4.309356 13 S 3.782688 1.993982 1.994340 4.301295 5.593020 14 O 3.924436 2.925882 2.926400 4.421868 5.345824 15 O 5.073269 2.837438 2.837750 5.470478 6.988159 16 H 4.554650 3.652181 1.090742 2.579175 4.811754 17 H 4.227514 2.714599 1.098580 3.584278 5.477521 18 H 3.341757 1.098599 2.714631 4.972998 5.991900 19 H 2.743608 1.090759 3.652225 5.484646 5.897889 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 S 5.592814 4.300810 0.000000 14 O 5.345416 4.420953 1.447723 0.000000 15 O 6.987966 5.470029 1.443302 2.483317 0.000000 16 H 5.897835 5.484543 2.662671 3.310420 3.335545 17 H 5.991938 4.973012 2.510553 3.742953 2.902925 18 H 5.477477 3.584244 2.510391 3.742665 2.902777 19 H 4.811702 2.579024 2.662306 3.309726 3.335189 16 17 18 19 16 H 0.000000 17 H 1.759358 0.000000 18 H 3.776694 2.380072 0.000000 19 H 4.692313 3.776679 1.759345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159270 0.7248843 0.6722088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6293066478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000170 0.000000 0.000420 Rot= 1.000000 0.000000 -0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516916342630E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001613163 -0.000408500 0.009193595 2 6 -0.001616605 0.000396733 0.009195703 3 6 -0.001823625 0.000463669 -0.003859856 4 6 0.001362600 -0.001930566 -0.002325908 5 6 0.001365447 0.001932114 -0.002324661 6 6 -0.001818181 -0.000462831 -0.003860927 7 6 -0.022730808 0.017633374 0.027041814 8 6 -0.022756244 -0.017680483 0.027047877 9 1 0.000016996 0.000030476 -0.000182372 10 1 -0.000112584 0.000107539 -0.000074050 11 1 -0.000112263 -0.000107241 -0.000074209 12 1 0.000017783 -0.000030559 -0.000182785 13 16 0.040031515 0.000031000 -0.048873782 14 8 0.001966010 0.000024013 -0.018491344 15 8 0.010583043 0.000007493 0.000091523 16 1 -0.002148649 -0.001547203 0.003082081 17 1 0.000767452 0.001399689 0.000759025 18 1 0.000766809 -0.001400876 0.000757679 19 1 -0.002145532 0.001542158 0.003080598 ------------------------------------------------------------------- Cartesian Forces: Max 0.048873782 RMS 0.011729956 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652386 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17537 # 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 0.723690 -0.708951 -0.620116 2 6 0 0.723872 0.709587 -0.619570 3 6 0 1.826328 1.408685 -0.106246 4 6 0 2.907595 0.701283 0.420426 5 6 0 2.907377 -0.702032 0.419948 6 6 0 1.825911 -1.408737 -0.107248 7 6 0 -0.620849 -1.285507 -0.836014 8 6 0 -0.620535 1.286592 -0.834934 9 1 0 1.820574 2.496734 -0.088387 10 1 0 3.752112 1.239433 0.848930 11 1 0 3.751713 -1.240740 0.848105 12 1 0 1.819827 -2.496798 -0.090147 13 16 0 -1.659648 -0.000033 0.229399 14 8 0 -1.383168 -0.000964 1.651229 15 8 0 -3.042278 0.000248 -0.186780 16 1 0 -0.720328 2.337587 -0.556846 17 1 0 -0.998445 1.199490 -1.864357 18 1 0 -0.998630 -1.197467 -1.865421 19 1 0 -0.720796 -2.336766 -0.558913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418538 0.000000 3 C 2.442182 1.402729 0.000000 4 C 2.800166 2.418741 1.395327 0.000000 5 C 2.418733 2.800171 2.429130 1.403315 0.000000 6 C 1.402721 2.442184 2.817422 2.429128 1.395326 7 C 1.478788 2.415683 3.712130 4.239799 3.790285 8 C 2.415633 1.478766 2.555981 3.790280 4.239755 9 H 3.429622 2.163054 1.088211 2.159664 3.416379 10 H 3.889169 3.406972 2.156304 1.089233 2.160298 11 H 3.406963 3.889172 3.411354 2.160300 1.089233 12 H 2.163049 3.429622 3.905521 3.416379 2.159663 13 S 2.627650 2.627827 3.774808 4.624721 4.624590 14 O 3.177909 3.178211 3.921313 4.518703 4.518443 15 O 3.856586 3.856728 5.068876 6.021722 6.021603 16 H 3.372030 2.177162 2.747974 4.098095 4.832562 17 H 2.855876 2.180797 3.333776 4.552537 4.908083 18 H 2.180784 2.855874 4.226952 4.908049 4.552500 19 H 2.177169 3.372093 4.552049 4.832604 4.098068 6 7 8 9 10 6 C 0.000000 7 C 2.555958 0.000000 8 C 3.712065 2.572100 0.000000 9 H 3.905520 4.563424 2.825029 0.000000 10 H 3.411353 5.323264 4.685901 2.488013 0.000000 11 H 2.156301 4.685889 5.323212 4.309875 2.480173 12 H 1.088212 2.824967 4.563344 4.993532 4.309873 13 S 3.774507 1.966381 1.966714 4.294971 5.586344 14 O 3.920747 2.901303 2.901796 4.419132 5.343535 15 O 5.068612 2.817444 2.817733 5.467124 6.983695 16 H 4.551969 3.635195 1.091734 2.588622 4.815067 17 H 4.226969 2.715747 1.100051 3.575441 5.470951 18 H 3.333743 1.100068 2.715771 4.975227 5.989635 19 H 2.747900 1.091750 3.635239 5.481120 5.897298 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 S 5.586142 4.294495 0.000000 14 O 5.343131 4.418229 1.448462 0.000000 15 O 6.983505 5.466684 1.443908 2.476070 0.000000 16 H 5.897242 5.481010 2.639123 3.283866 3.315351 17 H 5.989672 4.975240 2.501971 3.734762 2.903394 18 H 5.470910 3.575410 2.501813 3.734477 2.903249 19 H 4.815009 2.588458 2.638787 3.283204 3.315025 16 17 18 19 16 H 0.000000 17 H 1.755619 0.000000 18 H 3.779739 2.396957 0.000000 19 H 4.674353 3.779732 1.755607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341325 0.7271745 0.6735298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0033796202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000194 0.000000 0.000464 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568012261920E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002357507 -0.000500067 0.009295962 2 6 -0.002361836 0.000487702 0.009298990 3 6 -0.001616640 0.000618198 -0.003474732 4 6 0.001143488 -0.001528468 -0.002629724 5 6 0.001146476 0.001530451 -0.002628577 6 6 -0.001610626 -0.000617893 -0.003475878 7 6 -0.020161596 0.015249119 0.025326989 8 6 -0.020187981 -0.015296867 0.025337470 9 1 0.000030163 0.000045951 -0.000209442 10 1 -0.000086904 0.000092023 -0.000124206 11 1 -0.000086555 -0.000091655 -0.000124315 12 1 0.000030998 -0.000046044 -0.000209841 13 16 0.036213739 0.000031840 -0.045330557 14 8 0.002681685 0.000024095 -0.018146262 15 8 0.010171230 0.000008141 -0.000808850 16 1 -0.001992498 -0.001388580 0.003028159 17 1 0.000517054 0.001365453 0.000925009 18 1 0.000516807 -0.001366931 0.000923209 19 1 -0.001989497 0.001383533 0.003026595 ------------------------------------------------------------------- Cartesian Forces: Max 0.045330557 RMS 0.010795463 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592452 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41962 # 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 0.722205 -0.709236 -0.614867 2 6 0 0.722384 0.709865 -0.614318 3 6 0 1.825463 1.409065 -0.108089 4 6 0 2.908180 0.700520 0.418863 5 6 0 2.907964 -0.701268 0.418385 6 6 0 1.825049 -1.409118 -0.109092 7 6 0 -0.631444 -1.277674 -0.822277 8 6 0 -0.631146 1.278732 -0.821191 9 1 0 1.820812 2.497081 -0.089886 10 1 0 3.751625 1.239988 0.847903 11 1 0 3.751229 -1.241292 0.847078 12 1 0 1.820071 -2.497145 -0.091648 13 16 0 -1.652445 -0.000026 0.220250 14 8 0 -1.381883 -0.000954 1.643698 15 8 0 -3.038109 0.000251 -0.187327 16 1 0 -0.733008 2.328914 -0.536814 17 1 0 -0.995808 1.208576 -1.858177 18 1 0 -0.995993 -1.206564 -1.859255 19 1 0 -0.733456 -2.328127 -0.538892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419101 0.000000 3 C 2.441557 1.400690 0.000000 4 C 2.799017 2.417696 1.397137 0.000000 5 C 2.417687 2.799023 2.429504 1.401789 0.000000 6 C 1.400681 2.441559 2.818184 2.429502 1.397135 7 C 1.482736 2.413796 3.710125 4.240592 3.794587 8 C 2.413740 1.482717 2.561333 3.794587 4.240547 9 H 3.429724 2.162340 1.088177 2.160746 3.416090 10 H 3.888001 3.405205 2.156990 1.089266 2.159798 11 H 3.405194 3.888006 3.412523 2.159800 1.089266 12 H 2.162333 3.429725 3.906249 3.416089 2.160745 13 S 2.615217 2.615389 3.766853 4.618388 4.618259 14 O 3.167012 3.167308 3.917139 4.516296 4.516040 15 O 3.850470 3.850608 5.064125 6.017989 6.017873 16 H 3.369584 2.178416 2.752399 4.101614 4.832296 17 H 2.859265 2.179010 3.326045 4.547983 4.906085 18 H 2.179001 2.859264 4.227141 4.906053 4.547950 19 H 2.178423 3.369652 4.549754 4.832340 4.101583 6 7 8 9 10 6 C 0.000000 7 C 2.561302 0.000000 8 C 3.710056 2.556406 0.000000 9 H 3.906248 4.560562 2.833951 0.000000 10 H 3.412520 5.323478 4.689995 2.487522 0.000000 11 H 2.156987 4.689978 5.323424 4.310434 2.481280 12 H 1.088178 2.833876 4.560476 4.994226 4.310432 13 S 3.766559 1.939508 1.939812 4.288967 5.579924 14 O 3.916582 2.876492 2.876956 4.416192 5.340986 15 O 5.063867 2.797908 2.798172 5.463768 6.979193 16 H 4.549669 3.619293 1.092763 2.598080 4.818209 17 H 4.227157 2.717957 1.101472 3.566574 5.464611 18 H 3.326016 1.101488 2.717975 4.978157 5.987838 19 H 2.752318 1.092778 3.619335 5.478003 5.896659 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 S 5.579726 4.288501 0.000000 14 O 5.340588 4.415303 1.448933 0.000000 15 O 6.979006 5.463337 1.444363 2.468954 0.000000 16 H 5.896601 5.477886 2.615812 3.256372 3.295194 17 H 5.987873 4.978169 2.492338 3.724935 2.902203 18 H 5.464573 3.566546 2.492188 3.724659 2.902065 19 H 4.818145 2.597901 2.615509 3.255746 3.294900 16 17 18 19 16 H 0.000000 17 H 1.752205 0.000000 18 H 3.783863 2.415141 0.000000 19 H 4.657041 3.783862 1.752195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524679 0.7295614 0.6748258 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3855361210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614657668954E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002929706 -0.000530094 0.009301291 2 6 -0.002934887 0.000517097 0.009305255 3 6 -0.001444171 0.000727946 -0.003055826 4 6 0.000930318 -0.001169750 -0.002912824 5 6 0.000933497 0.001172180 -0.002911711 6 6 -0.001437488 -0.000728197 -0.003057093 7 6 -0.017344598 0.012455633 0.023191790 8 6 -0.017371122 -0.012502756 0.023206412 9 1 0.000039750 0.000057347 -0.000236054 10 1 -0.000057641 0.000074602 -0.000181005 11 1 -0.000057261 -0.000074152 -0.000181051 12 1 0.000040644 -0.000057450 -0.000236437 13 16 0.031701874 0.000031622 -0.040981049 14 8 0.003378367 0.000023858 -0.017396122 15 8 0.009503176 0.000008777 -0.001775857 16 1 -0.001787554 -0.001199073 0.002934338 17 1 0.000310691 0.001350815 0.001027722 18 1 0.000310841 -0.001352531 0.001025512 19 1 -0.001784732 0.001194126 0.002932709 ------------------------------------------------------------------- Cartesian Forces: Max 0.040981049 RMS 0.009689213 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001615721 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66385 # 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 0.720230 -0.709562 -0.609010 2 6 0 0.720406 0.710182 -0.608458 3 6 0 1.824592 1.409548 -0.109881 4 6 0 2.908707 0.699876 0.416938 5 6 0 2.908493 -0.700622 0.416461 6 6 0 1.824183 -1.409601 -0.110885 7 6 0 -0.641488 -1.270755 -0.808337 8 6 0 -0.641206 1.271783 -0.807240 9 1 0 1.821139 2.497540 -0.091759 10 1 0 3.751314 1.240475 0.846298 11 1 0 3.750921 -1.241775 0.845473 12 1 0 1.820405 -2.497605 -0.093524 13 16 0 -1.645506 -0.000019 0.211102 14 8 0 -1.380122 -0.000943 1.635703 15 8 0 -3.033810 0.000256 -0.188412 16 1 0 -0.745514 2.320727 -0.515199 17 1 0 -0.994197 1.218742 -1.850683 18 1 0 -0.994379 -1.216743 -1.851778 19 1 0 -0.745942 -2.319976 -0.517290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419745 0.000000 3 C 2.441182 1.398899 0.000000 4 C 2.797949 2.416652 1.398742 0.000000 5 C 2.416643 2.797955 2.429958 1.400499 0.000000 6 C 1.398891 2.441185 2.819149 2.429955 1.398739 7 C 1.486252 2.412223 3.708560 4.241294 3.798361 8 C 2.412164 1.486236 2.566213 3.798365 4.241249 9 H 3.430022 2.161768 1.088149 2.161752 3.415973 10 H 3.886906 3.403517 2.157573 1.089304 2.159391 11 H 3.403507 3.886911 3.413643 2.159393 1.089304 12 H 2.161761 3.430023 3.907190 3.415972 2.161751 13 S 2.602450 2.602615 3.759188 4.612275 4.612150 14 O 3.154735 3.155024 3.912383 4.513379 4.513127 15 O 3.843639 3.843770 5.059283 6.014102 6.013989 16 H 3.367470 2.179787 2.756805 4.104798 4.832009 17 H 2.863454 2.177526 3.318489 4.543565 4.904578 18 H 2.177520 2.863455 4.228263 4.904548 4.543534 19 H 2.179795 3.367543 4.547854 4.832054 4.104764 6 7 8 9 10 6 C 0.000000 7 C 2.566174 0.000000 8 C 3.708487 2.542539 0.000000 9 H 3.907189 4.558296 2.842101 0.000000 10 H 3.413640 5.323608 4.693549 2.487114 0.000000 11 H 2.157569 4.693526 5.323553 4.311026 2.482251 12 H 1.088150 2.842013 4.558203 4.995146 4.311023 13 S 3.758902 1.913656 1.913928 4.283358 5.573865 14 O 3.911835 2.851549 2.851982 4.413005 5.338156 15 O 5.059032 2.779025 2.779259 5.460430 6.974717 16 H 4.547764 3.604926 1.093824 2.607350 4.821004 17 H 4.228280 2.721853 1.102810 3.557423 5.458393 18 H 3.318463 1.102823 2.721866 4.982039 5.986580 19 H 2.756717 1.093839 3.604965 5.475348 5.895888 11 12 13 14 15 11 H 0.000000 12 H 2.487110 0.000000 13 S 5.573671 4.282905 0.000000 14 O 5.337764 4.412133 1.449109 0.000000 15 O 6.974534 5.460010 1.444644 2.462129 0.000000 16 H 5.895827 5.475224 2.592944 3.227887 3.275313 17 H 5.986614 4.982051 2.482044 3.713685 2.899634 18 H 5.458357 3.557397 2.481907 3.713420 2.899509 19 H 4.820934 2.607156 2.592677 3.227301 3.275054 16 17 18 19 16 H 0.000000 17 H 1.749209 0.000000 18 H 3.789733 2.435486 0.000000 19 H 4.640703 3.789735 1.749201 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2707884 0.7320494 0.6760791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7726226428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000226 -0.000001 0.000551 Rot= 1.000000 0.000000 -0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656237081175E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003320812 -0.000519608 0.009190796 2 6 -0.003326755 0.000505991 0.009195643 3 6 -0.001301833 0.000790446 -0.002608799 4 6 0.000738577 -0.000861719 -0.003165588 5 6 0.000741963 0.000864621 -0.003164456 6 6 -0.001294418 -0.000791310 -0.002610257 7 6 -0.014356568 0.009357571 0.020695501 8 6 -0.014382260 -0.009402575 0.020713588 9 1 0.000046025 0.000064323 -0.000259762 10 1 -0.000024565 0.000056170 -0.000243567 11 1 -0.000024141 -0.000055633 -0.000243535 12 1 0.000046994 -0.000064422 -0.000260132 13 16 0.026613374 0.000030140 -0.035958695 14 8 0.004021011 0.000023253 -0.016229949 15 8 0.008580990 0.000009356 -0.002783533 16 1 -0.001537759 -0.000985938 0.002799071 17 1 0.000157431 0.001355281 0.001069413 18 1 0.000157931 -0.001357153 0.001066878 19 1 -0.001535188 0.000981206 0.002797385 ------------------------------------------------------------------- Cartesian Forces: Max 0.035958695 RMS 0.008449712 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001737791 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90805 # 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 0.717735 -0.709920 -0.602396 2 6 0 0.717906 0.710531 -0.601841 3 6 0 1.823686 1.410132 -0.111610 4 6 0 2.909188 0.699340 0.414552 5 6 0 2.908977 -0.700084 0.414075 6 6 0 1.823283 -1.410186 -0.112615 7 6 0 -0.650842 -1.265109 -0.794210 8 6 0 -0.650578 1.266105 -0.793099 9 1 0 1.821558 2.498112 -0.094097 10 1 0 3.751261 1.240875 0.843886 11 1 0 3.750871 -1.242170 0.843062 12 1 0 1.820832 -2.498178 -0.095865 13 16 0 -1.638970 -0.000011 0.202014 14 8 0 -1.377767 -0.000931 1.627248 15 8 0 -3.029432 0.000261 -0.190217 16 1 0 -0.757573 2.313252 -0.491664 17 1 0 -0.993412 1.230559 -1.841936 18 1 0 -0.993589 -1.228577 -1.843053 19 1 0 -0.757980 -2.312541 -0.493770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420451 0.000000 3 C 2.441029 1.397325 0.000000 4 C 2.796902 2.415553 1.400138 0.000000 5 C 2.415543 2.796910 2.430475 1.399423 0.000000 6 C 1.397317 2.441032 2.820318 2.430472 1.400135 7 C 1.489305 2.411147 3.707580 4.241931 3.801515 8 C 2.411084 1.489293 2.570439 3.801524 4.241887 9 H 3.430491 2.161319 1.088123 2.162694 3.416017 10 H 3.885822 3.401857 2.158046 1.089346 2.159051 11 H 3.401846 3.885828 3.414696 2.159053 1.089346 12 H 2.161311 3.430491 3.908343 3.416016 2.162693 13 S 2.589422 2.589578 3.751913 4.606518 4.606397 14 O 3.140876 3.141155 3.906920 4.509877 4.509631 15 O 3.836080 3.836204 5.054371 6.010130 6.010021 16 H 3.365764 2.181260 2.760972 4.107442 4.831578 17 H 2.868788 2.176437 3.310939 4.539187 4.903632 18 H 2.176434 2.868791 4.230570 4.903602 4.539158 19 H 2.181267 3.365840 4.546355 4.831625 4.107405 6 7 8 9 10 6 C 0.000000 7 C 2.570392 0.000000 8 C 3.707504 2.531214 0.000000 9 H 3.908342 4.556836 2.849193 0.000000 10 H 3.414691 5.323704 4.696440 2.486807 0.000000 11 H 2.158042 4.696410 5.323648 4.311639 2.483046 12 H 1.088124 2.849091 4.556735 4.996291 4.311637 13 S 3.751637 1.889268 1.889502 4.278265 5.568338 14 O 3.906384 2.826663 2.827059 4.409526 5.335041 15 O 5.054129 2.761097 2.761299 5.457160 6.970386 16 H 4.546261 3.592714 1.094910 2.616133 4.823202 17 H 4.230586 2.728267 1.104019 3.547631 5.452125 18 H 3.310916 1.104030 2.728278 4.987195 5.985937 19 H 2.760877 1.094923 3.592749 5.473220 5.894857 11 12 13 14 15 11 H 0.000000 12 H 2.486804 0.000000 13 S 5.568150 4.277827 0.000000 14 O 5.334656 4.408673 1.448972 0.000000 15 O 6.970209 5.456754 1.444725 2.455845 0.000000 16 H 5.894794 5.473088 2.570843 3.198417 3.256093 17 H 5.985970 4.987206 2.471595 3.701288 2.896064 18 H 5.452092 3.547608 2.471476 3.701040 2.895957 19 H 4.823127 2.615924 2.570613 3.197873 3.255870 16 17 18 19 16 H 0.000000 17 H 1.746733 0.000000 18 H 3.798224 2.459137 0.000000 19 H 4.625794 3.798229 1.746727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888540 0.7346365 0.6772606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1592165386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000226 -0.000001 0.000593 Rot= 1.000000 0.000000 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692351264424E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003523026 -0.000484223 0.008940751 2 6 -0.003529516 0.000470086 0.008946369 3 6 -0.001180745 0.000804233 -0.002139345 4 6 0.000586758 -0.000608185 -0.003376534 5 6 0.000590394 0.000611540 -0.003375353 6 6 -0.001172577 -0.000805700 -0.002141063 7 6 -0.011305090 0.006116612 0.017932334 8 6 -0.011328769 -0.006157824 0.017952765 9 1 0.000049276 0.000066565 -0.000277227 10 1 0.000012572 0.000037750 -0.000310259 11 1 0.000013031 -0.000037113 -0.000310147 12 1 0.000050334 -0.000066673 -0.000277591 13 16 0.021130432 0.000027140 -0.030463404 14 8 0.004560942 0.000022255 -0.014655042 15 8 0.007419322 0.000009833 -0.003794088 16 1 -0.001250469 -0.000760148 0.002620341 17 1 0.000062296 0.001373139 0.001055806 18 1 0.000063058 -0.001375044 0.001053056 19 1 -0.001248222 0.000755756 0.002618632 ------------------------------------------------------------------- Cartesian Forces: Max 0.030463404 RMS 0.007135283 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001977984 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15218 # 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 0.714692 -0.710306 -0.594866 2 6 0 0.714857 0.710904 -0.594306 3 6 0 1.822717 1.410814 -0.113240 4 6 0 2.909653 0.698899 0.411572 5 6 0 2.909444 -0.699640 0.411096 6 6 0 1.822321 -1.410870 -0.114246 7 6 0 -0.659289 -1.261203 -0.779963 8 6 0 -0.659045 1.262166 -0.778834 9 1 0 1.822073 2.498792 -0.096987 10 1 0 3.751601 1.241165 0.840340 11 1 0 3.751217 -1.242453 0.839517 12 1 0 1.821358 -2.498859 -0.098759 13 16 0 -1.633048 -0.000003 0.193092 14 8 0 -1.374685 -0.000917 1.618396 15 8 0 -3.025078 0.000267 -0.192990 16 1 0 -0.768741 2.306805 -0.465896 17 1 0 -0.993159 1.244733 -1.832007 18 1 0 -0.993327 -1.242768 -1.833153 19 1 0 -0.769126 -2.306136 -0.468019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421210 0.000000 3 C 2.441073 1.395942 0.000000 4 C 2.795824 2.414345 1.401313 0.000000 5 C 2.414335 2.795833 2.431033 1.398540 0.000000 6 C 1.395933 2.441077 2.821684 2.431029 1.401309 7 C 1.491835 2.410799 3.707365 4.242535 3.803923 8 C 2.410735 1.491827 2.573763 3.803937 4.242491 9 H 3.431105 2.160971 1.088099 2.163579 3.416210 10 H 3.884698 3.400177 2.158400 1.089390 2.158750 11 H 3.400165 3.884705 3.415653 2.158753 1.089390 12 H 2.160962 3.431106 3.909700 3.416209 2.163578 13 S 2.576294 2.576440 3.745204 4.601339 4.601223 14 O 3.125261 3.125528 3.900632 4.505743 4.505502 15 O 3.827832 3.827947 5.049468 6.006215 6.006109 16 H 3.364545 2.182762 2.764565 4.109244 4.830825 17 H 2.875665 2.175821 3.303166 4.534702 4.903306 18 H 2.175821 2.875669 4.234349 4.903276 4.534674 19 H 2.182769 3.364623 4.545244 4.830873 4.109204 6 7 8 9 10 6 C 0.000000 7 C 2.573707 0.000000 8 C 3.707287 2.523370 0.000000 9 H 3.909699 4.556443 2.854838 0.000000 10 H 3.415647 5.323831 4.698506 2.486622 0.000000 11 H 2.158394 4.698471 5.323775 4.312255 2.483618 12 H 1.088100 2.854723 4.556338 4.997651 4.312253 13 S 3.744940 1.866994 1.867188 4.273871 5.563620 14 O 3.900111 2.802185 2.802540 4.405717 5.331693 15 O 5.049237 2.744595 2.744762 5.454055 6.966418 16 H 4.545147 3.583475 1.096007 2.623979 4.824452 17 H 4.234366 2.738244 1.105039 3.536734 5.445568 18 H 3.303146 1.105047 2.738253 4.993998 5.985970 19 H 2.764464 1.096020 3.583505 5.471683 5.893397 11 12 13 14 15 11 H 0.000000 12 H 2.486619 0.000000 13 S 5.563439 4.273451 0.000000 14 O 5.331316 4.404887 1.448531 0.000000 15 O 6.966247 5.453665 1.444579 2.450493 0.000000 16 H 5.893331 5.471545 2.550030 3.168126 3.238155 17 H 5.986004 4.994010 2.461676 3.688155 2.892018 18 H 5.445536 3.536713 2.461580 3.687928 2.891934 19 H 4.824373 2.623758 2.549839 3.167628 3.237971 16 17 18 19 16 H 0.000000 17 H 1.744884 0.000000 18 H 3.810420 2.487501 0.000000 19 H 4.612942 3.810423 1.744880 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062723 0.7373019 0.6783225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5359527586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000207 -0.000001 0.000631 Rot= 1.000000 0.000000 -0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722920751969E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.58D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.30D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003530490 -0.000433883 0.008526520 2 6 -0.003537219 0.000419445 0.008532663 3 6 -0.001067411 0.000769065 -0.001656606 4 6 0.000497004 -0.000409799 -0.003532236 5 6 0.000500883 0.000413580 -0.003531015 6 6 -0.001058578 -0.000771112 -0.001658670 7 6 -0.008348137 0.002977924 0.015052761 8 6 -0.008368570 -0.003013700 0.015073985 9 1 0.000049668 0.000063876 -0.000283955 10 1 0.000053565 0.000020570 -0.000377996 11 1 0.000054060 -0.000019832 -0.000377808 12 1 0.000050822 -0.000063991 -0.000284326 13 16 0.015541824 0.000022619 -0.024796451 14 8 0.004929707 0.000020837 -0.012721551 15 8 0.006061223 0.000010122 -0.004750136 16 1 -0.000940109 -0.000538480 0.002397693 17 1 0.000024561 0.001391753 0.000996975 18 1 0.000025456 -0.001393539 0.000994152 19 1 -0.000938261 0.000534548 0.002396002 ------------------------------------------------------------------- Cartesian Forces: Max 0.024796451 RMS 0.005832563 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 = 0.000001356 at pt 33 Maximum DWI gradient std dev = 0.002348887 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 4.39619 # 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 0.711112 -0.710711 -0.586316 2 6 0 0.711271 0.711294 -0.585749 3 6 0 1.821674 1.411578 -0.114702 4 6 0 2.910164 0.698546 0.407854 5 6 0 2.909960 -0.699283 0.407379 6 6 0 1.821287 -1.411635 -0.115711 7 6 0 -0.666532 -1.259553 -0.765753 8 6 0 -0.666307 1.260483 -0.764601 9 1 0 1.822684 2.499558 -0.100456 10 1 0 3.752541 1.241319 0.835249 11 1 0 3.752163 -1.242597 0.834429 12 1 0 1.821984 -2.499627 -0.102233 13 16 0 -1.628045 0.000005 0.184518 14 8 0 -1.370780 -0.000901 1.609334 15 8 0 -3.020939 0.000275 -0.197032 16 1 0 -0.778356 2.301761 -0.437802 17 1 0 -0.993018 1.261952 -1.821034 18 1 0 -0.993175 -1.260008 -1.822213 19 1 0 -0.778722 -2.301139 -0.439946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422006 0.000000 3 C 2.441286 1.394732 0.000000 4 C 2.794675 2.412994 1.402244 0.000000 5 C 2.412984 2.794685 2.431598 1.397829 0.000000 6 C 1.394723 2.441291 2.823214 2.431592 1.402240 7 C 1.493763 2.411427 3.708096 4.243143 3.805448 8 C 2.411363 1.493759 2.575897 3.805465 4.243100 9 H 3.431833 2.160703 1.088074 2.164402 3.416526 10 H 3.883498 3.398454 2.158621 1.089435 2.158460 11 H 3.398442 3.883506 3.416472 2.158464 1.089434 12 H 2.160693 3.431834 3.911224 3.416524 2.164401 13 S 2.563388 2.563522 3.739335 4.597084 4.596973 14 O 3.107891 3.108143 3.893477 4.501030 4.500796 15 O 3.819064 3.819167 5.044745 6.002621 6.002521 16 H 3.363861 2.184139 2.767124 4.109819 4.829521 17 H 2.884439 2.175719 3.294913 4.529923 4.903622 18 H 2.175721 2.884443 4.239851 4.903589 4.529896 19 H 2.184145 3.363939 4.544459 4.829571 4.109778 6 7 8 9 10 6 C 0.000000 7 C 2.575835 0.000000 8 C 3.708018 2.520036 0.000000 9 H 3.911223 4.557382 2.858578 0.000000 10 H 3.416465 5.324075 4.699585 2.486576 0.000000 11 H 2.158615 4.699546 5.324019 4.312844 2.483916 12 H 1.088075 2.858453 4.557274 4.999185 4.312841 13 S 3.739085 1.847704 1.847856 4.270422 5.560127 14 O 3.892974 2.778707 2.779019 4.401578 5.328296 15 O 5.044528 2.730173 2.730303 5.451277 6.963176 16 H 4.544360 3.578130 1.097093 2.630273 4.824337 17 H 4.239872 2.752854 1.105800 3.524235 5.438437 18 H 3.294896 1.105805 2.752864 5.002784 5.986699 19 H 2.767019 1.097104 3.578154 5.470763 5.891305 11 12 13 14 15 11 H 0.000000 12 H 2.486573 0.000000 13 S 5.559953 4.270022 0.000000 14 O 5.327929 4.400777 1.447856 0.000000 15 O 6.963013 5.450909 1.444207 2.446627 0.000000 16 H 5.891235 5.470622 2.531272 3.137513 3.222419 17 H 5.986735 5.002799 2.453163 3.674906 2.888196 18 H 5.438408 3.524217 2.453093 3.674705 2.888141 19 H 4.824257 2.630042 2.531120 3.137065 3.222274 16 17 18 19 16 H 0.000000 17 H 1.743736 0.000000 18 H 3.827394 2.521961 0.000000 19 H 4.602900 3.827394 1.743733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224631 0.7399842 0.6791924 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8879722779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000161 -0.000001 0.000660 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748289306656E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003346215 -0.000373911 0.007934602 2 6 -0.003352760 0.000359544 0.007940865 3 6 -0.000944887 0.000688081 -0.001178222 4 6 0.000492511 -0.000264027 -0.003619340 5 6 0.000496571 0.000268163 -0.003618154 6 6 -0.000935617 -0.000690616 -0.001180703 7 6 -0.005699590 0.000272863 0.012275265 8 6 -0.005715767 -0.000302007 0.012295501 9 1 0.000047188 0.000056405 -0.000274679 10 1 0.000096989 0.000006081 -0.000441429 11 1 0.000097509 -0.000005251 -0.000441186 12 1 0.000048431 -0.000056531 -0.000275074 13 16 0.010268752 0.000016973 -0.019374497 14 8 0.005039185 0.000019013 -0.010558965 15 8 0.004601409 0.000010117 -0.005569082 16 1 -0.000632619 -0.000343879 0.002136486 17 1 0.000034628 0.001390954 0.000908242 18 1 0.000035503 -0.001392465 0.000905503 19 1 -0.000631222 0.000340492 0.002134866 ------------------------------------------------------------------- Cartesian Forces: Max 0.019374497 RMS 0.004653551 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 = 0.000000903 at pt 33 Maximum DWI gradient std dev = 0.002840807 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 4.64005 # 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 0.707108 -0.711120 -0.576806 2 6 0 0.707259 0.711685 -0.576231 3 6 0 1.820580 1.412380 -0.115888 4 6 0 2.910843 0.698269 0.403286 5 6 0 2.910644 -0.699001 0.402813 6 6 0 1.820205 -1.412441 -0.116901 7 6 0 -0.672282 -1.260487 -0.751831 8 6 0 -0.672075 1.261385 -0.750655 9 1 0 1.823370 2.500363 -0.104369 10 1 0 3.754339 1.241325 0.828214 11 1 0 3.753969 -1.242590 0.827397 12 1 0 1.822689 -2.500434 -0.106152 13 16 0 -1.624304 0.000012 0.176543 14 8 0 -1.366106 -0.000884 1.600415 15 8 0 -3.017290 0.000285 -0.202599 16 1 0 -0.785682 2.298410 -0.407783 17 1 0 -0.992489 1.282518 -1.809270 18 1 0 -0.992633 -1.280593 -1.810487 19 1 0 -0.786030 -2.297834 -0.409951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422806 0.000000 3 C 2.441622 1.393690 0.000000 4 C 2.793458 2.411517 1.402915 0.000000 5 C 2.411508 2.793469 2.432122 1.397270 0.000000 6 C 1.393681 2.441628 2.824821 2.432115 1.402910 7 C 1.495044 2.413180 3.709853 4.243797 3.806026 8 C 2.413119 1.495043 2.576637 3.806045 4.243757 9 H 3.432617 2.160491 1.088047 2.165145 3.416917 10 H 3.882233 3.396716 2.158706 1.089476 2.158159 11 H 3.396705 3.882242 3.417111 2.158163 1.089476 12 H 2.160481 3.432618 3.912826 3.416915 2.165144 13 S 2.551220 2.551339 3.734638 4.594185 4.594080 14 O 3.089165 3.089399 3.885612 4.496024 4.495799 15 O 3.810153 3.810244 5.040488 5.999753 5.999660 16 H 3.363668 2.185164 2.768186 4.108842 4.827460 17 H 2.895202 2.176092 3.285995 4.524682 4.904505 18 H 2.176095 2.895202 4.247109 4.904469 4.524657 19 H 2.185169 3.363744 4.543851 4.827511 4.108802 6 7 8 9 10 6 C 0.000000 7 C 2.576572 0.000000 8 C 3.709777 2.521872 0.000000 9 H 3.912825 4.559768 2.860069 0.000000 10 H 3.417102 5.324527 4.699614 2.486670 0.000000 11 H 2.158701 4.699573 5.324472 4.313362 2.483915 12 H 1.088048 2.859939 4.559661 5.000796 4.313359 13 S 3.734404 1.832233 1.832348 4.268152 5.558357 14 O 3.885132 2.757001 2.757269 4.397190 5.325255 15 O 5.040287 2.718504 2.718598 5.449039 6.961158 16 H 4.543752 3.577287 1.098131 2.634387 4.822542 17 H 4.247136 2.772650 1.106244 3.509828 5.430506 18 H 3.285982 1.106247 2.772661 5.013615 5.988034 19 H 2.768079 1.098139 3.577304 5.470379 5.888434 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 S 5.558191 4.267775 0.000000 14 O 5.324900 4.396423 1.447094 0.000000 15 O 6.961004 5.448696 1.443662 2.444845 0.000000 16 H 5.888360 5.470236 2.515424 3.107492 3.209915 17 H 5.988075 5.013638 2.446929 3.662330 2.885365 18 H 5.430479 3.509816 2.446884 3.662156 2.885340 19 H 4.822464 2.634152 2.515308 3.107095 3.209808 16 17 18 19 16 H 0.000000 17 H 1.743264 0.000000 18 H 3.849632 2.563111 0.000000 19 H 4.596245 3.849629 1.743263 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3367827 0.7425637 0.6797816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1966484207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.000083 -0.000001 0.000669 Rot= 1.000000 0.000000 -0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769217476529E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002996480 -0.000307899 0.007184145 2 6 -0.003002417 0.000294090 0.007189997 3 6 -0.000797184 0.000571527 -0.000732867 4 6 0.000587382 -0.000164444 -0.003631130 5 6 0.000591483 0.000168826 -0.003630146 6 6 -0.000787878 -0.000574379 -0.000735798 7 6 -0.003579575 -0.001665483 0.009846745 8 6 -0.003591135 0.001643177 0.009864439 9 1 0.000041914 0.000045290 -0.000245485 10 1 0.000139404 -0.000004393 -0.000493171 11 1 0.000139940 0.000005284 -0.000492915 12 1 0.000043213 -0.000045421 -0.000245923 13 16 0.005794948 0.000011178 -0.014650538 14 8 0.004804432 0.000016885 -0.008390377 15 8 0.003195212 0.000009725 -0.006155603 16 1 -0.000364530 -0.000199125 0.001852872 17 1 0.000072074 0.001348058 0.000808443 18 1 0.000072790 -0.001349190 0.000805931 19 1 -0.000363594 0.000196296 0.001851380 ------------------------------------------------------------------- Cartesian Forces: Max 0.014650538 RMS 0.003698381 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003447146 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88382 # 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 0.702918 -0.711507 -0.566608 2 6 0 0.703060 0.712052 -0.566025 3 6 0 1.819517 1.413155 -0.116688 4 6 0 2.911876 0.698057 0.397840 5 6 0 2.911682 -0.698781 0.397368 6 6 0 1.819156 -1.413220 -0.117705 7 6 0 -0.676455 -1.263820 -0.738416 8 6 0 -0.676261 1.264688 -0.737217 9 1 0 1.824082 2.501132 -0.108356 10 1 0 3.757241 1.241200 0.819016 11 1 0 3.756880 -1.242449 0.818204 12 1 0 1.823425 -2.501206 -0.110147 13 16 0 -1.622037 0.000017 0.169376 14 8 0 -1.360982 -0.000866 1.592049 15 8 0 -3.014389 0.000295 -0.209775 16 1 0 -0.790314 2.296692 -0.376755 17 1 0 -0.991169 1.305941 -1.797025 18 1 0 -0.991302 -1.304031 -1.798284 19 1 0 -0.790650 -2.296162 -0.378949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423559 0.000000 3 C 2.442009 1.392812 0.000000 4 C 2.792226 2.409999 1.403335 0.000000 5 C 2.409990 2.792238 2.432561 1.396838 0.000000 6 C 1.392804 2.442016 2.826375 2.432552 1.403331 7 C 1.495740 2.415958 3.712495 4.244544 3.805786 8 C 2.415903 1.495741 2.576045 3.805805 4.244506 9 H 3.433374 2.160315 1.088019 2.165782 3.417321 10 H 3.880968 3.395049 2.158676 1.089512 2.157842 11 H 3.395039 3.880977 3.417547 2.157846 1.089512 12 H 2.160305 3.433376 3.914368 3.417317 2.165782 13 S 2.540345 2.540450 3.731365 4.593018 4.592920 14 O 3.069934 3.070148 3.877475 4.491319 4.491103 15 O 3.801626 3.801702 5.037011 5.998056 5.997971 16 H 3.363785 2.185652 2.767579 4.106317 4.824615 17 H 2.907568 2.176804 3.276429 4.518928 4.905764 18 H 2.176807 2.907561 4.255769 4.905722 4.518905 19 H 2.185656 3.363855 4.543213 4.824670 4.106283 6 7 8 9 10 6 C 0.000000 7 C 2.575981 0.000000 8 C 3.712424 2.528508 0.000000 9 H 3.914367 4.563390 2.859367 0.000000 10 H 3.417538 5.325259 4.698761 2.486876 0.000000 11 H 2.158672 4.698722 5.325205 4.313771 2.483649 12 H 1.088021 2.859239 4.563289 5.002339 4.313767 13 S 3.731148 1.820850 1.820932 4.267136 5.558705 14 O 3.877020 2.737644 2.737873 4.392722 5.323206 15 O 5.036830 2.709868 2.709930 5.447501 6.960835 16 H 4.543115 3.580644 1.099079 2.636077 4.819148 17 H 4.255806 2.797028 1.106374 3.493670 5.421740 18 H 3.276422 1.106375 2.797039 5.026083 5.989751 19 H 2.767476 1.099085 3.580655 5.470291 5.884842 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 S 5.558547 4.266785 0.000000 14 O 5.322864 4.391995 1.446426 0.000000 15 O 6.960692 5.447190 1.443052 2.445470 0.000000 16 H 5.884762 5.470150 2.502946 3.079062 3.201223 17 H 5.989799 5.026118 2.443392 3.651072 2.884006 18 H 5.421719 3.493669 2.443369 3.650925 2.884009 19 H 4.819078 2.635846 2.502859 3.078716 3.201149 16 17 18 19 16 H 0.000000 17 H 1.743301 0.000000 18 H 3.876383 2.609972 0.000000 19 H 4.592855 3.876377 1.743301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489034 0.7448840 0.6800176 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4477859539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000015 -0.000001 0.000655 Rot= 1.000000 0.000000 -0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786648667116E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002538554 -0.000241458 0.006339459 2 6 -0.002543549 0.000228689 0.006344436 3 6 -0.000617641 0.000437697 -0.000352628 4 6 0.000771733 -0.000100991 -0.003575529 5 6 0.000775692 0.000105460 -0.003574928 6 6 -0.000608773 -0.000440627 -0.000355960 7 6 -0.002096974 -0.002688803 0.007926097 8 6 -0.002104386 0.002672394 0.007940410 9 1 0.000034662 0.000032877 -0.000197480 10 1 0.000176116 -0.000010353 -0.000526679 11 1 0.000176645 0.000011262 -0.000526465 12 1 0.000035958 -0.000033013 -0.000197971 13 16 0.002447525 0.000006389 -0.010908703 14 8 0.004193201 0.000014630 -0.006455523 15 8 0.002009335 0.000008932 -0.006445514 16 1 -0.000167690 -0.000113335 0.001571789 17 1 0.000111685 0.001250828 0.000713452 18 1 0.000112171 -0.001251579 0.000711252 19 1 -0.000167157 0.000111002 0.001570485 ------------------------------------------------------------------- Cartesian Forces: Max 0.010908703 RMS 0.002992463 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 = 0.000000110 at pt 32 Maximum DWI gradient std dev = 0.004193893 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12765 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698819 -0.711850 -0.556070 2 6 0 0.698953 0.712373 -0.555480 3 6 0 1.818604 1.413836 -0.117032 4 6 0 2.913482 0.697892 0.391541 5 6 0 2.913296 -0.698609 0.391070 6 6 0 1.818258 -1.413907 -0.118055 7 6 0 -0.679268 -1.268835 -0.725521 8 6 0 -0.679085 1.269677 -0.724299 9 1 0 1.824767 2.501799 -0.111911 10 1 0 3.761409 1.240993 0.807669 11 1 0 3.761059 -1.242223 0.806861 12 1 0 1.824137 -2.501876 -0.113713 13 16 0 -1.621211 0.000020 0.163071 14 8 0 -1.355974 -0.000848 1.584502 15 8 0 -3.012336 0.000307 -0.218449 16 1 0 -0.792511 2.296127 -0.345673 17 1 0 -0.988943 1.331068 -1.784506 18 1 0 -0.989068 -1.329168 -1.785805 19 1 0 -0.792838 -2.295641 -0.347894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424223 0.000000 3 C 2.442378 1.392086 0.000000 4 C 2.791070 2.408567 1.403560 0.000000 5 C 2.408559 2.791082 2.432888 1.396502 0.000000 6 C 1.392079 2.442386 2.827743 2.432879 1.403555 7 C 1.496018 2.419420 3.715689 4.245433 3.805056 8 C 2.419373 1.496020 2.574491 3.805072 4.245397 9 H 3.434032 2.160151 1.087992 2.166297 3.417674 10 H 3.879799 3.393560 2.158573 1.089542 2.157524 11 H 3.393551 3.879808 3.417801 2.157528 1.089541 12 H 2.160142 3.434034 3.915717 3.417670 2.166297 13 S 2.531099 2.531191 3.729566 4.593764 4.593672 14 O 3.051187 3.051381 3.869689 4.487722 4.487517 15 O 3.793919 3.793982 5.034514 5.997836 5.997759 16 H 3.363963 2.185580 2.765616 4.102708 4.821227 17 H 2.920805 2.177678 3.266441 4.512761 4.907156 18 H 2.177680 2.920789 4.265196 4.907107 4.512741 19 H 2.185583 3.364028 4.542373 4.821288 4.102683 6 7 8 9 10 6 C 0.000000 7 C 2.574432 0.000000 8 C 3.715626 2.538512 0.000000 9 H 3.915716 4.567755 2.856994 0.000000 10 H 3.417791 5.326305 4.697418 2.487135 0.000000 11 H 2.158569 4.697383 5.326253 4.314055 2.483217 12 H 1.087993 2.856875 4.567663 5.003675 4.314051 13 S 3.729366 1.812966 1.813025 4.267233 5.561306 14 O 3.869261 2.720648 2.720841 4.388413 5.322898 15 O 5.034354 2.703895 2.703932 5.446685 6.962459 16 H 4.542276 3.586928 1.099919 2.635732 4.814736 17 H 4.265245 2.824330 1.106263 3.476370 5.412331 18 H 3.266442 1.106263 2.824337 5.039434 5.991566 19 H 2.765521 1.099924 3.586937 5.470190 5.880840 11 12 13 14 15 11 H 0.000000 12 H 2.487136 0.000000 13 S 5.561157 4.266909 0.000000 14 O 5.322571 4.387730 1.445965 0.000000 15 O 6.962329 5.446407 1.442493 2.448299 0.000000 16 H 5.880752 5.470052 2.493526 3.052729 3.196029 17 H 5.991621 5.039486 2.442234 3.641280 2.884021 18 H 5.412317 3.476385 2.442226 3.641156 2.884046 19 H 4.814678 2.635514 2.493461 3.052433 3.195982 16 17 18 19 16 H 0.000000 17 H 1.743607 0.000000 18 H 3.905813 2.660236 0.000000 19 H 4.591768 3.905807 1.743607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590997 0.7468121 0.6798721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6394096697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000113 0.000000 0.000627 Rot= 1.000000 0.000000 -0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801379835863E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002042600 -0.000182240 0.005487078 2 6 -0.002046528 0.000170850 0.005490955 3 6 -0.000413422 0.000306438 -0.000057589 4 6 0.001009278 -0.000062492 -0.003473521 5 6 0.001012935 0.000066882 -0.003473464 6 6 -0.000405406 -0.000309219 -0.000061190 7 6 -0.001180853 -0.002934590 0.006498458 8 6 -0.001185140 0.002922531 0.006509355 9 1 0.000027295 0.000021655 -0.000138222 10 1 0.000203630 -0.000012514 -0.000540140 11 1 0.000204134 0.000013393 -0.000540018 12 1 0.000028517 -0.000021791 -0.000138759 13 16 0.000222818 0.000003237 -0.008127114 14 8 0.003255694 0.000012430 -0.004876094 15 8 0.001134134 0.000007830 -0.006445472 16 1 -0.000049224 -0.000076184 0.001314218 17 1 0.000136729 0.001106971 0.000630116 18 1 0.000136995 -0.001107437 0.000628259 19 1 -0.000048987 0.000074251 0.001313143 ------------------------------------------------------------------- Cartesian Forces: Max 0.008127114 RMS 0.002480495 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005015140 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37161 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695037 -0.712139 -0.545437 2 6 0 0.695164 0.712641 -0.544840 3 6 0 1.817969 1.414381 -0.116916 4 6 0 2.915879 0.697761 0.384396 5 6 0 2.915700 -0.698468 0.383925 6 6 0 1.817638 -1.414457 -0.117947 7 6 0 -0.681092 -1.274657 -0.712982 8 6 0 -0.680916 1.275478 -0.711741 9 1 0 1.825404 2.502323 -0.114574 10 1 0 3.766929 1.240765 0.794286 11 1 0 3.766591 -1.241974 0.793479 12 1 0 1.824804 -2.502404 -0.116390 13 16 0 -1.621623 0.000022 0.157552 14 8 0 -1.351767 -0.000830 1.577857 15 8 0 -3.011058 0.000318 -0.228432 16 1 0 -0.792981 2.296074 -0.315161 17 1 0 -0.985943 1.356611 -1.771762 18 1 0 -0.986062 -1.354719 -1.773100 19 1 0 -0.793306 -2.295631 -0.317408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424780 0.000000 3 C 2.442682 1.391491 0.000000 4 C 2.790080 2.407337 1.403662 0.000000 5 C 2.407331 2.790091 2.433103 1.396229 0.000000 6 C 1.391486 2.442689 2.828839 2.433094 1.403657 7 C 1.496072 2.423161 3.719077 4.246513 3.804223 8 C 2.423123 1.496074 2.572457 3.804235 4.246480 9 H 3.434551 2.159985 1.087970 2.166691 3.417940 10 H 3.878816 3.392331 2.158443 1.089564 2.157223 11 H 3.392324 3.878824 3.417919 2.157227 1.089564 12 H 2.159977 3.434554 3.916791 3.417935 2.166691 13 S 2.523545 2.523625 3.729147 4.596436 4.596350 14 O 3.033767 3.033943 3.862939 4.486110 4.485916 15 O 3.787245 3.787295 5.033042 5.999214 5.999145 16 H 3.364011 2.185084 2.762923 4.098735 4.817709 17 H 2.934160 2.178568 3.256344 4.506364 4.908478 18 H 2.178569 2.934131 4.274746 4.908422 4.506348 19 H 2.185088 3.364070 4.541271 4.817777 4.098722 6 7 8 9 10 6 C 0.000000 7 C 2.572405 0.000000 8 C 3.719021 2.550135 0.000000 9 H 3.916790 4.572330 2.853664 0.000000 10 H 3.417910 5.327673 4.696024 2.487383 0.000000 11 H 2.158440 4.695997 5.327623 4.314224 2.482739 12 H 1.087971 2.853559 4.572249 5.004727 4.314220 13 S 3.728963 1.807549 1.807592 4.268204 5.566091 14 O 3.862541 2.705621 2.705783 4.384577 5.325090 15 O 5.032902 2.699831 2.699849 5.446500 6.966044 16 H 4.541175 3.594566 1.100659 2.634145 4.810128 17 H 4.274809 2.852634 1.106015 3.458700 5.402575 18 H 3.256354 1.106014 2.852636 5.052903 5.993241 19 H 2.762840 1.100663 3.594572 5.469840 5.876879 11 12 13 14 15 11 H 0.000000 12 H 2.487385 0.000000 13 S 5.565950 4.267907 0.000000 14 O 5.324779 4.383941 1.445714 0.000000 15 O 6.965925 5.446258 1.442052 2.452739 0.000000 16 H 5.876782 5.469707 2.486355 3.028453 3.193412 17 H 5.993304 5.052974 2.442678 3.632687 2.884872 18 H 5.402569 3.458733 2.442678 3.632584 2.884914 19 H 4.810086 2.633944 2.486306 3.028204 3.193387 16 17 18 19 16 H 0.000000 17 H 1.743993 0.000000 18 H 3.935881 2.711331 0.000000 19 H 4.591706 3.935877 1.743993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680244 0.7482641 0.6793489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7786893962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000194 0.000000 0.000597 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813943309378E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001564847 -0.000135425 0.004698141 2 6 -0.001567779 0.000125562 0.004700957 3 6 -0.000200399 0.000191744 0.000149584 4 6 0.001253454 -0.000039557 -0.003347433 5 6 0.001256712 0.000043729 -0.003347992 6 6 -0.000193480 -0.000194234 0.000145858 7 6 -0.000656078 -0.002697971 0.005435968 8 6 -0.000658331 0.002688824 0.005443880 9 1 0.000022039 0.000012879 -0.000078470 10 1 0.000221031 -0.000012321 -0.000536927 11 1 0.000221500 0.000013134 -0.000536922 12 1 0.000023132 -0.000013011 -0.000079033 13 16 -0.001120650 0.000001614 -0.006088333 14 8 0.002099315 0.000010382 -0.003627482 15 8 0.000558439 0.000006574 -0.006220817 16 1 0.000008222 -0.000067808 0.001088476 17 1 0.000144673 0.000938030 0.000557205 18 1 0.000144772 -0.000938344 0.000555686 19 1 0.000008279 0.000066198 0.001087653 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220817 RMS 0.002093522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005769280 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.61566 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691730 -0.712379 -0.534832 2 6 0 0.691852 0.712859 -0.534229 3 6 0 1.817734 1.414773 -0.116379 4 6 0 2.919240 0.697648 0.376380 5 6 0 2.919068 -0.698346 0.375906 6 6 0 1.817420 -1.414854 -0.117419 7 6 0 -0.682244 -1.280571 -0.700643 8 6 0 -0.682071 1.281372 -0.699385 9 1 0 1.826039 2.502696 -0.116059 10 1 0 3.773837 1.240561 0.778987 11 1 0 3.773513 -1.241748 0.778178 12 1 0 1.825467 -2.502780 -0.117892 13 16 0 -1.623036 0.000023 0.152728 14 8 0 -1.349088 -0.000813 1.572148 15 8 0 -3.010394 0.000329 -0.239527 16 1 0 -0.792457 2.296019 -0.285623 17 1 0 -0.982377 1.381459 -1.758821 18 1 0 -0.982494 -1.379572 -1.760195 19 1 0 -0.792781 -2.295617 -0.287894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425238 0.000000 3 C 2.442901 1.391005 0.000000 4 C 2.789316 2.406387 1.403707 0.000000 5 C 2.406382 2.789326 2.433219 1.395995 0.000000 6 C 1.391000 2.442907 2.829627 2.433210 1.403703 7 C 1.496041 2.426849 3.722383 4.247825 3.803603 8 C 2.426819 1.496044 2.570354 3.803609 4.247792 9 H 3.434929 2.159806 1.087955 2.166975 3.418101 10 H 3.878077 3.391407 2.158325 1.089579 2.156958 11 H 3.391402 3.878084 3.417953 2.156961 1.089579 12 H 2.159800 3.434932 3.917561 3.418097 2.166975 13 S 2.517618 2.517688 3.729992 4.600975 4.600896 14 O 3.018382 3.018541 3.857949 4.487353 4.487171 15 O 3.781651 3.781689 5.032558 6.002179 6.002119 16 H 3.363834 2.184347 2.760133 4.095086 4.814485 17 H 2.947022 2.179379 3.246436 4.499921 4.909575 18 H 2.179378 2.946980 4.283897 4.909514 4.499909 19 H 2.184352 3.363888 4.539956 4.814561 4.095086 6 7 8 9 10 6 C 0.000000 7 C 2.570311 0.000000 8 C 3.722334 2.561943 0.000000 9 H 3.917560 4.576716 2.850003 0.000000 10 H 3.417944 5.329359 4.694930 2.487571 0.000000 11 H 2.158323 4.694910 5.329310 4.314299 2.482309 12 H 1.087956 2.849914 4.576646 5.005477 4.314295 13 S 3.729825 1.803678 1.803709 4.269864 5.572915 14 O 3.857580 2.692219 2.692354 4.381670 5.330523 15 O 5.032439 2.696964 2.696967 5.446849 6.971466 16 H 4.539860 3.602275 1.101314 2.632107 4.806082 17 H 4.283973 2.880317 1.105715 3.441371 5.392763 18 H 3.246455 1.105714 2.880312 5.065871 5.994600 19 H 2.760064 1.101316 3.602281 5.469145 5.873397 11 12 13 14 15 11 H 0.000000 12 H 2.487574 0.000000 13 S 5.572784 4.269594 0.000000 14 O 5.330229 4.381082 1.445615 0.000000 15 O 6.971360 5.446642 1.441744 2.458070 0.000000 16 H 5.873291 5.469016 2.480648 3.006092 3.192423 17 H 5.994669 5.065960 2.443938 3.624984 2.885936 18 H 5.392766 3.441425 2.443942 3.624898 2.885990 19 H 4.806057 2.631928 2.480611 3.005887 3.192415 16 17 18 19 16 H 0.000000 17 H 1.744362 0.000000 18 H 3.964902 2.761032 0.000000 19 H 4.591636 3.964904 1.744363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762821 0.7491857 0.6784593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8736038514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000256 0.000000 0.000566 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824710030874E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001138898 -0.000101167 0.004013413 2 6 -0.001141005 0.000092830 0.004015389 3 6 0.000004936 0.000100516 0.000277056 4 6 0.001464726 -0.000025586 -0.003212525 5 6 0.001467561 0.000029433 -0.003213640 6 6 0.000010699 -0.000102647 0.000273350 7 6 -0.000354646 -0.002252076 0.004609911 8 6 -0.000355719 0.002244848 0.004615398 9 1 0.000020437 0.000006541 -0.000027688 10 1 0.000229242 -0.000011199 -0.000522759 11 1 0.000229665 0.000011922 -0.000522874 12 1 0.000021372 -0.000006669 -0.000028255 13 16 -0.001865251 0.000000994 -0.004562265 14 8 0.000848576 0.000008540 -0.002626254 15 8 0.000217228 0.000005316 -0.005856860 16 1 0.000029474 -0.000070158 0.000894539 17 1 0.000141080 0.000766752 0.000490646 18 1 0.000141075 -0.000767019 0.000489448 19 1 0.000029445 0.000068829 0.000893970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856860 RMS 0.001792326 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006345655 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85969 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689009 -0.712576 -0.524324 2 6 0 0.689125 0.713033 -0.523716 3 6 0 1.818008 1.415013 -0.115503 4 6 0 2.923653 0.697548 0.367486 5 6 0 2.923489 -0.698236 0.367008 6 6 0 1.817708 -1.415100 -0.116554 7 6 0 -0.682906 -1.286094 -0.688470 8 6 0 -0.682735 1.286876 -0.687199 9 1 0 1.826773 2.502927 -0.116312 10 1 0 3.782098 1.240409 0.761920 11 1 0 3.781787 -1.241574 0.761105 12 1 0 1.826230 -2.503016 -0.118164 13 16 0 -1.625241 0.000024 0.148566 14 8 0 -1.348635 -0.000797 1.567461 15 8 0 -3.010167 0.000339 -0.251522 16 1 0 -0.791453 2.295679 -0.257480 17 1 0 -0.978411 1.404706 -1.745807 18 1 0 -0.978528 -1.402826 -1.747214 19 1 0 -0.791779 -2.295316 -0.259768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425609 0.000000 3 C 2.443032 1.390607 0.000000 4 C 2.788801 2.405742 1.403740 0.000000 5 C 2.405739 2.788808 2.433254 1.395784 0.000000 6 C 1.390604 2.443037 2.830113 2.433247 1.403737 7 C 1.496001 2.430252 3.725432 4.249371 3.803380 8 C 2.430230 1.496002 2.568457 3.803381 4.249338 9 H 3.435177 2.159616 1.087950 2.167165 3.418162 10 H 3.877599 3.390791 2.158242 1.089589 2.156735 11 H 3.390788 3.877604 3.417941 2.156739 1.089589 12 H 2.159611 3.435179 3.918039 3.418158 2.167164 13 S 2.513230 2.513292 3.732008 4.607266 4.607192 14 O 3.005692 3.005835 3.855452 4.492223 4.492054 15 O 3.777111 3.777140 5.032998 6.006620 6.006568 16 H 3.363416 2.183520 2.757719 4.092263 4.811891 17 H 2.958917 2.180045 3.236967 4.493572 4.910313 18 H 2.180042 2.958863 4.292238 4.910249 4.493564 19 H 2.183526 3.363467 4.538539 4.811976 4.092277 6 7 8 9 10 6 C 0.000000 7 C 2.568424 0.000000 8 C 3.725389 2.572971 0.000000 9 H 3.918038 4.580670 2.846458 0.000000 10 H 3.417934 5.331333 4.694341 2.487678 0.000000 11 H 2.158241 4.694330 5.331285 4.314305 2.481983 12 H 1.087951 2.846386 4.580611 5.005944 4.314302 13 S 3.731857 1.800756 1.800780 4.272129 5.581583 14 O 3.855112 2.680375 2.680488 4.380290 5.339842 15 O 5.032897 2.694805 2.694797 5.447680 6.978517 16 H 4.538442 3.609243 1.101890 2.630206 4.803138 17 H 4.292325 2.906147 1.105423 3.424967 5.383134 18 H 3.236995 1.105421 2.906135 5.077840 5.995498 19 H 2.757664 1.101892 3.609250 5.468137 5.870736 11 12 13 14 15 11 H 0.000000 12 H 2.487680 0.000000 13 S 5.581461 4.271885 0.000000 14 O 5.339566 4.379750 1.445606 0.000000 15 O 6.978423 5.447505 1.441559 2.463613 0.000000 16 H 5.870621 5.468012 2.475906 2.985743 3.192384 17 H 5.995572 5.077946 2.445438 3.618045 2.886722 18 H 5.383146 3.425039 2.445445 3.617974 2.886784 19 H 4.803130 2.630050 2.475879 2.985577 3.192388 16 17 18 19 16 H 0.000000 17 H 1.744679 0.000000 18 H 3.991647 2.807532 0.000000 19 H 4.590995 3.991654 1.744680 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842068 0.7495389 0.6772181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9288896679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000305 0.000000 0.000527 Rot= 1.000000 0.000000 -0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834007658312E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.32D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000780244 -0.000076409 0.003447592 2 6 -0.000781744 0.000069491 0.003448980 3 6 0.000189910 0.000034375 0.000337276 4 6 0.001619117 -0.000016292 -0.003076589 5 6 0.001621547 0.000019745 -0.003078138 6 6 0.000194584 -0.000036156 0.000333677 7 6 -0.000165281 -0.001773275 0.003942556 8 6 -0.000165738 0.001767381 0.003946134 9 1 0.000022744 0.000002095 0.000008691 10 1 0.000229930 -0.000010075 -0.000502824 11 1 0.000230303 0.000010717 -0.000503040 12 1 0.000023515 -0.000002216 0.000008139 13 16 -0.002233495 0.000000860 -0.003388400 14 8 -0.000377326 0.000006935 -0.001807356 15 8 0.000040080 0.000004177 -0.005433308 16 1 0.000033892 -0.000071929 0.000731066 17 1 0.000132216 0.000609912 0.000427860 18 1 0.000132154 -0.000610191 0.000426959 19 1 0.000033838 0.000070854 0.000730725 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433308 RMS 0.001562634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618081 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10366 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686939 -0.712732 -0.513983 2 6 0 0.687052 0.713169 -0.513372 3 6 0 1.818857 1.415122 -0.114408 4 6 0 2.929078 0.697455 0.357789 5 6 0 2.928921 -0.698133 0.357306 6 6 0 1.818571 -1.415214 -0.115470 7 6 0 -0.683158 -1.290947 -0.676559 8 6 0 -0.682988 1.291710 -0.675279 9 1 0 1.827741 2.503040 -0.115514 10 1 0 3.791552 1.240316 0.743347 11 1 0 3.791255 -1.241459 0.742523 12 1 0 1.827226 -2.503133 -0.117387 13 16 0 -1.628043 0.000025 0.145076 14 8 0 -1.350945 -0.000782 1.563911 15 8 0 -3.010204 0.000348 -0.264163 16 1 0 -0.790254 2.294982 -0.231207 17 1 0 -0.974160 1.425657 -1.732957 18 1 0 -0.974279 -1.423785 -1.734390 19 1 0 -0.790583 -2.294654 -0.233508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425901 0.000000 3 C 2.443084 1.390285 0.000000 4 C 2.788513 2.405380 1.403783 0.000000 5 C 2.405378 2.788518 2.433229 1.395588 0.000000 6 C 1.390283 2.443088 2.830336 2.433223 1.403781 7 C 1.495971 2.433225 3.728123 4.251102 3.803606 8 C 2.433209 1.495972 2.566912 3.803602 4.251070 9 H 3.435315 2.159421 1.087955 2.167278 3.418137 10 H 3.877357 3.390450 2.158200 1.089593 2.156559 11 H 3.390448 3.877360 3.417909 2.156561 1.089593 12 H 2.159417 3.435317 3.918265 3.418134 2.167278 13 S 2.510284 2.510337 3.735097 4.615085 4.615018 14 O 2.996246 2.996375 3.856058 4.501207 4.501050 15 O 3.773560 3.773581 5.034267 6.012309 6.012263 16 H 3.362798 2.182701 2.755950 4.090531 4.810130 17 H 2.969487 2.180516 3.228120 4.487401 4.910573 18 H 2.180512 2.969424 4.299459 4.910506 4.487397 19 H 2.182708 3.362845 4.537157 4.810221 4.090556 6 7 8 9 10 6 C 0.000000 7 C 2.566887 0.000000 8 C 3.728086 2.582657 0.000000 9 H 3.918264 4.584072 2.843310 0.000000 10 H 3.417903 5.333522 4.694321 2.487703 0.000000 11 H 2.158199 4.694316 5.333475 4.314265 2.481775 12 H 1.087955 2.843254 4.584022 5.006173 4.314262 13 S 3.734961 1.798471 1.798489 4.274978 5.591803 14 O 3.855745 2.670238 2.670332 4.381054 5.353403 15 O 5.034182 2.693075 2.693059 5.448970 6.986879 16 H 4.537061 3.615065 1.102389 2.628797 4.801565 17 H 4.299554 2.929265 1.105172 3.409916 5.373867 18 H 3.228156 1.105172 2.929246 5.088421 5.995812 19 H 2.755909 1.102389 3.615072 5.466937 5.869090 11 12 13 14 15 11 H 0.000000 12 H 2.487705 0.000000 13 S 5.591691 4.274759 0.000000 14 O 5.353146 4.380559 1.445641 0.000000 15 O 6.986797 5.448824 1.441473 2.468805 0.000000 16 H 5.868968 5.466815 2.471904 2.967719 3.192900 17 H 5.995889 5.088538 2.446834 3.611929 2.886925 18 H 5.373886 3.410003 2.446841 3.611870 2.886990 19 H 4.801572 2.628663 2.471885 2.967587 3.192912 16 17 18 19 16 H 0.000000 17 H 1.744936 0.000000 18 H 4.015302 2.849442 0.000000 19 H 4.589637 4.015315 1.744936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918638 0.7493147 0.6756556 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9470211904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000346 0.000000 0.000475 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842162272469E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000492492 -0.000057846 0.002997276 2 6 -0.000493561 0.000052172 0.002998294 3 6 0.000346392 -0.000008792 0.000344687 4 6 0.001709886 -0.000009345 -0.002943153 5 6 0.001711961 0.000012389 -0.002944977 6 6 0.000350140 0.000007339 0.000341245 7 6 -0.000031824 -0.001348564 0.003401981 8 6 -0.000031993 0.001343651 0.003404099 9 1 0.000027989 -0.000000972 0.000029853 10 1 0.000225057 -0.000009305 -0.000480486 11 1 0.000225375 0.000009869 -0.000480772 12 1 0.000028612 0.000000856 0.000029325 13 16 -0.002376790 0.000000867 -0.002474486 14 8 -0.001477950 0.000005597 -0.001142489 15 8 -0.000029421 0.000003235 -0.005013539 16 1 0.000032397 -0.000068910 0.000597667 17 1 0.000121978 0.000477089 0.000369301 18 1 0.000121893 -0.000477396 0.000368660 19 1 0.000032352 0.000068065 0.000597514 ------------------------------------------------------------------- Cartesian Forces: Max 0.005013539 RMS 0.001397802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006472647 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34760 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685534 -0.712850 -0.503898 2 6 0 0.685643 0.713269 -0.503283 3 6 0 1.820294 1.415132 -0.113238 4 6 0 2.935343 0.697372 0.347467 5 6 0 2.935192 -0.698039 0.346977 6 6 0 1.820020 -1.415229 -0.114313 7 6 0 -0.683032 -1.295011 -0.665049 8 6 0 -0.682862 1.295759 -0.663764 9 1 0 1.829060 2.503062 -0.114016 10 1 0 3.801905 1.240275 0.723686 11 1 0 3.801620 -1.241396 0.722849 12 1 0 1.828569 -2.503160 -0.115911 13 16 0 -1.631255 0.000026 0.142272 14 8 0 -1.356222 -0.000768 1.561558 15 8 0 -3.010345 0.000355 -0.277166 16 1 0 -0.788989 2.293987 -0.207186 17 1 0 -0.969719 1.443909 -1.720530 18 1 0 -0.969840 -1.442049 -1.721983 19 1 0 -0.789319 -2.293689 -0.209492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426119 0.000000 3 C 2.443072 1.390028 0.000000 4 C 2.788402 2.405239 1.403839 0.000000 5 C 2.405238 2.788405 2.433164 1.395410 0.000000 6 C 1.390026 2.443075 2.830361 2.433160 1.403837 7 C 1.495946 2.435699 3.730417 4.252930 3.804224 8 C 2.435687 1.495946 2.565759 3.804216 4.252898 9 H 3.435367 2.159233 1.087965 2.167336 3.418053 10 H 3.877296 3.390320 2.158193 1.089594 2.156423 11 H 3.390319 3.877297 3.417870 2.156425 1.089594 12 H 2.159230 3.435368 3.918302 3.418051 2.167336 13 S 2.508633 2.508680 3.739118 4.624090 4.624028 14 O 2.990308 2.990424 3.860048 4.514304 4.514159 15 O 3.770888 3.770903 5.036223 6.018904 6.018864 16 H 3.362042 2.181945 2.754917 4.089922 4.809245 17 H 2.978534 2.180768 3.219998 4.481454 4.910281 18 H 2.180763 2.978464 4.305391 4.910214 4.481454 19 H 2.181953 3.362087 4.535934 4.809340 4.089957 6 7 8 9 10 6 C 0.000000 7 C 2.565742 0.000000 8 C 3.730384 2.590770 0.000000 9 H 3.918301 4.586894 2.840696 0.000000 10 H 3.417866 5.335814 4.694808 2.487668 0.000000 11 H 2.158193 4.694810 5.335769 4.314198 2.481672 12 H 1.087966 2.840654 4.586852 5.006222 4.314196 13 S 3.738995 1.796668 1.796682 4.278394 5.603167 14 O 3.859761 2.661960 2.662040 4.384374 5.371079 15 O 5.036152 2.691620 2.691599 5.450688 6.996131 16 H 4.535839 3.619637 1.102809 2.628036 4.801368 17 H 4.305490 2.949223 1.104984 3.396447 5.365076 18 H 3.220038 1.104984 2.949199 5.097381 5.995474 19 H 2.754887 1.102809 3.619645 5.465697 5.868480 11 12 13 14 15 11 H 0.000000 12 H 2.487669 0.000000 13 S 5.603065 4.278198 0.000000 14 O 5.370841 4.383921 1.445689 0.000000 15 O 6.996060 5.450567 1.441464 2.473264 0.000000 16 H 5.868355 5.465580 2.468560 2.952306 3.193754 17 H 5.995552 5.097506 2.447950 3.606741 2.886400 18 H 5.365100 3.396545 2.447957 3.606692 2.886466 19 H 4.801386 2.627922 2.468547 2.952201 3.193772 16 17 18 19 16 H 0.000000 17 H 1.745138 0.000000 18 H 4.035502 2.885958 0.000000 19 H 4.587677 4.035520 1.745139 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991672 0.7485529 0.6738274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309804827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000377 0.000000 0.000410 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849482465173E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271657 -0.000043342 0.002647614 2 6 -0.000272440 0.000038702 0.002648404 3 6 0.000470501 -0.000033738 0.000315245 4 6 0.001744148 -0.000003867 -0.002814342 5 6 0.001745914 0.000006537 -0.002816295 6 6 0.000473506 0.000032560 0.000311974 7 6 0.000067777 -0.001007852 0.002976464 8 6 0.000067718 0.001003679 0.002977507 9 1 0.000034590 -0.000002960 0.000038447 10 1 0.000216717 -0.000008805 -0.000457497 11 1 0.000216985 0.000009301 -0.000457823 12 1 0.000035084 0.000002855 0.000037948 13 16 -0.002393436 0.000000880 -0.001767936 14 8 -0.002386619 0.000004530 -0.000622248 15 8 -0.000032514 0.000002507 -0.004639084 16 1 0.000029801 -0.000061934 0.000493448 17 1 0.000112118 0.000371679 0.000317584 18 1 0.000112028 -0.000372010 0.000317156 19 1 0.000029779 0.000061279 0.000493434 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639084 RMS 0.001287570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005935932 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.59157 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684741 -0.712932 -0.494147 2 6 0 0.684848 0.713335 -0.493530 3 6 0 1.822264 1.415077 -0.112133 4 6 0 2.942191 0.697298 0.336753 5 6 0 2.942047 -0.697955 0.336255 6 6 0 1.822001 -1.415178 -0.113220 7 6 0 -0.682568 -1.298304 -0.654030 8 6 0 -0.682398 1.299036 -0.652743 9 1 0 1.830785 2.503023 -0.112212 10 1 0 3.812788 1.240272 0.703425 11 1 0 3.812516 -1.241373 0.702572 12 1 0 1.830315 -2.503126 -0.114129 13 16 0 -1.634707 0.000027 0.140126 14 8 0 -1.364283 -0.000756 1.560339 15 8 0 -3.010460 0.000362 -0.290285 16 1 0 -0.787698 2.292795 -0.185506 17 1 0 -0.965181 1.459445 -1.708691 18 1 0 -0.965307 -1.457598 -1.710159 19 1 0 -0.788029 -2.292524 -0.187812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426267 0.000000 3 C 2.443014 1.389827 0.000000 4 C 2.788409 2.405249 1.403903 0.000000 5 C 2.405249 2.788410 2.433079 1.395253 0.000000 6 C 1.389825 2.443015 2.830256 2.433076 1.403902 7 C 1.495913 2.437679 3.732328 4.254757 3.805117 8 C 2.437671 1.495913 2.564967 3.805107 4.254726 9 H 3.435355 2.159064 1.087980 2.167357 3.417937 10 H 3.877352 3.390334 2.158212 1.089590 2.156323 11 H 3.390334 3.877351 3.417832 2.156324 1.089590 12 H 2.159062 3.435355 3.918212 3.417935 2.167357 13 S 2.508077 2.508119 3.743881 4.633880 4.633823 14 O 2.987743 2.987849 3.867276 4.531022 4.530888 15 O 3.768934 3.768945 5.038688 6.026023 6.025989 16 H 3.361210 2.181276 2.754573 4.090285 4.809139 17 H 2.986065 2.180801 3.212603 4.475742 4.909441 18 H 2.180796 2.985992 4.310046 4.909375 4.475744 19 H 2.181285 3.361253 4.534938 4.809235 4.090325 6 7 8 9 10 6 C 0.000000 7 C 2.564956 0.000000 8 C 3.732299 2.597340 0.000000 9 H 3.918212 4.589183 2.838635 0.000000 10 H 3.417829 5.338096 4.695672 2.487597 0.000000 11 H 2.158212 4.695678 5.338053 4.314120 2.481645 12 H 1.087980 2.838603 4.589147 5.006150 4.314119 13 S 3.743770 1.795248 1.795259 4.282324 5.615221 14 O 3.867013 2.655522 2.655589 4.390307 5.392264 15 O 5.038629 2.690340 2.690316 5.452768 7.005823 16 H 4.534844 3.623059 1.103157 2.627931 4.802340 17 H 4.310147 2.966034 1.104864 3.384558 5.356802 18 H 3.212646 1.104864 2.966007 5.104712 5.994504 19 H 2.754551 1.103156 3.623068 5.464538 5.868770 11 12 13 14 15 11 H 0.000000 12 H 2.487598 0.000000 13 S 5.615127 4.282149 0.000000 14 O 5.392044 4.389892 1.445730 0.000000 15 O 7.005760 5.452668 1.441510 2.476835 0.000000 16 H 5.868645 5.464425 2.465815 2.939523 3.194824 17 H 5.994581 5.104841 2.448732 3.602503 2.885128 18 H 5.356829 3.384663 2.448739 3.602461 2.885194 19 H 4.802366 2.627833 2.465805 2.939439 3.194844 16 17 18 19 16 H 0.000000 17 H 1.745298 0.000000 18 H 4.052352 2.917043 0.000000 19 H 4.585319 4.052373 1.745299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060128 0.7473408 0.6718074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8857669293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000400 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856224270403E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108804 -0.000031881 0.002378505 2 6 -0.000109400 0.000028056 0.002379152 3 6 0.000562359 -0.000046255 0.000264523 4 6 0.001735985 0.000000248 -0.002691961 5 6 0.001737496 0.000002105 -0.002693939 6 6 0.000564783 0.000045310 0.000261431 7 6 0.000141424 -0.000751493 0.002654039 8 6 0.000141386 0.000747876 0.002654332 9 1 0.000041059 -0.000004079 0.000038585 10 1 0.000206725 -0.000008375 -0.000434812 11 1 0.000206947 0.000008814 -0.000435150 12 1 0.000041453 0.000003985 0.000038114 13 16 -0.002344622 0.000000849 -0.001230569 14 8 -0.003080532 0.000003711 -0.000235754 15 8 0.000001763 0.000001982 -0.004327895 16 1 0.000027774 -0.000053817 0.000415462 17 1 0.000103257 0.000292420 0.000275329 18 1 0.000103168 -0.000292766 0.000275062 19 1 0.000027777 0.000053309 0.000415546 ------------------------------------------------------------------- Cartesian Forces: Max 0.004327895 RMS 0.001216592 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005226156 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83561 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684465 -0.712982 -0.484768 2 6 0 0.684570 0.713371 -0.484148 3 6 0 1.824672 1.414985 -0.111191 4 6 0 2.949372 0.697235 0.325859 5 6 0 2.949234 -0.697883 0.325353 6 6 0 1.824418 -1.415090 -0.112290 7 6 0 -0.681822 -1.300930 -0.643495 8 6 0 -0.681653 1.301648 -0.642207 9 1 0 1.832907 2.502948 -0.110420 10 1 0 3.823868 1.240292 0.682988 11 1 0 3.823608 -1.241375 0.682119 12 1 0 1.832455 -2.503055 -0.112360 13 16 0 -1.638267 0.000028 0.138559 14 8 0 -1.374677 -0.000745 1.560080 15 8 0 -3.010454 0.000368 -0.303363 16 1 0 -0.786382 2.291491 -0.165937 17 1 0 -0.960636 1.472584 -1.697456 18 1 0 -0.960765 -1.470752 -1.698935 19 1 0 -0.786712 -2.291243 -0.168239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426353 0.000000 3 C 2.442924 1.389673 0.000000 4 C 2.788483 2.405349 1.403969 0.000000 5 C 2.405349 2.788483 2.432987 1.395119 0.000000 6 C 1.389672 2.442924 2.830075 2.432984 1.403968 7 C 1.495867 2.439227 3.733906 4.256511 3.806166 8 C 2.439221 1.495867 2.564466 3.806155 4.256482 9 H 3.435297 2.158921 1.087995 2.167357 3.417808 10 H 3.877472 3.390435 2.158246 1.089585 2.156250 11 H 3.390434 3.877470 3.417797 2.156251 1.089585 12 H 2.158919 3.435297 3.918048 3.417806 2.167356 13 S 2.508387 2.508424 3.749189 4.644095 4.644043 14 O 2.988101 2.988198 3.877276 4.550591 4.550467 15 O 3.767519 3.767527 5.041479 6.033330 6.033301 16 H 3.360342 2.180692 2.754788 4.091378 4.809631 17 H 2.992268 2.180648 3.205853 4.470250 4.908133 18 H 2.180642 2.992195 4.313591 4.908068 4.470253 19 H 2.180702 3.360383 4.534171 4.809726 4.091421 6 7 8 9 10 6 C 0.000000 7 C 2.564459 0.000000 8 C 3.733881 2.602578 0.000000 9 H 3.918048 4.591027 2.837064 0.000000 10 H 3.417795 5.340282 4.696768 2.487513 0.000000 11 H 2.158246 4.696776 5.340242 4.314043 2.481667 12 H 1.087995 2.837040 4.590996 5.006004 4.314042 13 S 3.749089 1.794126 1.794135 4.286683 5.627573 14 O 3.877034 2.650711 2.650769 4.398596 5.416118 15 O 5.041430 2.689162 2.689137 5.455115 7.015573 16 H 4.534081 3.625532 1.103445 2.628397 4.804175 17 H 4.313692 2.980093 1.104809 3.374051 5.349014 18 H 3.205899 1.104809 2.980064 5.110605 5.992999 19 H 2.754773 1.103444 3.625541 5.463517 5.869734 11 12 13 14 15 11 H 0.000000 12 H 2.487514 0.000000 13 S 5.627488 4.286525 0.000000 14 O 5.415916 4.398216 1.445753 0.000000 15 O 7.015519 5.455032 1.441594 2.479554 0.000000 16 H 5.869612 5.463410 2.463580 2.929091 3.196033 17 H 5.993075 5.110733 2.449195 3.599121 2.883170 18 H 5.349043 3.374159 2.449201 3.599086 2.883234 19 H 4.804205 2.628312 2.463573 2.929022 3.196054 16 17 18 19 16 H 0.000000 17 H 1.745430 0.000000 18 H 4.066321 2.943336 0.000000 19 H 4.582734 4.066343 1.745431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123547 0.7457887 0.6696686 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8177631317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000413 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862570112131E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007383 -0.000022861 0.002169745 2 6 0.000006909 0.000019655 0.002170297 3 6 0.000625489 -0.000051514 0.000205406 4 6 0.001699644 0.000003267 -0.002577455 5 6 0.001700936 -0.000001160 -0.002579386 6 6 0.000627473 0.000050753 0.000202486 7 6 0.000193802 -0.000566988 0.002417128 8 6 0.000193754 0.000563779 0.002416927 9 1 0.000046487 -0.000004580 0.000034054 10 1 0.000196248 -0.000007897 -0.000413090 11 1 0.000196433 0.000008292 -0.000413424 12 1 0.000046806 0.000004501 0.000033611 13 16 -0.002266048 0.000000780 -0.000829272 14 8 -0.003574465 0.000003105 0.000037234 15 8 0.000054860 0.000001622 -0.004078904 16 1 0.000026657 -0.000046773 0.000359017 17 1 0.000095517 0.000235216 0.000243310 18 1 0.000095435 -0.000235566 0.000243154 19 1 0.000026678 0.000046369 0.000359162 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078904 RMS 0.001169399 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004585144 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.07974 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684593 -0.713005 -0.475753 2 6 0 0.684697 0.713381 -0.475131 3 6 0 1.827413 1.414873 -0.110460 4 6 0 2.956692 0.697183 0.314932 5 6 0 2.956558 -0.697823 0.314418 6 6 0 1.827168 -1.414980 -0.111572 7 6 0 -0.680859 -1.303032 -0.633360 8 6 0 -0.680689 1.303736 -0.632074 9 1 0 1.835372 2.502852 -0.108839 10 1 0 3.834907 1.240328 0.662656 11 1 0 3.834658 -1.241393 0.661770 12 1 0 1.834935 -2.502962 -0.110801 13 16 0 -1.641852 0.000029 0.137472 14 8 0 -1.386879 -0.000736 1.560566 15 8 0 -3.010269 0.000372 -0.316335 16 1 0 -0.785027 2.290125 -0.148057 17 1 0 -0.956150 1.483817 -1.686726 18 1 0 -0.956283 -1.482003 -1.688210 19 1 0 -0.785356 -2.289897 -0.150352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426386 0.000000 3 C 2.442814 1.389560 0.000000 4 C 2.788592 2.405498 1.404032 0.000000 5 C 2.405499 2.788591 2.432894 1.395006 0.000000 6 C 1.389559 2.442813 2.829853 2.432892 1.404032 7 C 1.495804 2.440430 3.735219 4.258156 3.807277 8 C 2.440426 1.495804 2.564178 3.807265 4.258128 9 H 3.435208 2.158803 1.088010 2.167343 3.417678 10 H 3.877623 3.390584 2.158288 1.089578 2.156199 11 H 3.390584 3.877620 3.417765 2.156200 1.089578 12 H 2.158801 3.435207 3.917842 3.417677 2.167343 13 S 2.509345 2.509379 3.754871 4.654473 4.654426 14 O 2.990806 2.990895 3.889467 4.572231 4.572117 15 O 3.766474 3.766479 5.044439 6.040584 6.040559 16 H 3.359458 2.180180 2.755417 4.092955 4.810527 17 H 2.997419 2.180346 3.199623 4.464947 4.906466 18 H 2.180340 2.997346 4.316265 4.906404 4.464950 19 H 2.180189 3.359497 4.533594 4.810619 4.092998 6 7 8 9 10 6 C 0.000000 7 C 2.564174 0.000000 8 C 3.735196 2.606769 0.000000 9 H 3.917842 4.592526 2.835881 0.000000 10 H 3.417763 5.342329 4.697974 2.487431 0.000000 11 H 2.158288 4.697983 5.342291 4.313971 2.481721 12 H 1.088010 2.835863 4.592499 5.005814 4.313971 13 S 3.754780 1.793226 1.793234 4.291373 5.639951 14 O 3.889245 2.647216 2.647267 4.408829 5.441831 15 O 5.044397 2.688033 2.688008 5.457627 7.025122 16 H 4.533508 3.627278 1.103685 2.629312 4.806570 17 H 4.316363 2.991972 1.104807 3.364632 5.341639 18 H 3.199668 1.104807 2.991942 5.115351 5.991090 19 H 2.755406 1.103684 3.627287 5.462635 5.871141 11 12 13 14 15 11 H 0.000000 12 H 2.487431 0.000000 13 S 5.639874 4.291230 0.000000 14 O 5.441645 4.408479 1.445756 0.000000 15 O 7.025076 5.457557 1.441702 2.481563 0.000000 16 H 5.871024 5.462534 2.461750 2.920559 3.197341 17 H 5.991163 5.115477 2.449390 3.596433 2.880622 18 H 5.341668 3.364740 2.449396 3.596403 2.880683 19 H 4.806603 2.629237 2.461746 2.920501 3.197362 16 17 18 19 16 H 0.000000 17 H 1.745541 0.000000 18 H 4.078032 2.965820 0.000000 19 H 4.580023 4.078055 1.745542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182094 0.7440009 0.6674689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7332472138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000418 0.000000 0.000231 Rot= 1.000000 0.000000 -0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868633699240E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088233 -0.000015891 0.002004603 2 6 0.000087838 0.000013146 0.002005093 3 6 0.000665030 -0.000053097 0.000146458 4 6 0.001646221 0.000005436 -0.002471465 5 6 0.001647342 -0.000003514 -0.002473313 6 6 0.000666682 0.000052486 0.000143712 7 6 0.000229390 -0.000438153 0.002245763 8 6 0.000229332 0.000435244 0.002245257 9 1 0.000050535 -0.000004718 0.000027548 10 1 0.000185821 -0.000007378 -0.000392785 11 1 0.000185976 0.000007737 -0.000393106 12 1 0.000050796 0.000004652 0.000027129 13 16 -0.002176161 0.000000698 -0.000533782 14 8 -0.003903169 0.000002654 0.000221083 15 8 0.000116005 0.000001381 -0.003881133 16 1 0.000026311 -0.000041606 0.000319045 17 1 0.000088775 0.000195096 0.000220374 18 1 0.000088699 -0.000195444 0.000220291 19 1 0.000026345 0.000041274 0.000319227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003903169 RMS 0.001134567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004117970 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32394 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685027 -0.713006 -0.467068 2 6 0 0.685129 0.713370 -0.466443 3 6 0 1.830396 1.414750 -0.109956 4 6 0 2.964020 0.697141 0.304052 5 6 0 2.963891 -0.697773 0.303530 6 6 0 1.830157 -1.414860 -0.111079 7 6 0 -0.679732 -1.304748 -0.623516 8 6 0 -0.679563 1.305439 -0.622232 9 1 0 1.838113 2.502743 -0.107562 10 1 0 3.845762 1.240372 0.642572 11 1 0 3.845522 -1.241420 0.641671 12 1 0 1.837689 -2.502856 -0.109545 13 16 0 -1.645414 0.000031 0.136763 14 8 0 -1.400419 -0.000728 1.561594 15 8 0 -3.009873 0.000377 -0.329198 16 1 0 -0.783617 2.288718 -0.131407 17 1 0 -0.951763 1.493651 -1.676351 18 1 0 -0.951901 -1.491853 -1.677840 19 1 0 -0.783944 -2.288508 -0.133691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389479 0.000000 4 C 2.788718 2.405674 1.404089 0.000000 5 C 2.405675 2.788716 2.432803 1.394914 0.000000 6 C 1.389478 2.442691 2.829610 2.432802 1.404089 7 C 1.495727 2.441376 3.736328 4.259679 3.808388 8 C 2.441373 1.495727 2.564034 3.808375 4.259653 9 H 3.435097 2.158708 1.088023 2.167323 3.417554 10 H 3.877787 3.390759 2.158334 1.089571 2.156165 11 H 3.390759 3.877784 3.417735 2.156166 1.089571 12 H 2.158707 3.435096 3.917613 3.417553 2.167323 13 S 2.510774 2.510805 3.760792 4.664850 4.664808 14 O 2.995311 2.995393 3.903308 4.595297 4.595192 15 O 3.765661 3.765665 5.047446 6.047634 6.047611 16 H 3.358561 2.179721 2.756328 4.094816 4.811664 17 H 3.001796 2.179938 3.193780 4.459796 4.904550 18 H 2.179932 3.001726 4.318307 4.904490 4.459799 19 H 2.179730 3.358597 4.533150 4.811752 4.094859 6 7 8 9 10 6 C 0.000000 7 C 2.564032 0.000000 8 C 3.736308 2.610187 0.000000 9 H 3.917612 4.593771 2.834980 0.000000 10 H 3.417734 5.344222 4.699205 2.487356 0.000000 11 H 2.158334 4.699215 5.344187 4.313907 2.481792 12 H 1.088024 2.834967 4.593748 5.005600 4.313907 13 S 3.760709 1.792488 1.792494 4.296303 5.652195 14 O 3.903104 2.644723 2.644769 4.420581 5.468761 15 O 5.047411 2.686918 2.686894 5.460212 7.034319 16 H 4.533069 3.628493 1.103890 2.630559 4.809285 17 H 4.318401 3.002248 1.104845 3.356006 5.334586 18 H 3.193824 1.104845 3.002219 5.119253 5.988901 19 H 2.756320 1.103890 3.628502 5.461863 5.872798 11 12 13 14 15 11 H 0.000000 12 H 2.487356 0.000000 13 S 5.652124 4.296175 0.000000 14 O 5.468589 4.420259 1.445741 0.000000 15 O 7.034279 5.460153 1.441828 2.483030 0.000000 16 H 5.872687 5.461768 2.460224 2.913462 3.198725 17 H 5.988971 5.119374 2.449374 3.594266 2.877586 18 H 5.334614 3.356111 2.449380 3.594239 2.877644 19 H 4.809318 2.630492 2.460220 2.913412 3.198745 16 17 18 19 16 H 0.000000 17 H 1.745640 0.000000 18 H 4.088092 2.985504 0.000000 19 H 4.577227 4.088115 1.745641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236281 0.7420611 0.6652483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6374427614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000419 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874479512423E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143364 -0.000010582 0.001870651 2 6 0.000143031 0.000008174 0.001871092 3 6 0.000686288 -0.000053053 0.000092368 4 6 0.001583254 0.000007034 -0.002373871 5 6 0.001584226 -0.000005247 -0.002375617 6 6 0.000687691 0.000052557 0.000089791 7 6 0.000252377 -0.000349926 0.002121776 8 6 0.000252304 0.000347243 0.002121096 9 1 0.000053219 -0.000004682 0.000020660 10 1 0.000175647 -0.000006868 -0.000374106 11 1 0.000175781 0.000007199 -0.000374410 12 1 0.000053437 0.000004627 0.000020268 13 16 -0.002083506 0.000000614 -0.000318260 14 8 -0.004105184 0.000002314 0.000338611 15 8 0.000179472 0.000001222 -0.003721302 16 1 0.000026476 -0.000038200 0.000291062 17 1 0.000082838 0.000167487 0.000204484 18 1 0.000082767 -0.000167829 0.000204444 19 1 0.000026520 0.000037914 0.000291262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105184 RMS 0.001105330 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003815454 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 7.56818 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685685 -0.712989 -0.458666 2 6 0 0.685785 0.713343 -0.458040 3 6 0 1.833545 1.414620 -0.109667 4 6 0 2.971279 0.697108 0.293252 5 6 0 2.971154 -0.697731 0.292722 6 6 0 1.833312 -1.414733 -0.110802 7 6 0 -0.678486 -1.306191 -0.613855 8 6 0 -0.678318 1.306871 -0.612575 9 1 0 1.841061 2.502627 -0.106613 10 1 0 3.856359 1.240420 0.622788 11 1 0 3.856127 -1.241453 0.621871 12 1 0 1.840649 -2.502742 -0.108617 13 16 0 -1.648928 0.000032 0.136344 14 8 0 -1.414929 -0.000720 1.562993 15 8 0 -3.009249 0.000381 -0.341974 16 1 0 -0.782140 2.287273 -0.115581 17 1 0 -0.947498 1.502515 -1.666188 18 1 0 -0.947639 -1.500736 -1.667679 19 1 0 -0.782465 -2.287079 -0.117855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442561 1.389427 0.000000 4 C 2.788852 2.405864 1.404139 0.000000 5 C 2.405865 2.788850 2.432715 1.394839 0.000000 6 C 1.389426 2.442560 2.829353 2.432714 1.404139 7 C 1.495638 2.442137 3.737288 4.261083 3.809459 8 C 2.442135 1.495638 2.563977 3.809447 4.261060 9 H 3.434970 2.158634 1.088036 2.167298 3.417436 10 H 3.877954 3.390950 2.158382 1.089564 2.156145 11 H 3.390950 3.877951 3.417706 2.156146 1.089564 12 H 2.158633 3.434969 3.917370 3.417435 2.167298 13 S 2.512539 2.512567 3.766856 4.675131 4.675092 14 O 3.001168 3.001243 3.918362 4.619310 4.619213 15 O 3.764976 3.764978 5.050415 6.054391 6.054372 16 H 3.357646 2.179297 2.757420 4.096818 4.812917 17 H 3.005636 2.179456 3.188210 4.454761 4.902473 18 H 2.179450 3.005569 4.319918 4.902416 4.454765 19 H 2.179306 3.357680 4.532786 4.813000 4.096859 6 7 8 9 10 6 C 0.000000 7 C 2.563977 0.000000 8 C 3.737270 2.613062 0.000000 9 H 3.917369 4.594835 2.834272 0.000000 10 H 3.417705 5.345965 4.700408 2.487291 0.000000 11 H 2.158382 4.700418 5.345933 4.313851 2.481874 12 H 1.088037 2.834262 4.594814 5.005370 4.313851 13 S 3.766781 1.791864 1.791869 4.301400 5.664220 14 O 3.918175 2.642966 2.643007 4.433487 5.496444 15 O 5.050385 2.685797 2.685774 5.462796 7.043085 16 H 4.532710 3.629326 1.104070 2.632041 4.812147 17 H 4.320008 3.011412 1.104914 3.347919 5.327772 18 H 3.188253 1.104914 3.011384 5.122567 5.986533 19 H 2.757414 1.104070 3.629335 5.461163 5.874563 11 12 13 14 15 11 H 0.000000 12 H 2.487291 0.000000 13 S 5.664156 4.301283 0.000000 14 O 5.496286 4.433191 1.445712 0.000000 15 O 7.043049 5.462746 1.441964 2.484101 0.000000 16 H 5.874459 5.461073 2.458915 2.907395 3.200179 17 H 5.986601 5.122683 2.449201 3.592467 2.874155 18 H 5.327799 3.348021 2.449206 3.592443 2.874209 19 H 4.812179 2.631981 2.458912 2.907352 3.200198 16 17 18 19 16 H 0.000000 17 H 1.745729 0.000000 18 H 4.097000 3.003251 0.000000 19 H 4.574353 4.097023 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286713 0.7400309 0.6630325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5343025289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000416 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880142433691E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000180197 -0.000006594 0.001759157 2 6 0.000179905 0.000004439 0.001759562 3 6 0.000693846 -0.000052367 0.000045094 4 6 0.001515573 0.000008213 -0.002284032 5 6 0.001516428 -0.000006527 -0.002285670 6 6 0.000695051 0.000051967 0.000042686 7 6 0.000266255 -0.000290204 0.002030608 8 6 0.000266177 0.000287690 0.002029848 9 1 0.000054721 -0.000004575 0.000014214 10 1 0.000165807 -0.000006403 -0.000357053 11 1 0.000165921 0.000006714 -0.000357337 12 1 0.000054906 0.000004531 0.000013848 13 16 -0.001991687 0.000000534 -0.000161950 14 8 -0.004214250 0.000002055 0.000408383 15 8 0.000242250 0.000001115 -0.003587804 16 1 0.000026913 -0.000036136 0.000271501 17 1 0.000077547 0.000148713 0.000193625 18 1 0.000077481 -0.000149045 0.000193611 19 1 0.000026961 0.000035881 0.000271708 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214250 RMS 0.001078253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003631240 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81245 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686505 -0.712957 -0.450504 2 6 0 0.686605 0.713302 -0.449876 3 6 0 1.836804 1.414487 -0.109576 4 6 0 2.978424 0.697082 0.282541 5 6 0 2.978303 -0.697697 0.282004 6 6 0 1.836577 -1.414601 -0.110722 7 6 0 -0.677154 -1.307449 -0.604291 8 6 0 -0.676986 1.308117 -0.603015 9 1 0 1.844161 2.502505 -0.105980 10 1 0 3.866666 1.240472 0.603304 11 1 0 3.866442 -1.241489 0.602372 12 1 0 1.843759 -2.502623 -0.108004 13 16 0 -1.652383 0.000033 0.136147 14 8 0 -1.430137 -0.000713 1.564635 15 8 0 -3.008390 0.000385 -0.354690 16 1 0 -0.780588 2.285786 -0.100262 17 1 0 -0.943361 1.510745 -1.656115 18 1 0 -0.943506 -1.508984 -1.657607 19 1 0 -0.780911 -2.285606 -0.102523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442425 1.389397 0.000000 4 C 2.788989 2.406062 1.404180 0.000000 5 C 2.406063 2.788987 2.432628 1.394779 0.000000 6 C 1.389396 2.442424 2.829089 2.432627 1.404180 7 C 1.495540 2.442769 3.738137 4.262379 3.810470 8 C 2.442767 1.495539 2.563970 3.810459 4.262357 9 H 3.434831 2.158576 1.088049 2.167269 3.417324 10 H 3.878121 3.391149 2.158430 1.089558 2.156136 11 H 3.391149 3.878118 3.417676 2.156137 1.089558 12 H 2.158575 3.434830 3.917117 3.417324 2.167269 13 S 2.514540 2.514566 3.772995 4.685263 4.685227 14 O 3.008031 3.008100 3.934295 4.643931 4.643843 15 O 3.764345 3.764346 5.053284 6.060808 6.060792 16 H 3.356709 2.178897 2.758621 4.098865 4.814204 17 H 3.009122 2.178926 3.182824 4.449813 4.900303 18 H 2.178920 3.009058 4.321251 4.900249 4.449816 19 H 2.178905 3.356741 4.532458 4.814281 4.098903 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.738121 2.615567 0.000000 9 H 3.917117 4.595770 2.833688 0.000000 10 H 3.417676 5.347569 4.701549 2.487235 0.000000 11 H 2.158430 4.701559 5.347541 4.313801 2.481962 12 H 1.088049 2.833681 4.595752 5.005129 4.313801 13 S 3.772927 1.791320 1.791325 4.306601 5.675987 14 O 3.934123 2.641739 2.641776 4.447256 5.524565 15 O 5.053258 2.684659 2.684637 5.465320 7.051381 16 H 4.532387 3.629887 1.104233 2.633687 4.815045 17 H 4.321337 3.019838 1.105004 3.340178 5.321127 18 H 3.182865 1.105004 3.019811 5.125493 5.984061 19 H 2.758616 1.104232 3.629896 5.460497 5.876342 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 S 5.675929 4.306496 0.000000 14 O 5.524421 4.446984 1.445674 0.000000 15 O 7.051350 5.465277 1.442108 2.484894 0.000000 16 H 5.876245 5.460414 2.457760 2.902046 3.201702 17 H 5.984126 5.125604 2.448911 3.590918 2.870408 18 H 5.321152 3.340275 2.448916 3.590896 2.870458 19 H 4.815075 2.633632 2.457758 2.902008 3.201720 16 17 18 19 16 H 0.000000 17 H 1.745813 0.000000 18 H 4.105136 3.019730 0.000000 19 H 4.571393 4.105158 1.745813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333952 0.7379535 0.6608374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4266763348 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885641206357E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204175 -0.000003625 0.001664112 2 6 0.000203918 0.000001661 0.001664485 3 6 0.000691418 -0.000051470 0.000005066 4 6 0.001446152 0.000009140 -0.002201051 5 6 0.001446907 -0.000007527 -0.002202581 6 6 0.000692465 0.000051144 0.000002821 7 6 0.000273648 -0.000250046 0.001961461 8 6 0.000273569 0.000247664 0.001960676 9 1 0.000055267 -0.000004456 0.000008546 10 1 0.000156352 -0.000005998 -0.000341522 11 1 0.000156451 0.000006291 -0.000341787 12 1 0.000055427 0.000004421 0.000008204 13 16 -0.001902212 0.000000462 -0.000049017 14 8 -0.004256849 0.000001849 0.000444398 15 8 0.000302850 0.000001045 -0.003471769 16 1 0.000027464 -0.000035027 0.000257682 17 1 0.000072774 0.000135988 0.000186195 18 1 0.000072713 -0.000136309 0.000186193 19 1 0.000027513 0.000034793 0.000257888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256849 RMS 0.001051805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529341 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05673 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687445 -0.712915 -0.442542 2 6 0 0.687543 0.713250 -0.441912 3 6 0 1.840132 1.414351 -0.109660 4 6 0 2.985432 0.697062 0.271914 5 6 0 2.985314 -0.697670 0.271369 6 6 0 1.839910 -1.414467 -0.110816 7 6 0 -0.675761 -1.308585 -0.594758 8 6 0 -0.675593 1.309242 -0.593486 9 1 0 1.847364 2.502380 -0.105634 10 1 0 3.876674 1.240526 0.584097 11 1 0 3.876456 -1.241528 0.583150 12 1 0 1.846971 -2.502500 -0.107677 13 16 0 -1.655773 0.000033 0.136116 14 8 0 -1.445848 -0.000707 1.566423 15 8 0 -3.007294 0.000389 -0.367370 16 1 0 -0.778960 2.284248 -0.085214 17 1 0 -0.939353 1.518587 -1.646040 18 1 0 -0.939502 -1.516843 -1.647533 19 1 0 -0.779280 -2.284084 -0.087464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442286 1.389386 0.000000 4 C 2.789127 2.406263 1.404213 0.000000 5 C 2.406264 2.789125 2.432542 1.394732 0.000000 6 C 1.389386 2.442285 2.828819 2.432541 1.404213 7 C 1.495434 2.443313 3.738906 4.263575 3.811412 8 C 2.443312 1.495433 2.563982 3.811402 4.263556 9 H 3.434683 2.158531 1.088060 2.167237 3.417218 10 H 3.878286 3.391352 2.158476 1.089552 2.156136 11 H 3.391352 3.878283 3.417645 2.156136 1.089552 12 H 2.158530 3.434682 3.916858 3.417218 2.167237 13 S 2.516706 2.516729 3.779160 4.695218 4.695186 14 O 3.015646 3.015709 3.950861 4.668927 4.668846 15 O 3.763714 3.763714 5.056010 6.066860 6.066846 16 H 3.355743 2.178509 2.759884 4.100896 4.815470 17 H 3.012387 2.178366 3.177556 4.444928 4.898087 18 H 2.178361 3.012327 4.322420 4.898036 4.444931 19 H 2.178516 3.355774 4.532133 4.815541 4.100932 6 7 8 9 10 6 C 0.000000 7 C 2.563983 0.000000 8 C 3.738892 2.617828 0.000000 9 H 3.916858 4.596614 2.833177 0.000000 10 H 3.417645 5.349049 4.702612 2.487188 0.000000 11 H 2.158476 4.702621 5.349023 4.313756 2.482054 12 H 1.088061 2.833171 4.596598 5.004881 4.313756 13 S 3.779098 1.790834 1.790838 4.311862 5.687484 14 O 3.950703 2.640888 2.640922 4.461666 5.552914 15 O 5.055988 2.683499 2.683478 5.467739 7.059195 16 H 4.532067 3.630253 1.104383 2.635446 4.817910 17 H 4.322501 3.027800 1.105108 3.332640 5.314597 18 H 3.177594 1.105108 3.027775 5.128180 5.981538 19 H 2.759880 1.104383 3.630262 5.459838 5.878076 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 S 5.687431 4.311766 0.000000 14 O 5.552782 4.461417 1.445631 0.000000 15 O 7.059168 5.467703 1.442257 2.485492 0.000000 16 H 5.877985 5.459760 2.456710 2.897182 3.203295 17 H 5.981600 5.128284 2.448539 3.589528 2.866409 18 H 5.314621 3.332732 2.448543 3.589508 2.866457 19 H 4.817938 2.635396 2.456709 2.897148 3.203312 16 17 18 19 16 H 0.000000 17 H 1.745893 0.000000 18 H 4.112774 3.035430 0.000000 19 H 4.568333 4.112795 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378470 0.7358585 0.6586726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3165746679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 -0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890986247687E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000219154 -0.000001446 0.001581358 2 6 0.000218924 -0.000000371 0.001581702 3 6 0.000681822 -0.000050520 -0.000028125 4 6 0.001376855 0.000009869 -0.002123998 5 6 0.001377524 -0.000008311 -0.002125422 6 6 0.000682741 0.000050256 -0.000030211 7 6 0.000276502 -0.000223033 0.001906658 8 6 0.000276426 0.000220759 0.001905886 9 1 0.000055073 -0.000004340 0.000003753 10 1 0.000147301 -0.000005656 -0.000327336 11 1 0.000147387 0.000005935 -0.000327582 12 1 0.000055212 0.000004312 0.000003437 13 16 -0.001815596 0.000000399 0.000032387 14 8 -0.004252626 0.000001680 0.000456858 15 8 0.000360395 0.000000996 -0.003366970 16 1 0.000028008 -0.000034566 0.000247677 17 1 0.000068450 0.000127329 0.000181023 18 1 0.000068392 -0.000127639 0.000181028 19 1 0.000028057 0.000034347 0.000247877 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252626 RMS 0.001025407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483952 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30102 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688470 -0.712864 -0.434747 2 6 0 0.688568 0.713190 -0.434115 3 6 0 1.843496 1.414213 -0.109896 4 6 0 2.992289 0.697048 0.261360 5 6 0 2.992175 -0.697647 0.260809 6 6 0 1.843278 -1.414330 -0.111063 7 6 0 -0.674322 -1.309643 -0.585210 8 6 0 -0.674154 1.310289 -0.583942 9 1 0 1.850633 2.502253 -0.105540 10 1 0 3.886384 1.240580 0.565135 11 1 0 3.886173 -1.241568 0.564173 12 1 0 1.850249 -2.502374 -0.107601 13 16 0 -1.659095 0.000034 0.136213 14 8 0 -1.461922 -0.000701 1.568287 15 8 0 -3.005958 0.000392 -0.380029 16 1 0 -0.777256 2.282654 -0.070274 17 1 0 -0.935468 1.526211 -1.635897 18 1 0 -0.935620 -1.524486 -1.637391 19 1 0 -0.777574 -2.282503 -0.072512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442144 1.389392 0.000000 4 C 2.789265 2.406466 1.404238 0.000000 5 C 2.406467 2.789263 2.432456 1.394695 0.000000 6 C 1.389392 2.442143 2.828544 2.432456 1.404238 7 C 1.495322 2.443799 3.739616 4.264684 3.812281 8 C 2.443798 1.495321 2.563997 3.812271 4.264666 9 H 3.434527 2.158496 1.088072 2.167201 3.417117 10 H 3.878448 3.391558 2.158520 1.089547 2.156143 11 H 3.391559 3.878445 3.417612 2.156143 1.089547 12 H 2.158495 3.434526 3.916594 3.417117 2.167201 13 S 2.518985 2.519005 3.785316 4.704983 4.704954 14 O 3.023824 3.023882 3.967880 4.694136 4.694062 15 O 3.763048 3.763047 5.058563 6.072535 6.072522 16 H 3.354746 2.178127 2.761177 4.102877 4.816681 17 H 3.015525 2.177791 3.172359 4.440087 4.895857 18 H 2.177786 3.015469 4.323503 4.895808 4.440089 19 H 2.178134 3.354774 4.531790 4.816748 4.102910 6 7 8 9 10 6 C 0.000000 7 C 2.563998 0.000000 8 C 3.739603 2.619933 0.000000 9 H 3.916594 4.597395 2.832702 0.000000 10 H 3.417612 5.350418 4.703588 2.487147 0.000000 11 H 2.158520 4.703597 5.350395 4.313714 2.482148 12 H 1.088072 2.832697 4.597381 5.004627 4.313714 13 S 3.785260 1.790387 1.790391 4.317145 5.698707 14 O 3.967734 2.640302 2.640334 4.476550 5.581350 15 O 5.058545 2.682316 2.682297 5.470021 7.066525 16 H 4.531728 3.630476 1.104526 2.637285 4.820705 17 H 4.323579 3.035492 1.105223 3.325208 5.308143 18 H 3.172395 1.105223 3.035468 5.130731 5.978999 19 H 2.761173 1.104526 3.630484 5.459163 5.879729 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 S 5.698660 4.317058 0.000000 14 O 5.581229 4.476321 1.445584 0.000000 15 O 7.066502 5.469991 1.442409 2.485957 0.000000 16 H 5.879645 5.459090 2.455734 2.892639 3.204962 17 H 5.979057 5.130829 2.448107 3.588232 2.862212 18 H 5.308165 3.325295 2.448111 3.588215 2.862256 19 H 4.820731 2.637238 2.455733 2.892607 3.204977 16 17 18 19 16 H 0.000000 17 H 1.745970 0.000000 18 H 4.120103 3.050698 0.000000 19 H 4.565158 4.120123 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420644 0.7337661 0.6565441 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2054018536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 -0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896183785682E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227848 0.000000127 0.001507982 2 6 0.000227644 -0.000001825 0.001508299 3 6 0.000667186 -0.000049571 -0.000055221 4 6 0.001308792 0.000010444 -0.002051978 5 6 0.001309389 -0.000008930 -0.002053300 6 6 0.000667997 0.000049357 -0.000057155 7 6 0.000276191 -0.000204716 0.001860920 8 6 0.000276121 0.000202533 0.001860182 9 1 0.000054324 -0.000004233 -0.000000197 10 1 0.000138663 -0.000005371 -0.000314313 11 1 0.000138739 0.000005638 -0.000314540 12 1 0.000054446 0.000004210 -0.000000492 13 16 -0.001732037 0.000000344 0.000090902 14 8 -0.004215738 0.000001539 0.000453046 15 8 0.000414444 0.000000961 -0.003269200 16 1 0.000028480 -0.000034540 0.000240133 17 1 0.000064519 0.000121337 0.000177300 18 1 0.000064464 -0.000121636 0.000177306 19 1 0.000028527 0.000034331 0.000240326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215738 RMS 0.000998912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479382 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54531 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689559 -0.712805 -0.427092 2 6 0 0.689655 0.713124 -0.426459 3 6 0 1.846873 1.414074 -0.110263 4 6 0 2.998990 0.697038 0.250871 5 6 0 2.998879 -0.697630 0.250312 6 6 0 1.846660 -1.414191 -0.111440 7 6 0 -0.672850 -1.310654 -0.575616 8 6 0 -0.672683 1.311288 -0.574351 9 1 0 1.853940 2.502124 -0.105662 10 1 0 3.895804 1.240635 0.546384 11 1 0 3.895598 -1.241608 0.545409 12 1 0 1.853563 -2.502246 -0.107742 13 16 0 -1.662350 0.000035 0.136408 14 8 0 -1.478262 -0.000695 1.570174 15 8 0 -3.004385 0.000396 -0.392677 16 1 0 -0.775480 2.280996 -0.055329 17 1 0 -0.931699 1.533738 -1.625642 18 1 0 -0.931854 -1.532030 -1.627136 19 1 0 -0.775794 -2.280859 -0.057555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442001 1.389411 0.000000 4 C 2.789402 2.406670 1.404255 0.000000 5 C 2.406671 2.789401 2.432370 1.394667 0.000000 6 C 1.389411 2.442001 2.828265 2.432370 1.404255 7 C 1.495205 2.444247 3.740280 4.265714 3.813076 8 C 2.444247 1.495205 2.564002 3.813067 4.265698 9 H 3.434366 2.158469 1.088083 2.167162 3.417020 10 H 3.878607 3.391766 2.158560 1.089541 2.156155 11 H 3.391767 3.878604 3.417576 2.156155 1.089541 12 H 2.158469 3.434365 3.916326 3.417019 2.167162 13 S 2.521339 2.521358 3.791438 4.714553 4.714527 14 O 3.032428 3.032482 3.985219 4.719447 4.719380 15 O 3.762321 3.762320 5.060923 6.077827 6.077816 16 H 3.353713 2.177747 2.762482 4.104790 4.817822 17 H 3.018601 2.177208 3.167199 4.435277 4.893633 18 H 2.177204 3.018549 4.324553 4.893587 4.435279 19 H 2.177754 3.353739 4.531412 4.817883 4.104821 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740269 2.621942 0.000000 9 H 3.916326 4.598129 2.832240 0.000000 10 H 3.417576 5.351687 4.704477 2.487112 0.000000 11 H 2.158560 4.704485 5.351666 4.313674 2.482243 12 H 1.088083 2.832235 4.598117 5.004370 4.313674 13 S 3.791387 1.789970 1.789973 4.322423 5.709662 14 O 3.985086 2.639905 2.639933 4.491782 5.609780 15 O 5.060908 2.681114 2.681096 5.472142 7.073375 16 H 4.531354 3.630589 1.104665 2.639181 4.823411 17 H 4.324624 3.043045 1.105344 3.317814 5.301734 18 H 3.167233 1.105344 3.043023 5.133218 5.976466 19 H 2.762478 1.104664 3.630597 5.458456 5.881283 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 S 5.709619 4.322344 0.000000 14 O 5.609669 4.491572 1.445536 0.000000 15 O 7.073355 5.472117 1.442563 2.486330 0.000000 16 H 5.881206 5.458389 2.454809 2.888300 3.206705 17 H 5.976521 5.133310 2.447635 3.586985 2.857861 18 H 5.301754 3.317895 2.447639 3.586969 2.857902 19 H 4.823434 2.639138 2.454807 2.888272 3.206719 16 17 18 19 16 H 0.000000 17 H 1.746047 0.000000 18 H 4.127251 3.065769 0.000000 19 H 4.561855 4.127270 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460768 0.7316897 0.6544554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0941345373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000394 0.000000 0.000155 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901237954945E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232151 0.000001247 0.001441895 2 6 0.000231965 -0.000002846 0.001442191 3 6 0.000649109 -0.000048633 -0.000077064 4 6 0.001242606 0.000010912 -0.001984204 5 6 0.001243137 -0.000009437 -0.001985431 6 6 0.000649826 0.000048461 -0.000078850 7 6 0.000273680 -0.000192057 0.001820702 8 6 0.000273618 0.000189953 0.001820010 9 1 0.000053170 -0.000004134 -0.000003395 10 1 0.000130433 -0.000005135 -0.000302279 11 1 0.000130500 0.000005393 -0.000302489 12 1 0.000053278 0.000004116 -0.000003667 13 16 -0.001651583 0.000000296 0.000132795 14 8 -0.004156228 0.000001416 0.000438113 15 8 0.000464786 0.000000936 -0.003175726 16 1 0.000028844 -0.000034803 0.000234126 17 1 0.000060935 0.000117053 0.000174479 18 1 0.000060884 -0.000117341 0.000174483 19 1 0.000028889 0.000034601 0.000234309 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156228 RMS 0.000972346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506057 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.78961 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690694 -0.712741 -0.419555 2 6 0 0.690789 0.713052 -0.418921 3 6 0 1.850247 1.413933 -0.110745 4 6 0 3.005533 0.697031 0.240433 5 6 0 3.005424 -0.697616 0.239869 6 6 0 1.850038 -1.414051 -0.111930 7 6 0 -0.671354 -1.311637 -0.565955 8 6 0 -0.671187 1.312260 -0.564694 9 1 0 1.857261 2.501993 -0.105971 10 1 0 3.904943 1.240690 0.527815 11 1 0 3.904743 -1.241648 0.526827 12 1 0 1.856891 -2.502116 -0.108067 13 16 0 -1.665538 0.000035 0.136677 14 8 0 -1.494797 -0.000690 1.572047 15 8 0 -3.002576 0.000400 -0.405321 16 1 0 -0.773635 2.279268 -0.040306 17 1 0 -0.928037 1.541246 -1.615245 18 1 0 -0.928196 -1.539556 -1.616740 19 1 0 -0.773948 -2.279145 -0.042521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441858 1.389442 0.000000 4 C 2.789539 2.406874 1.404265 0.000000 5 C 2.406875 2.789538 2.432283 1.394647 0.000000 6 C 1.389441 2.441857 2.827984 2.432283 1.404265 7 C 1.495086 2.444671 3.740911 4.266674 3.813800 8 C 2.444671 1.495085 2.563988 3.813792 4.266660 9 H 3.434200 2.158449 1.088093 2.167120 3.416925 10 H 3.878763 3.391975 2.158598 1.089537 2.156171 11 H 3.391975 3.878761 3.417537 2.156172 1.089537 12 H 2.158449 3.434199 3.916055 3.416925 2.167120 13 S 2.523741 2.523759 3.797508 4.723926 4.723902 14 O 3.041359 3.041408 4.002782 4.744784 4.744722 15 O 3.761517 3.761516 5.063076 6.082736 6.082726 16 H 3.352642 2.177366 2.763788 4.106629 4.818882 17 H 3.021659 2.176625 3.162055 4.430487 4.891428 18 H 2.176621 3.021610 4.325606 4.891385 4.430489 19 H 2.177372 3.352667 4.530991 4.818938 4.106657 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740901 2.623897 0.000000 9 H 3.916055 4.598831 2.831773 0.000000 10 H 3.417537 5.352868 4.705280 2.487081 0.000000 11 H 2.158598 4.705288 5.352850 4.313637 2.482338 12 H 1.088093 2.831770 4.598820 5.004109 4.313637 13 S 3.797462 1.789574 1.789577 4.327676 5.720355 14 O 4.002660 2.639638 2.639665 4.507267 5.638141 15 O 5.063063 2.679896 2.679879 5.474084 7.079751 16 H 4.530938 3.630615 1.104800 2.641124 4.826023 17 H 4.325672 3.050547 1.105470 3.310412 5.295350 18 H 3.162086 1.105471 3.050526 5.135690 5.973953 19 H 2.763784 1.104799 3.630622 5.457707 5.882732 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 S 5.720316 4.327605 0.000000 14 O 5.638040 4.507075 1.445489 0.000000 15 O 7.079734 5.474063 1.442717 2.486641 0.000000 16 H 5.882662 5.457645 2.453918 2.884087 3.208528 17 H 5.974005 5.135775 2.447134 3.585751 2.853390 18 H 5.295369 3.310487 2.447138 3.585736 2.853428 19 H 4.826044 2.641083 2.453917 2.884062 3.208541 16 17 18 19 16 H 0.000000 17 H 1.746124 0.000000 18 H 4.134301 3.080802 0.000000 19 H 4.558414 4.134319 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499076 0.7296384 0.6524085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9834498350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 -0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906151836696E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233393 0.000002006 0.001381580 2 6 0.000233225 -0.000003520 0.001381855 3 6 0.000628727 -0.000047709 -0.000094476 4 6 0.001178649 0.000011280 -0.001919998 5 6 0.001179123 -0.000009837 -0.001921128 6 6 0.000629366 0.000047571 -0.000096124 7 6 0.000269647 -0.000183007 0.001783680 8 6 0.000269592 0.000180975 0.001783038 9 1 0.000051730 -0.000004042 -0.000005947 10 1 0.000122599 -0.000004941 -0.000291081 11 1 0.000122658 0.000005190 -0.000291274 12 1 0.000051825 0.000004029 -0.000006198 13 16 -0.001574213 0.000000256 0.000162586 14 8 -0.004081161 0.000001305 0.000415687 15 8 0.000511357 0.000000915 -0.003084835 16 1 0.000029087 -0.000035253 0.000229037 17 1 0.000057658 0.000113828 0.000172194 18 1 0.000057610 -0.000114104 0.000172195 19 1 0.000029129 0.000035057 0.000229209 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081161 RMS 0.000945791 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555547 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.03390 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691863 -0.712673 -0.412119 2 6 0 0.691958 0.712975 -0.411483 3 6 0 1.853604 1.413791 -0.111324 4 6 0 3.011919 0.697028 0.230040 5 6 0 3.011812 -0.697605 0.229469 6 6 0 1.853399 -1.413910 -0.112518 7 6 0 -0.669840 -1.312605 -0.556215 8 6 0 -0.669673 1.313217 -0.554957 9 1 0 1.860580 2.501861 -0.106436 10 1 0 3.913812 1.240744 0.509400 11 1 0 3.913617 -1.241688 0.508400 12 1 0 1.860215 -2.501985 -0.108548 13 16 0 -1.668658 0.000036 0.137004 14 8 0 -1.511475 -0.000685 1.573877 15 8 0 -3.000534 0.000404 -0.417960 16 1 0 -0.771728 2.277465 -0.025157 17 1 0 -0.924476 1.548786 -1.604687 18 1 0 -0.924638 -1.547113 -1.606183 19 1 0 -0.772038 -2.277357 -0.027361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425648 0.000000 3 C 2.441715 1.389482 0.000000 4 C 2.789675 2.407078 1.404268 0.000000 5 C 2.407078 2.789673 2.432196 1.394633 0.000000 6 C 1.389482 2.441714 2.827701 2.432196 1.404268 7 C 1.494964 2.445080 3.741515 4.267572 3.814457 8 C 2.445080 1.494963 2.563953 3.814450 4.267559 9 H 3.434031 2.158435 1.088104 2.167076 3.416833 10 H 3.878916 3.392184 2.158633 1.089532 2.156192 11 H 3.392184 3.878915 3.417495 2.156192 1.089532 12 H 2.158435 3.434031 3.915783 3.416833 2.167076 13 S 2.526173 2.526189 3.803512 4.733102 4.733081 14 O 3.050542 3.050587 4.020498 4.770093 4.770037 15 O 3.760626 3.760624 5.065012 6.087263 6.087256 16 H 3.351532 2.176983 2.765091 4.108393 4.819860 17 H 3.024726 2.176045 3.156911 4.425711 4.889250 18 H 2.176041 3.024681 4.326684 4.889209 4.425712 19 H 2.176989 3.351555 4.530521 4.819912 4.108418 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741506 2.625823 0.000000 9 H 3.915782 4.599508 2.831294 0.000000 10 H 3.417495 5.353970 4.706001 2.487053 0.000000 11 H 2.158633 4.706007 5.353953 4.313600 2.482432 12 H 1.088104 2.831291 4.599499 5.003847 4.313600 13 S 3.803471 1.789195 1.789197 4.332887 5.730795 14 O 4.020387 2.639465 2.639489 4.522935 5.666392 15 O 5.065001 2.678664 2.678649 5.475834 7.085663 16 H 4.530472 3.630566 1.104933 2.643105 4.828543 17 H 4.326745 3.058054 1.105600 3.302974 5.288977 18 H 3.156940 1.105600 3.058035 5.138178 5.971469 19 H 2.765088 1.104933 3.630573 5.456909 5.884075 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 S 5.730760 4.332823 0.000000 14 O 5.666300 4.522759 1.445444 0.000000 15 O 7.085648 5.475817 1.442871 2.486907 0.000000 16 H 5.884011 5.456852 2.453052 2.879948 3.210433 17 H 5.971518 5.138257 2.446615 3.584508 2.848829 18 H 5.288994 3.303044 2.446618 3.584494 2.848864 19 H 4.828562 2.643068 2.453051 2.879924 3.210444 16 17 18 19 16 H 0.000000 17 H 1.746202 0.000000 18 H 4.141308 3.095900 0.000000 19 H 4.554823 4.141324 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535749 0.7276183 0.6504044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8738157082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910927972848E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000232495 0.000002489 0.001325905 2 6 0.000232345 -0.000003929 0.001326158 3 6 0.000606887 -0.000046793 -0.000108206 4 6 0.001117077 0.000011570 -0.001858785 5 6 0.001117500 -0.000010159 -0.001859827 6 6 0.000607455 0.000046687 -0.000109719 7 6 0.000264560 -0.000176205 0.001748356 8 6 0.000264512 0.000174239 0.001747770 9 1 0.000050095 -0.000003957 -0.000007957 10 1 0.000115144 -0.000004780 -0.000280585 11 1 0.000115195 0.000005022 -0.000280764 12 1 0.000050179 0.000003947 -0.000008188 13 16 -0.001499863 0.000000219 0.000183529 14 8 -0.003995487 0.000001208 0.000388317 15 8 0.000554196 0.000000897 -0.002995498 16 1 0.000029206 -0.000035819 0.000224461 17 1 0.000054652 0.000111233 0.000170207 18 1 0.000054607 -0.000111498 0.000170204 19 1 0.000029246 0.000035628 0.000224623 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995487 RMS 0.000919336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627294 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 9.27820 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693058 -0.712601 -0.404770 2 6 0 0.693152 0.712896 -0.404132 3 6 0 1.856936 1.413648 -0.111987 4 6 0 3.018148 0.697028 0.219682 5 6 0 3.018043 -0.697597 0.219106 6 6 0 1.856734 -1.413768 -0.113190 7 6 0 -0.668312 -1.313567 -0.546389 8 6 0 -0.668146 1.314169 -0.545134 9 1 0 1.863882 2.501729 -0.107035 10 1 0 3.922421 1.240799 0.491116 11 1 0 3.922230 -1.241727 0.490105 12 1 0 1.863524 -2.501853 -0.109161 13 16 0 -1.671713 0.000036 0.137377 14 8 0 -1.528261 -0.000680 1.575642 15 8 0 -2.998261 0.000408 -0.430593 16 1 0 -0.769764 2.275584 -0.009855 17 1 0 -0.921006 1.556392 -1.593958 18 1 0 -0.921172 -1.554736 -1.595455 19 1 0 -0.770072 -2.275490 -0.012048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425497 0.000000 3 C 2.441571 1.389531 0.000000 4 C 2.789810 2.407281 1.404265 0.000000 5 C 2.407281 2.789809 2.432108 1.394625 0.000000 6 C 1.389530 2.441571 2.827417 2.432108 1.404265 7 C 1.494839 2.445480 3.742097 4.268412 3.815051 8 C 2.445480 1.494839 2.563894 3.815045 4.268402 9 H 3.433860 2.158425 1.088114 2.167029 3.416744 10 H 3.879067 3.392392 2.158665 1.089528 2.156215 11 H 3.392392 3.879066 3.417451 2.156216 1.089528 12 H 2.158425 3.433859 3.915508 3.416744 2.167029 13 S 2.528620 2.528634 3.809442 4.742085 4.742066 14 O 3.059921 3.059962 4.038313 4.795337 4.795285 15 O 3.759639 3.759637 5.066725 6.091413 6.091407 16 H 3.350382 2.176597 2.766391 4.110086 4.820759 17 H 3.027821 2.175472 3.151757 4.420942 4.887102 18 H 2.175468 3.027779 4.327801 4.887065 4.420942 19 H 2.176603 3.350403 4.530000 4.820806 4.110108 6 7 8 9 10 6 C 0.000000 7 C 2.563895 0.000000 8 C 3.742089 2.627736 0.000000 9 H 3.915508 4.600166 2.830795 0.000000 10 H 3.417451 5.355000 4.706644 2.487028 0.000000 11 H 2.158666 4.706650 5.354986 4.313564 2.482526 12 H 1.088114 2.830792 4.600157 5.003583 4.313564 13 S 3.809405 1.788828 1.788830 4.338046 5.740989 14 O 4.038212 2.639356 2.639378 4.538731 5.694505 15 O 5.066716 2.677424 2.677410 5.477384 7.091118 16 H 4.529955 3.630450 1.105066 2.645124 4.830978 17 H 4.327858 3.065603 1.105731 3.295482 5.282604 18 H 3.151784 1.105731 3.065585 5.140703 5.969018 19 H 2.766388 1.105065 3.630457 5.456056 5.885316 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 S 5.740957 4.337987 0.000000 14 O 5.694421 4.538572 1.445401 0.000000 15 O 7.091105 5.477370 1.443024 2.487144 0.000000 16 H 5.885257 5.456004 2.452205 2.875847 3.212421 17 H 5.969063 5.140776 2.446084 3.583238 2.844203 18 H 5.282620 3.295547 2.446086 3.583226 2.844236 19 H 4.830995 2.645089 2.452204 2.875825 3.212431 16 17 18 19 16 H 0.000000 17 H 1.746280 0.000000 18 H 4.148302 3.111128 0.000000 19 H 4.551074 4.148317 1.746280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570932 0.7256331 0.6484435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7655546961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000374 0.000000 0.000173 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915568622163E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230094 0.000002768 0.001274006 2 6 0.000229958 -0.000004141 0.001274237 3 6 0.000584205 -0.000045887 -0.000118898 4 6 0.001057927 0.000011804 -0.001800097 5 6 0.001058304 -0.000010422 -0.001801057 6 6 0.000584707 0.000045808 -0.000120286 7 6 0.000258749 -0.000170757 0.001713813 8 6 0.000258709 0.000168856 0.001713280 9 1 0.000048329 -0.000003875 -0.000009522 10 1 0.000108045 -0.000004646 -0.000270682 11 1 0.000108089 0.000004881 -0.000270845 12 1 0.000048404 0.000003868 -0.000009734 13 16 -0.001428433 0.000000187 0.000197968 14 8 -0.003902665 0.000001118 0.000357799 15 8 0.000593398 0.000000881 -0.002907137 16 1 0.000029210 -0.000036453 0.000220140 17 1 0.000051883 0.000108989 0.000168365 18 1 0.000051840 -0.000109243 0.000168357 19 1 0.000029248 0.000036266 0.000220293 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902665 RMS 0.000893057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716423 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52249 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694272 -0.712526 -0.397495 2 6 0 0.694366 0.712813 -0.396856 3 6 0 1.860234 1.413506 -0.112724 4 6 0 3.024222 0.697031 0.209353 5 6 0 3.024120 -0.697591 0.208772 6 6 0 1.860035 -1.413626 -0.113935 7 6 0 -0.666775 -1.314528 -0.536473 8 6 0 -0.666609 1.315119 -0.535222 9 1 0 1.867159 2.501596 -0.107746 10 1 0 3.930777 1.240852 0.472944 11 1 0 3.930590 -1.241766 0.471922 12 1 0 1.866806 -2.501721 -0.109887 13 16 0 -1.674704 0.000037 0.137787 14 8 0 -1.545126 -0.000675 1.577328 15 8 0 -2.995761 0.000411 -0.443219 16 1 0 -0.767749 2.273621 0.005617 17 1 0 -0.917621 1.564082 -1.583050 18 1 0 -0.917790 -1.562443 -1.584550 19 1 0 -0.768054 -2.273540 0.003434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425340 0.000000 3 C 2.441429 1.389587 0.000000 4 C 2.789943 2.407482 1.404257 0.000000 5 C 2.407483 2.789943 2.432019 1.394622 0.000000 6 C 1.389586 2.441428 2.827132 2.432019 1.404257 7 C 1.494714 2.445876 3.742660 4.269202 3.815587 8 C 2.445876 1.494714 2.563810 3.815581 4.269192 9 H 3.433686 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392600 2.158695 1.089524 2.156242 11 H 3.392600 3.879214 3.417404 2.156242 1.089524 12 H 2.158419 3.433686 3.915233 3.416656 2.166980 13 S 2.531071 2.531084 3.815290 4.750877 4.750860 14 O 3.069456 3.069494 4.056188 4.820487 4.820440 15 O 3.758552 3.758550 5.068210 6.095188 6.095183 16 H 3.349191 2.176209 2.767688 4.111713 4.821580 17 H 3.030954 2.174906 3.146587 4.416176 4.884988 18 H 2.174902 3.030916 4.328967 4.884953 4.416177 19 H 2.176214 3.349210 4.529426 4.821624 4.111734 6 7 8 9 10 6 C 0.000000 7 C 2.563811 0.000000 8 C 3.742654 2.629647 0.000000 9 H 3.915233 4.600808 2.830273 0.000000 10 H 3.417404 5.355966 4.707215 2.487005 0.000000 11 H 2.158695 4.707220 5.355953 4.313528 2.482618 12 H 1.088124 2.830271 4.600800 5.003318 4.313528 13 S 3.815257 1.788471 1.788473 4.343142 5.750945 14 O 4.056097 2.639293 2.639313 4.554616 5.722462 15 O 5.068203 2.676180 2.676167 5.478727 7.096124 16 H 4.529385 3.630272 1.105198 2.647180 4.833337 17 H 4.329020 3.073214 1.105863 3.287925 5.276225 18 H 3.146612 1.105863 3.073197 5.143277 5.966602 19 H 2.767685 1.105198 3.630278 5.455148 5.886459 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 S 5.750917 4.343089 0.000000 14 O 5.722386 4.554471 1.445361 0.000000 15 O 7.096113 5.478716 1.443176 2.487358 0.000000 16 H 5.886406 5.455099 2.451372 2.871761 3.214494 17 H 5.966644 5.143345 2.445545 3.581929 2.839532 18 H 5.276239 3.287985 2.445548 3.581918 2.839562 19 H 4.833352 2.647148 2.451371 2.871742 3.214504 16 17 18 19 16 H 0.000000 17 H 1.746359 0.000000 18 H 4.155301 3.126525 0.000000 19 H 4.547162 4.155315 1.746360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604740 0.7236853 0.6465259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6588884364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 -0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920075890477E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226628 0.000002897 0.001225221 2 6 0.000226508 -0.000004208 0.001225433 3 6 0.000561120 -0.000044991 -0.000127101 4 6 0.001001160 0.000012001 -0.001743555 5 6 0.001001496 -0.000010647 -0.001744435 6 6 0.000561566 0.000044935 -0.000128373 7 6 0.000252446 -0.000166093 0.001679497 8 6 0.000252412 0.000164250 0.001679016 9 1 0.000046486 -0.000003797 -0.000010723 10 1 0.000101281 -0.000004535 -0.000261276 11 1 0.000101320 0.000004762 -0.000261426 12 1 0.000046553 0.000003792 -0.000010917 13 16 -0.001359818 0.000000158 0.000207583 14 8 -0.003805115 0.000001036 0.000325411 15 8 0.000629104 0.000000867 -0.002819459 16 1 0.000029110 -0.000037122 0.000215915 17 1 0.000049320 0.000106918 0.000166572 18 1 0.000049280 -0.000107163 0.000166560 19 1 0.000029144 0.000036939 0.000216058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805115 RMS 0.000867015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821003 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76679 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695500 -0.712449 -0.390287 2 6 0 0.695593 0.712729 -0.389646 3 6 0 1.863494 1.413363 -0.113525 4 6 0 3.030145 0.697035 0.199048 5 6 0 3.030044 -0.697588 0.198462 6 6 0 1.863298 -1.413483 -0.114743 7 6 0 -0.665230 -1.315491 -0.526467 8 6 0 -0.665064 1.316071 -0.525218 9 1 0 1.870402 2.501463 -0.108554 10 1 0 3.938890 1.240905 0.454868 11 1 0 3.938707 -1.241804 0.453836 12 1 0 1.870054 -2.501589 -0.110708 13 16 0 -1.677631 0.000037 0.138225 14 8 0 -1.562052 -0.000671 1.578921 15 8 0 -2.993035 0.000415 -0.455833 16 1 0 -0.765686 2.271572 0.021267 17 1 0 -0.914314 1.571867 -1.571961 18 1 0 -0.914486 -1.570245 -1.573463 19 1 0 -0.765988 -2.271506 0.019094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425178 0.000000 3 C 2.441287 1.389649 0.000000 4 C 2.790076 2.407683 1.404243 0.000000 5 C 2.407683 2.790076 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826846 2.431930 1.404243 7 C 1.494587 2.446270 3.743209 4.269945 3.816068 8 C 2.446270 1.494587 2.563702 3.816063 4.269936 9 H 3.433511 2.158416 1.088134 2.166929 3.416571 10 H 3.879362 3.392808 2.158721 1.089521 2.156270 11 H 3.392808 3.879361 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914958 3.416571 2.166929 13 S 2.533518 2.533529 3.821052 4.759481 4.759465 14 O 3.079115 3.079149 4.074093 4.845525 4.845483 15 O 3.757361 3.757359 5.069464 6.098593 6.098589 16 H 3.347958 2.175817 2.768985 4.113283 4.822330 17 H 3.034132 2.174348 3.141398 4.411413 4.882907 18 H 2.174345 3.034097 4.330186 4.882875 4.411413 19 H 2.175822 3.347976 4.528799 4.822370 4.113302 6 7 8 9 10 6 C 0.000000 7 C 2.563702 0.000000 8 C 3.743203 2.631562 0.000000 9 H 3.914958 4.601437 2.829727 0.000000 10 H 3.417355 5.356874 4.707718 2.486985 0.000000 11 H 2.158721 4.707723 5.356862 4.313492 2.482709 12 H 1.088134 2.829725 4.601430 5.003052 4.313492 13 S 3.821022 1.788124 1.788126 4.348169 5.760670 14 O 4.074010 2.639261 2.639280 4.570556 5.750249 15 O 5.069459 2.674935 2.674922 5.479859 7.100688 16 H 4.528762 3.630031 1.105330 2.649276 4.835629 17 H 4.330234 3.080899 1.105996 3.280298 5.269835 18 H 3.141420 1.105996 3.080884 5.145908 5.964222 19 H 2.768982 1.105329 3.630037 5.454180 5.887513 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 S 5.760645 4.348122 0.000000 14 O 5.750180 4.570425 1.445324 0.000000 15 O 7.100679 5.479851 1.443327 2.487556 0.000000 16 H 5.887464 5.454136 2.450550 2.867677 3.216654 17 H 5.964261 5.145970 2.445003 3.580572 2.834834 18 H 5.269848 3.280353 2.445005 3.580562 2.834860 19 H 4.835643 2.649246 2.450549 2.867659 3.216662 16 17 18 19 16 H 0.000000 17 H 1.746440 0.000000 18 H 4.162315 3.142112 0.000000 19 H 4.543079 4.162328 1.746440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637268 0.7217763 0.6446514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5539688381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924451799649E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222457 0.000002835 0.001179039 2 6 0.000222347 -0.000004089 0.001179237 3 6 0.000537851 -0.000044102 -0.000133293 4 6 0.000946753 0.000012090 -0.001688840 5 6 0.000947053 -0.000010764 -0.001689649 6 6 0.000538246 0.000044065 -0.000134453 7 6 0.000245806 -0.000161845 0.001645098 8 6 0.000245778 0.000160061 0.001644667 9 1 0.000044601 -0.000003720 -0.000011628 10 1 0.000094831 -0.000004440 -0.000252290 11 1 0.000094865 0.000004661 -0.000252426 12 1 0.000044659 0.000003718 -0.000011805 13 16 -0.001293889 0.000000134 0.000213618 14 8 -0.003704536 0.000000959 0.000292043 15 8 0.000661470 0.000000852 -0.002732359 16 1 0.000028917 -0.000037801 0.000211691 17 1 0.000046938 0.000104912 0.000164771 18 1 0.000046900 -0.000105147 0.000164755 19 1 0.000028950 0.000037622 0.000211825 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704536 RMS 0.000841256 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939305 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01108 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696740 -0.712370 -0.383137 2 6 0 0.696832 0.712642 -0.382495 3 6 0 1.866712 1.413220 -0.114382 4 6 0 3.035917 0.697042 0.188763 5 6 0 3.035818 -0.697586 0.188171 6 6 0 1.866517 -1.413340 -0.115607 7 6 0 -0.663679 -1.316457 -0.516370 8 6 0 -0.663514 1.317026 -0.515124 9 1 0 1.873605 2.501331 -0.109443 10 1 0 3.946765 1.240957 0.436875 11 1 0 3.946585 -1.241841 0.435834 12 1 0 1.873261 -2.501456 -0.111610 13 16 0 -1.680495 0.000037 0.138687 14 8 0 -1.579023 -0.000667 1.580411 15 8 0 -2.990086 0.000419 -0.468431 16 1 0 -0.763580 2.269435 0.037097 17 1 0 -0.911081 1.579754 -1.560690 18 1 0 -0.911255 -1.578148 -1.562194 19 1 0 -0.763881 -2.269383 0.034934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425013 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790209 2.407882 1.404225 0.000000 5 C 2.407883 2.790208 2.431841 1.394628 0.000000 6 C 1.389716 2.441146 2.826561 2.431841 1.404225 7 C 1.494460 2.446662 3.743743 4.270645 3.816498 8 C 2.446663 1.494460 2.563570 3.816494 4.270637 9 H 3.433336 2.158416 1.088144 2.166876 3.416487 10 H 3.879507 3.393015 2.158745 1.089517 2.156300 11 H 3.393015 3.879506 3.417303 2.156300 1.089517 12 H 2.158416 3.433335 3.914682 3.416487 2.166876 13 S 2.535956 2.535966 3.826723 4.767900 4.767886 14 O 3.088873 3.088904 4.092003 4.870437 4.870399 15 O 3.756065 3.756063 5.070487 6.101631 6.101627 16 H 3.346684 2.175423 2.770286 4.114802 4.823014 17 H 3.037359 2.173800 3.136187 4.406649 4.880861 18 H 2.173797 3.037327 4.331459 4.880831 4.406649 19 H 2.175427 3.346700 4.528121 4.823049 4.114819 6 7 8 9 10 6 C 0.000000 7 C 2.563570 0.000000 8 C 3.743737 2.633483 0.000000 9 H 3.914682 4.602054 2.829157 0.000000 10 H 3.417303 5.357727 4.708159 2.486965 0.000000 11 H 2.158745 4.708163 5.357717 4.313457 2.482799 12 H 1.088144 2.829156 4.602049 5.002787 4.313457 13 S 3.826696 1.787784 1.787786 4.353122 5.770169 14 O 4.091928 2.639252 2.639269 4.586528 5.777858 15 O 5.070483 2.673692 2.673681 5.480778 7.104816 16 H 4.528086 3.629728 1.105462 2.651414 4.837865 17 H 4.331504 3.088664 1.106129 3.272598 5.263432 18 H 3.136207 1.106130 3.088650 5.148599 5.961878 19 H 2.770283 1.105461 3.629733 5.453154 5.888483 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 S 5.770147 4.353080 0.000000 14 O 5.777796 4.586410 1.445291 0.000000 15 O 7.104809 5.480771 1.443475 2.487741 0.000000 16 H 5.888438 5.453113 2.449739 2.863586 3.218901 17 H 5.961914 5.148657 2.444460 3.579160 2.830121 18 H 5.263443 3.272648 2.444462 3.579152 2.830146 19 H 4.837877 2.651387 2.449738 2.863570 3.218908 16 17 18 19 16 H 0.000000 17 H 1.746522 0.000000 18 H 4.169344 3.157902 0.000000 19 H 4.538819 4.169357 1.746523 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668592 0.7199071 0.6428195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4508998923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928698324553E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217723 0.000002731 0.001135050 2 6 0.000217625 -0.000003931 0.001135232 3 6 0.000514749 -0.000043222 -0.000137821 4 6 0.000894550 0.000012199 -0.001635720 5 6 0.000894813 -0.000010902 -0.001636457 6 6 0.000515098 0.000043203 -0.000138876 7 6 0.000238947 -0.000157793 0.001610457 8 6 0.000238923 0.000156065 0.001610073 9 1 0.000042700 -0.000003647 -0.000012296 10 1 0.000088678 -0.000004360 -0.000243664 11 1 0.000088707 0.000004575 -0.000243788 12 1 0.000042752 0.000003646 -0.000012457 13 16 -0.001230524 0.000000112 0.000216958 14 8 -0.003602120 0.000000889 0.000258346 15 8 0.000690664 0.000000837 -0.002645830 16 1 0.000028646 -0.000038477 0.000207415 17 1 0.000044713 0.000102906 0.000162929 18 1 0.000044678 -0.000103132 0.000162909 19 1 0.000028677 0.000038301 0.000207541 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602120 RMS 0.000815814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071062 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25538 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697987 -0.712290 -0.376039 2 6 0 0.698079 0.712555 -0.375397 3 6 0 1.869883 1.413077 -0.115289 4 6 0 3.041542 0.697050 0.178493 5 6 0 3.041444 -0.697586 0.177897 6 6 0 1.869691 -1.413198 -0.116521 7 6 0 -0.662125 -1.317426 -0.506184 8 6 0 -0.661959 1.317984 -0.504940 9 1 0 1.876765 2.501198 -0.110403 10 1 0 3.954409 1.241008 0.418955 11 1 0 3.954233 -1.241878 0.417905 12 1 0 1.876425 -2.501324 -0.112582 13 16 0 -1.683297 0.000038 0.139169 14 8 0 -1.596027 -0.000663 1.581792 15 8 0 -2.986916 0.000423 -0.481010 16 1 0 -0.761435 2.267207 0.053108 17 1 0 -0.907915 1.587743 -1.549235 18 1 0 -0.908093 -1.586153 -1.550742 19 1 0 -0.761734 -2.267170 0.050954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424845 0.000000 3 C 2.441008 1.389789 0.000000 4 C 2.790340 2.408081 1.404203 0.000000 5 C 2.408081 2.790339 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826276 2.431751 1.404203 7 C 1.494333 2.447056 3.744264 4.271305 3.816882 8 C 2.447056 1.494333 2.563415 3.816878 4.271298 9 H 3.433160 2.158418 1.088153 2.166822 3.416404 10 H 3.879649 3.393221 2.158767 1.089514 2.156331 11 H 3.393221 3.879648 3.417250 2.156331 1.089514 12 H 2.158417 3.433159 3.914407 3.416404 2.166822 13 S 2.538379 2.538388 3.832300 4.776136 4.776124 14 O 3.098712 3.098740 4.109900 4.895212 4.895178 15 O 3.754663 3.754661 5.071276 6.104305 6.104302 16 H 3.345367 2.175027 2.771593 4.116278 4.823635 17 H 3.040635 2.173262 3.130954 4.401885 4.878848 18 H 2.173259 3.040605 4.332789 4.878820 4.401885 19 H 2.175031 3.345382 4.527390 4.823668 4.116293 6 7 8 9 10 6 C 0.000000 7 C 2.563416 0.000000 8 C 3.744260 2.635410 0.000000 9 H 3.914407 4.602661 2.828564 0.000000 10 H 3.417250 5.358531 4.708542 2.486947 0.000000 11 H 2.158767 4.708546 5.358523 4.313421 2.482887 12 H 1.088154 2.828563 4.602657 5.002522 4.313421 13 S 3.832276 1.787452 1.787454 4.357996 5.779449 14 O 4.109833 2.639258 2.639273 4.602512 5.805281 15 O 5.071273 2.672455 2.672445 5.481479 7.108515 16 H 4.527359 3.629361 1.105594 2.653598 4.840053 17 H 4.332830 3.096510 1.106262 3.264825 5.257014 18 H 3.130972 1.106263 3.096497 5.151354 5.959570 19 H 2.771590 1.105593 3.629366 5.452067 5.889375 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 S 5.779429 4.357959 0.000000 14 O 5.805225 4.602405 1.445260 0.000000 15 O 7.108510 5.481474 1.443622 2.487916 0.000000 16 H 5.889335 5.452031 2.448937 2.859484 3.221235 17 H 5.959604 5.151406 2.443918 3.577689 2.825408 18 H 5.257024 3.264870 2.443919 3.577681 2.825430 19 H 4.840064 2.653573 2.448936 2.859469 3.221242 16 17 18 19 16 H 0.000000 17 H 1.746606 0.000000 18 H 4.176389 3.173896 0.000000 19 H 4.534377 4.176400 1.746606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698776 0.7180780 0.6410300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3497532822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932817415239E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212603 0.000002567 0.001092941 2 6 0.000212515 -0.000003714 0.001093105 3 6 0.000491922 -0.000042352 -0.000141007 4 6 0.000844474 0.000012307 -0.001583988 5 6 0.000844706 -0.000011039 -0.001584660 6 6 0.000492228 0.000042347 -0.000141963 7 6 0.000231950 -0.000153808 0.001575513 8 6 0.000231931 0.000152136 0.001575172 9 1 0.000040804 -0.000003575 -0.000012775 10 1 0.000082804 -0.000004291 -0.000235348 11 1 0.000082829 0.000004499 -0.000235460 12 1 0.000040849 0.000003575 -0.000012921 13 16 -0.001169607 0.000000092 0.000218260 14 8 -0.003498716 0.000000824 0.000224789 15 8 0.000716847 0.000000822 -0.002559931 16 1 0.000028308 -0.000039137 0.000203061 17 1 0.000042625 0.000100860 0.000161028 18 1 0.000042592 -0.000101078 0.000161004 19 1 0.000028336 0.000038966 0.000203179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498716 RMS 0.000790716 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004215351 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49967 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699240 -0.712209 -0.368990 2 6 0 0.699332 0.712466 -0.368346 3 6 0 1.873006 1.412935 -0.116242 4 6 0 3.047020 0.697060 0.168237 5 6 0 3.046924 -0.697588 0.167637 6 6 0 1.872816 -1.413056 -0.117479 7 6 0 -0.660567 -1.318399 -0.495908 8 6 0 -0.660402 1.318946 -0.494667 9 1 0 1.879876 2.501066 -0.111425 10 1 0 3.961828 1.241059 0.401100 11 1 0 3.961654 -1.241914 0.400041 12 1 0 1.879539 -2.501192 -0.113614 13 16 0 -1.686039 0.000038 0.139667 14 8 0 -1.613055 -0.000659 1.583056 15 8 0 -2.983528 0.000427 -0.493566 16 1 0 -0.759254 2.264885 0.069298 17 1 0 -0.904814 1.595834 -1.537598 18 1 0 -0.904994 -1.594260 -1.539108 19 1 0 -0.759551 -2.264862 0.067152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424675 0.000000 3 C 2.440870 1.389866 0.000000 4 C 2.790470 2.408278 1.404177 0.000000 5 C 2.408278 2.790469 2.431662 1.394648 0.000000 6 C 1.389866 2.440870 2.825992 2.431662 1.404177 7 C 1.494206 2.447449 3.744774 4.271928 3.817223 8 C 2.447450 1.494206 2.563240 3.817219 4.271922 9 H 3.432983 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393426 2.158786 1.089510 2.156364 11 H 3.393426 3.879789 3.417195 2.156364 1.089510 12 H 2.158421 3.432983 3.914133 3.416323 2.166766 13 S 2.540784 2.540792 3.837782 4.784193 4.784182 14 O 3.108617 3.108642 4.127770 4.919840 4.919810 15 O 3.753152 3.753150 5.071831 6.106618 6.106616 16 H 3.344008 2.174629 2.772912 4.117716 4.824200 17 H 3.043960 2.172734 3.125699 4.397120 4.876868 18 H 2.172731 3.043933 4.334174 4.876843 4.397119 19 H 2.174632 3.344022 4.526609 4.824229 4.117730 6 7 8 9 10 6 C 0.000000 7 C 2.563240 0.000000 8 C 3.744770 2.637345 0.000000 9 H 3.914133 4.603259 2.827949 0.000000 10 H 3.417195 5.359289 4.708872 2.486930 0.000000 11 H 2.158786 4.708875 5.359282 4.313386 2.482973 12 H 1.088163 2.827948 4.603255 5.002258 4.313386 13 S 3.837761 1.787127 1.787128 4.362790 5.788512 14 O 4.127710 2.639274 2.639287 4.618491 5.832512 15 O 5.071829 2.671227 2.671218 5.481963 7.111790 16 H 4.526580 3.628928 1.105725 2.655833 4.842203 17 H 4.334211 3.104437 1.106395 3.256979 5.250582 18 H 3.125715 1.106395 3.104425 5.154171 5.957298 19 H 2.772908 1.105725 3.628933 5.450921 5.890197 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 S 5.788494 4.362757 0.000000 14 O 5.832462 4.618395 1.445234 0.000000 15 O 7.111785 5.481960 1.443766 2.488083 0.000000 16 H 5.890161 5.450887 2.448145 2.855368 3.223659 17 H 5.957329 5.154219 2.443378 3.576154 2.820705 18 H 5.250591 3.257021 2.443379 3.576147 2.820725 19 H 4.842212 2.655810 2.448144 2.855355 3.223665 16 17 18 19 16 H 0.000000 17 H 1.746692 0.000000 18 H 4.183445 3.190095 0.000000 19 H 4.529748 4.183455 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727871 0.7162893 0.6392823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2505778902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936811009028E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000207190 0.000002386 0.001052452 2 6 0.000207110 -0.000003484 0.001052605 3 6 0.000469504 -0.000041489 -0.000143092 4 6 0.000796418 0.000012418 -0.001533501 5 6 0.000796624 -0.000011180 -0.001534105 6 6 0.000469771 0.000041497 -0.000143954 7 6 0.000224876 -0.000149822 0.001540257 8 6 0.000224860 0.000148202 0.001539959 9 1 0.000038926 -0.000003504 -0.000013100 10 1 0.000077193 -0.000004231 -0.000227299 11 1 0.000077214 0.000004433 -0.000227399 12 1 0.000038965 0.000003506 -0.000013232 13 16 -0.001111026 0.000000077 0.000218011 14 8 -0.003394934 0.000000763 0.000191712 15 8 0.000740173 0.000000805 -0.002474749 16 1 0.000027913 -0.000039775 0.000198617 17 1 0.000040657 0.000098756 0.000159059 18 1 0.000040626 -0.000098965 0.000159032 19 1 0.000027939 0.000039607 0.000198728 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394934 RMS 0.000765979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004371711 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74397 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700497 -0.712126 -0.361985 2 6 0 0.700588 0.712376 -0.361340 3 6 0 1.876079 1.412794 -0.117235 4 6 0 3.052354 0.697071 0.157993 5 6 0 3.052259 -0.697591 0.157389 6 6 0 1.875891 -1.412915 -0.118478 7 6 0 -0.659008 -1.319374 -0.485546 8 6 0 -0.658843 1.319911 -0.484306 9 1 0 1.882936 2.500935 -0.112500 10 1 0 3.969024 1.241109 0.383302 11 1 0 3.968853 -1.241949 0.382235 12 1 0 1.882603 -2.501060 -0.114700 13 16 0 -1.688719 0.000038 0.140178 14 8 0 -1.630099 -0.000655 1.584199 15 8 0 -2.979922 0.000432 -0.506094 16 1 0 -0.757041 2.262467 0.085663 17 1 0 -0.901774 1.604026 -1.525779 18 1 0 -0.901956 -1.602468 -1.527293 19 1 0 -0.757336 -2.262459 0.083525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424503 0.000000 3 C 2.440734 1.389946 0.000000 4 C 2.790599 2.408473 1.404148 0.000000 5 C 2.408473 2.790599 2.431572 1.394662 0.000000 6 C 1.389946 2.440733 2.825709 2.431572 1.404148 7 C 1.494079 2.447844 3.745272 4.272517 3.817523 8 C 2.447844 1.494079 2.563045 3.817520 4.272512 9 H 3.432807 2.158427 1.088173 2.166709 3.416244 10 H 3.879929 3.393630 2.158803 1.089507 2.156398 11 H 3.393630 3.879928 3.417138 2.156398 1.089507 12 H 2.158427 3.432807 3.913860 3.416244 2.166709 13 S 2.543167 2.543175 3.843166 4.792071 4.792061 14 O 3.118574 3.118596 4.145600 4.944315 4.944288 15 O 3.751532 3.751529 5.072152 6.108573 6.108571 16 H 3.342605 2.174230 2.774244 4.119124 4.824712 17 H 3.047335 2.172216 3.120422 4.392354 4.874922 18 H 2.172213 3.047310 4.335614 4.874899 4.392354 19 H 2.174233 3.342618 4.525778 4.824738 4.119136 6 7 8 9 10 6 C 0.000000 7 C 2.563045 0.000000 8 C 3.745269 2.639285 0.000000 9 H 3.913860 4.603847 2.827313 0.000000 10 H 3.417138 5.360005 4.709151 2.486915 0.000000 11 H 2.158803 4.709154 5.359998 4.313350 2.483058 12 H 1.088173 2.827312 4.603843 5.001995 4.313350 13 S 3.843148 1.786809 1.786810 4.367500 5.797364 14 O 4.145546 2.639296 2.639308 4.634454 5.859549 15 O 5.072150 2.670009 2.670001 5.482227 7.114643 16 H 4.525752 3.628426 1.105857 2.658122 4.844321 17 H 4.335648 3.112441 1.106527 3.249063 5.244137 18 H 3.120437 1.106527 3.112430 5.157052 5.955061 19 H 2.774241 1.105857 3.628430 5.449714 5.890954 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 S 5.797348 4.367470 0.000000 14 O 5.859504 4.634367 1.445211 0.000000 15 O 7.114640 5.482225 1.443908 2.488242 0.000000 16 H 5.890921 5.449684 2.447362 2.851239 3.226171 17 H 5.955089 5.157095 2.442841 3.574552 2.816020 18 H 5.244145 3.249101 2.442843 3.574546 2.816039 19 H 4.844329 2.658101 2.447362 2.851227 3.226176 16 17 18 19 16 H 0.000000 17 H 1.746779 0.000000 18 H 4.190507 3.206495 0.000000 19 H 4.524927 4.190516 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755923 0.7145410 0.6375760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1534076547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940681038601E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201632 0.000002063 0.001013415 2 6 0.000201561 -0.000003115 0.001013551 3 6 0.000447417 -0.000040634 -0.000144314 4 6 0.000750372 0.000012415 -0.001484105 5 6 0.000750552 -0.000011206 -0.001484653 6 6 0.000447651 0.000040655 -0.000145090 7 6 0.000217761 -0.000145781 0.001504712 8 6 0.000217749 0.000144213 0.001504450 9 1 0.000037076 -0.000003434 -0.000013305 10 1 0.000071832 -0.000004177 -0.000219489 11 1 0.000071850 0.000004373 -0.000219580 12 1 0.000037111 0.000003437 -0.000013424 13 16 -0.001054675 0.000000059 0.000216565 14 8 -0.003291215 0.000000708 0.000159355 15 8 0.000760798 0.000000789 -0.002390376 16 1 0.000027471 -0.000040387 0.000194083 17 1 0.000038795 0.000096589 0.000157025 18 1 0.000038767 -0.000096790 0.000156994 19 1 0.000027496 0.000040223 0.000194186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291215 RMS 0.000741616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004540397 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98827 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701757 -0.712043 -0.355021 2 6 0 0.701848 0.712286 -0.354375 3 6 0 1.879099 1.412653 -0.118265 4 6 0 3.057544 0.697084 0.147759 5 6 0 3.057450 -0.697595 0.147151 6 6 0 1.878913 -1.412774 -0.119513 7 6 0 -0.657447 -1.320352 -0.475098 8 6 0 -0.657282 1.320877 -0.473860 9 1 0 1.885943 2.500804 -0.113623 10 1 0 3.976003 1.241158 0.365558 11 1 0 3.975833 -1.241983 0.364483 12 1 0 1.885613 -2.500929 -0.115833 13 16 0 -1.691339 0.000038 0.140701 14 8 0 -1.647153 -0.000652 1.585216 15 8 0 -2.976100 0.000436 -0.518590 16 1 0 -0.754797 2.259950 0.102199 17 1 0 -0.898791 1.612316 -1.513778 18 1 0 -0.898977 -1.610774 -1.515296 19 1 0 -0.755090 -2.259958 0.100069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424330 0.000000 3 C 2.440599 1.390030 0.000000 4 C 2.790727 2.408667 1.404115 0.000000 5 C 2.408667 2.790727 2.431482 1.394679 0.000000 6 C 1.390030 2.440599 2.825427 2.431482 1.404115 7 C 1.493953 2.448239 3.745760 4.273074 3.817785 8 C 2.448240 1.493953 2.562831 3.817783 4.273069 9 H 3.432631 2.158435 1.088182 2.166651 3.416166 10 H 3.880066 3.393832 2.158818 1.089504 2.156433 11 H 3.393832 3.880065 3.417079 2.156433 1.089504 12 H 2.158435 3.432631 3.913589 3.416166 2.166651 13 S 2.545527 2.545534 3.848452 4.799773 4.799764 14 O 3.128574 3.128594 4.163381 4.968631 4.968607 15 O 3.749801 3.749799 5.072236 6.110171 6.110170 16 H 3.341159 2.173830 2.775594 4.120506 4.825175 17 H 3.050757 2.171707 3.115124 4.387590 4.873009 18 H 2.171705 3.050735 4.337109 4.872988 4.387589 19 H 2.173833 3.341171 4.524897 4.825199 4.120516 6 7 8 9 10 6 C 0.000000 7 C 2.562832 0.000000 8 C 3.745757 2.641230 0.000000 9 H 3.913589 4.604426 2.826658 0.000000 10 H 3.417079 5.360680 4.709385 2.486900 0.000000 11 H 2.158818 4.709387 5.360675 4.313314 2.483141 12 H 1.088182 2.826657 4.604423 5.001734 4.313314 13 S 3.848435 1.786497 1.786498 4.372123 5.806006 14 O 4.163332 2.639322 2.639333 4.650388 5.886386 15 O 5.072235 2.668805 2.668797 5.482271 7.117080 16 H 4.524874 3.627852 1.105988 2.660469 4.846417 17 H 4.337140 3.120520 1.106658 3.241079 5.237678 18 H 3.115138 1.106658 3.120511 5.159994 5.952860 19 H 2.775592 1.105988 3.627856 5.448447 5.891649 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 S 5.805992 4.372097 0.000000 14 O 5.886346 4.650311 1.445192 0.000000 15 O 7.117078 5.482270 1.444048 2.488393 0.000000 16 H 5.891620 5.448419 2.446589 2.847097 3.228772 17 H 5.952886 5.160034 2.442309 3.572881 2.811364 18 H 5.237686 3.241113 2.442310 3.572875 2.811380 19 H 4.846424 2.660450 2.446588 2.847087 3.228777 16 17 18 19 16 H 0.000000 17 H 1.746867 0.000000 18 H 4.197569 3.223091 0.000000 19 H 4.519908 4.197578 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782969 0.7128331 0.6359107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0582664095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944429436250E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195912 0.000001740 0.000975649 2 6 0.000195851 -0.000002747 0.000975772 3 6 0.000425860 -0.000039789 -0.000144799 4 6 0.000706179 0.000012432 -0.001435735 5 6 0.000706336 -0.000011254 -0.001436233 6 6 0.000426065 0.000039820 -0.000145492 7 6 0.000210640 -0.000141679 0.001468921 8 6 0.000210632 0.000140162 0.001468693 9 1 0.000035262 -0.000003366 -0.000013410 10 1 0.000066709 -0.000004129 -0.000211890 11 1 0.000066724 0.000004319 -0.000211971 12 1 0.000035292 0.000003370 -0.000013517 13 16 -0.001000472 0.000000046 0.000214186 14 8 -0.003187884 0.000000657 0.000127896 15 8 0.000778864 0.000000773 -0.002306904 16 1 0.000026991 -0.000040970 0.000189461 17 1 0.000037027 0.000094351 0.000154924 18 1 0.000037001 -0.000094544 0.000154891 19 1 0.000027013 0.000040809 0.000189558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187884 RMS 0.000717638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004721890 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23256 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703017 -0.711960 -0.348095 2 6 0 0.703108 0.712196 -0.347449 3 6 0 1.882066 1.412514 -0.119330 4 6 0 3.062592 0.697097 0.137534 5 6 0 3.062499 -0.697600 0.136923 6 6 0 1.881881 -1.412634 -0.120583 7 6 0 -0.655887 -1.321331 -0.464566 8 6 0 -0.655722 1.321846 -0.463329 9 1 0 1.888895 2.500674 -0.114789 10 1 0 3.982766 1.241206 0.347862 11 1 0 3.982599 -1.242016 0.346781 12 1 0 1.888568 -2.500799 -0.117007 13 16 0 -1.693900 0.000038 0.141233 14 8 0 -1.664212 -0.000648 1.586104 15 8 0 -2.972063 0.000440 -0.531053 16 1 0 -0.752524 2.257332 0.118903 17 1 0 -0.895865 1.620702 -1.501596 18 1 0 -0.896053 -1.619175 -1.503118 19 1 0 -0.752816 -2.257355 0.116781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424156 0.000000 3 C 2.440466 1.390117 0.000000 4 C 2.790854 2.408859 1.404080 0.000000 5 C 2.408859 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440466 2.825148 2.431392 1.404080 7 C 1.493827 2.448635 3.746238 4.273600 3.818012 8 C 2.448635 1.493827 2.562601 3.818010 4.273597 9 H 3.432456 2.158443 1.088191 2.166592 3.416089 10 H 3.880201 3.394034 2.158832 1.089501 2.156468 11 H 3.394034 3.880201 3.417020 2.156468 1.089501 12 H 2.158443 3.432456 3.913319 3.416089 2.166592 13 S 2.547861 2.547867 3.853636 4.807299 4.807291 14 O 3.138609 3.138627 4.181102 4.992783 4.992761 15 O 3.747959 3.747957 5.072084 6.111415 6.111414 16 H 3.339668 2.173430 2.776966 4.121867 4.825593 17 H 3.054226 2.171210 3.109808 4.382827 4.871130 18 H 2.171208 3.054206 4.338658 4.871111 4.382826 19 H 2.173432 3.339679 4.523968 4.825615 4.121877 6 7 8 9 10 6 C 0.000000 7 C 2.562601 0.000000 8 C 3.746236 2.643177 0.000000 9 H 3.913319 4.604995 2.825985 0.000000 10 H 3.417020 5.361318 4.709575 2.486886 0.000000 11 H 2.158832 4.709578 5.361313 4.313278 2.483222 12 H 1.088192 2.825985 4.604993 5.001474 4.313278 13 S 3.853622 1.786192 1.786193 4.376660 5.814441 14 O 4.181059 2.639350 2.639359 4.666285 5.913020 15 O 5.072084 2.667615 2.667608 5.482094 7.119103 16 H 4.523947 3.627204 1.106120 2.662879 4.848495 17 H 4.338686 3.128670 1.106789 3.233029 5.231209 18 H 3.109820 1.106789 3.128662 5.162998 5.950696 19 H 2.776963 1.106119 3.627207 5.447119 5.892288 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 S 5.814429 4.376637 0.000000 14 O 5.912984 4.666217 1.445176 0.000000 15 O 7.119101 5.482094 1.444184 2.488539 0.000000 16 H 5.892262 5.447094 2.445826 2.842944 3.231464 17 H 5.950719 5.163034 2.441781 3.571137 2.806741 18 H 5.231216 3.233060 2.441783 3.571132 2.806756 19 H 4.848502 2.662861 2.445825 2.842934 3.231468 16 17 18 19 16 H 0.000000 17 H 1.746958 0.000000 18 H 4.204624 3.239877 0.000000 19 H 4.514688 4.204632 1.746958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809042 0.7111655 0.6342861 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9651723316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948058136702E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190111 0.000001368 0.000939047 2 6 0.000190056 -0.000002332 0.000939157 3 6 0.000404794 -0.000038950 -0.000144690 4 6 0.000663804 0.000012402 -0.001388306 5 6 0.000663943 -0.000011254 -0.001388756 6 6 0.000404970 0.000038989 -0.000145314 7 6 0.000203536 -0.000137517 0.001432919 8 6 0.000203531 0.000136050 0.001432725 9 1 0.000033489 -0.000003298 -0.000013438 10 1 0.000061815 -0.000004085 -0.000204485 11 1 0.000061828 0.000004269 -0.000204558 12 1 0.000033515 0.000003303 -0.000013534 13 16 -0.000948309 0.000000035 0.000211115 14 8 -0.003085190 0.000000609 0.000097481 15 8 0.000794459 0.000000755 -0.002224450 16 1 0.000026479 -0.000041520 0.000184758 17 1 0.000035347 0.000092049 0.000152758 18 1 0.000035323 -0.000092236 0.000152723 19 1 0.000026499 0.000041363 0.000184849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085190 RMS 0.000694052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004915220 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47686 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704278 -0.711876 -0.341207 2 6 0 0.704368 0.712105 -0.340560 3 6 0 1.884977 1.412375 -0.120427 4 6 0 3.067498 0.697112 0.127317 5 6 0 3.067406 -0.697606 0.126703 6 6 0 1.884794 -1.412495 -0.121684 7 6 0 -0.654326 -1.322310 -0.453951 8 6 0 -0.654161 1.322814 -0.452716 9 1 0 1.891790 2.500545 -0.115993 10 1 0 3.989317 1.241253 0.330213 11 1 0 3.989152 -1.242048 0.329126 12 1 0 1.891465 -2.500670 -0.118219 13 16 0 -1.696401 0.000038 0.141774 14 8 0 -1.681270 -0.000645 1.586858 15 8 0 -2.967812 0.000444 -0.543477 16 1 0 -0.750225 2.254611 0.135771 17 1 0 -0.892993 1.629179 -1.489233 18 1 0 -0.893183 -1.627668 -1.490759 19 1 0 -0.750516 -2.254649 0.133656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423981 0.000000 3 C 2.440336 1.390207 0.000000 4 C 2.790980 2.409049 1.404042 0.000000 5 C 2.409049 2.790980 2.431303 1.394718 0.000000 6 C 1.390207 2.440335 2.824870 2.431303 1.404042 7 C 1.493702 2.449031 3.746706 4.274098 3.818207 8 C 2.449031 1.493702 2.562355 3.818205 4.274095 9 H 3.432282 2.158453 1.088201 2.166532 3.416014 10 H 3.880335 3.394234 2.158843 1.089498 2.156505 11 H 3.394234 3.880335 3.416959 2.156505 1.089498 12 H 2.158453 3.432282 3.913051 3.416014 2.166532 13 S 2.550167 2.550172 3.858720 4.814650 4.814644 14 O 3.148670 3.148686 4.198758 5.016764 5.016745 15 O 3.746005 3.746004 5.071694 6.112305 6.112305 16 H 3.338133 2.173030 2.778361 4.123213 4.825969 17 H 3.057740 2.170722 3.104473 4.378067 4.869285 18 H 2.170721 3.057723 4.340259 4.869268 4.378066 19 H 2.173032 3.338143 4.522991 4.825988 4.123222 6 7 8 9 10 6 C 0.000000 7 C 2.562355 0.000000 8 C 3.746704 2.645125 0.000000 9 H 3.913051 4.605556 2.825296 0.000000 10 H 3.416959 5.361921 4.709726 2.486873 0.000000 11 H 2.158843 4.709728 5.361916 4.313243 2.483302 12 H 1.088201 2.825296 4.605554 5.001216 4.313243 13 S 3.858707 1.785893 1.785894 4.381107 5.822672 14 O 4.198720 2.639378 2.639386 4.682138 5.939447 15 O 5.071695 2.666442 2.666436 5.481695 7.120715 16 H 4.522972 3.626477 1.106250 2.665354 4.850563 17 H 4.340284 3.136887 1.106918 3.224916 5.224731 18 H 3.104484 1.106918 3.136879 5.166063 5.948568 19 H 2.778359 1.106250 3.626480 5.445730 5.892875 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 S 5.822662 4.381087 0.000000 14 O 5.939415 4.682077 1.445163 0.000000 15 O 7.120714 5.481696 1.444318 2.488678 0.000000 16 H 5.892852 5.445708 2.445073 2.838781 3.234244 17 H 5.948589 5.166095 2.441259 3.569320 2.802161 18 H 5.224737 3.224944 2.441261 3.569316 2.802174 19 H 4.850569 2.665339 2.445073 2.838773 3.234248 16 17 18 19 16 H 0.000000 17 H 1.747050 0.000000 18 H 4.211666 3.256848 0.000000 19 H 4.509260 4.211673 1.747050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834171 0.7095380 0.6327017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8741371030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951569078016E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184231 0.000000985 0.000903500 2 6 0.000184182 -0.000001908 0.000903601 3 6 0.000384295 -0.000038120 -0.000144080 4 6 0.000623159 0.000012378 -0.001341783 5 6 0.000623276 -0.000011262 -0.001342186 6 6 0.000384448 0.000038168 -0.000144636 7 6 0.000196462 -0.000133279 0.001396768 8 6 0.000196459 0.000131860 0.001396603 9 1 0.000031759 -0.000003232 -0.000013400 10 1 0.000057140 -0.000004045 -0.000197252 11 1 0.000057150 0.000004222 -0.000197318 12 1 0.000031781 0.000003237 -0.000013485 13 16 -0.000898134 0.000000025 0.000207468 14 8 -0.002983322 0.000000565 0.000068185 15 8 0.000807744 0.000000737 -0.002143064 16 1 0.000025940 -0.000042037 0.000179980 17 1 0.000033745 0.000089686 0.000150536 18 1 0.000033722 -0.000089865 0.000150498 19 1 0.000025960 0.000041883 0.000180066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983322 RMS 0.000670865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005123271 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72115 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.705537 -0.711792 -0.334354 2 6 0 0.705627 0.712014 -0.333707 3 6 0 1.887832 1.412238 -0.121554 4 6 0 3.072264 0.697127 0.117109 5 6 0 3.072172 -0.697613 0.116492 6 6 0 1.887650 -1.412357 -0.122816 7 6 0 -0.652766 -1.323289 -0.443254 8 6 0 -0.652602 1.323782 -0.442021 9 1 0 1.894627 2.500418 -0.117232 10 1 0 3.995658 1.241300 0.312608 11 1 0 3.995494 -1.242080 0.311515 12 1 0 1.894304 -2.500541 -0.119466 13 16 0 -1.698843 0.000039 0.142322 14 8 0 -1.698323 -0.000642 1.587477 15 8 0 -2.963348 0.000449 -0.555860 16 1 0 -0.747902 2.251784 0.152798 17 1 0 -0.890173 1.637746 -1.476689 18 1 0 -0.890366 -1.636250 -1.478220 19 1 0 -0.748191 -2.251837 0.150691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423807 0.000000 3 C 2.440206 1.390299 0.000000 4 C 2.791105 2.409238 1.404002 0.000000 5 C 2.409238 2.791105 2.431213 1.394741 0.000000 6 C 1.390299 2.440206 2.824595 2.431213 1.404002 7 C 1.493579 2.449427 3.747164 4.274569 3.818371 8 C 2.449428 1.493578 2.562094 3.818369 4.274566 9 H 3.432108 2.158464 1.088210 2.166472 3.415940 10 H 3.880467 3.394432 2.158853 1.089495 2.156542 11 H 3.394432 3.880467 3.416897 2.156542 1.089495 12 H 2.158464 3.432108 3.912785 3.415940 2.166472 13 S 2.552443 2.552448 3.863700 4.821828 4.821823 14 O 3.158752 3.158766 4.216340 5.040572 5.040555 15 O 3.743938 3.743936 5.071067 6.112844 6.112844 16 H 3.336553 2.172630 2.779784 4.124548 4.826306 17 H 3.061298 2.170245 3.099122 4.373312 4.867475 18 H 2.170244 3.061282 4.341912 4.867459 4.373312 19 H 2.172632 3.336561 4.521966 4.826323 4.124555 6 7 8 9 10 6 C 0.000000 7 C 2.562095 0.000000 8 C 3.747162 2.647072 0.000000 9 H 3.912785 4.606109 2.824594 0.000000 10 H 3.416897 5.362490 4.709839 2.486860 0.000000 11 H 2.158853 4.709841 5.362486 4.313207 2.483380 12 H 1.088210 2.824593 4.606107 5.000960 4.313207 13 S 3.863689 1.785601 1.785602 4.385463 5.830700 14 O 4.216307 2.639404 2.639412 4.697938 5.965663 15 O 5.071068 2.665286 2.665281 5.481073 7.121918 16 H 4.521949 3.625669 1.106381 2.667900 4.852626 17 H 4.341935 3.145167 1.107046 3.216743 5.218247 18 H 3.099132 1.107046 3.145160 5.169187 5.946477 19 H 2.779782 1.106381 3.625672 5.444280 5.893413 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 S 5.830691 4.385446 0.000000 14 O 5.965635 4.697884 1.445155 0.000000 15 O 7.121917 5.481074 1.444449 2.488812 0.000000 16 H 5.893393 5.444260 2.444331 2.834612 3.237114 17 H 5.946496 5.169215 2.440744 3.567427 2.797628 18 H 5.218252 3.216768 2.440744 3.567423 2.797639 19 H 4.852630 2.667886 2.444331 2.834605 3.237117 16 17 18 19 16 H 0.000000 17 H 1.747144 0.000000 18 H 4.218687 3.273996 0.000000 19 H 4.503621 4.218694 1.747144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858381 0.7079505 0.6311573 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7851714807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954964201990E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000178274 0.000000651 0.000868936 2 6 0.000178232 -0.000001532 0.000869028 3 6 0.000364431 -0.000037301 -0.000143043 4 6 0.000584155 0.000012402 -0.001296121 5 6 0.000584258 -0.000011317 -0.001296479 6 6 0.000364560 0.000037352 -0.000143535 7 6 0.000189446 -0.000129000 0.001360504 8 6 0.000189443 0.000127630 0.001360366 9 1 0.000030076 -0.000003165 -0.000013310 10 1 0.000052677 -0.000004006 -0.000190190 11 1 0.000052685 0.000004179 -0.000190245 12 1 0.000030095 0.000003171 -0.000013386 13 16 -0.000849881 0.000000013 0.000203383 14 8 -0.002882428 0.000000526 0.000040103 15 8 0.000818789 0.000000719 -0.002062841 16 1 0.000025381 -0.000042518 0.000175138 17 1 0.000032215 0.000087261 0.000148257 18 1 0.000032193 -0.000087434 0.000148217 19 1 0.000025399 0.000042369 0.000175218 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882428 RMS 0.000648079 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005344958 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96545 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706794 -0.711708 -0.327536 2 6 0 0.706884 0.711924 -0.326888 3 6 0 1.890630 1.412101 -0.122710 4 6 0 3.076889 0.697144 0.106909 5 6 0 3.076799 -0.697621 0.106290 6 6 0 1.890448 -1.412220 -0.123976 7 6 0 -0.651208 -1.324266 -0.432478 8 6 0 -0.651043 1.324748 -0.431246 9 1 0 1.897403 2.500291 -0.118504 10 1 0 4.001791 1.241346 0.295046 11 1 0 4.001629 -1.242110 0.293948 12 1 0 1.897082 -2.500414 -0.120745 13 16 0 -1.701226 0.000039 0.142877 14 8 0 -1.715367 -0.000639 1.587957 15 8 0 -2.958672 0.000453 -0.568200 16 1 0 -0.745554 2.248848 0.169981 17 1 0 -0.887405 1.646397 -1.463964 18 1 0 -0.887600 -1.644917 -1.465501 19 1 0 -0.745842 -2.248917 0.167881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423632 0.000000 3 C 2.440079 1.390393 0.000000 4 C 2.791229 2.409424 1.403959 0.000000 5 C 2.409424 2.791228 2.431125 1.394766 0.000000 6 C 1.390393 2.440079 2.824322 2.431125 1.403959 7 C 1.493456 2.449823 3.747613 4.275014 3.818506 8 C 2.449823 1.493456 2.561821 3.818505 4.275012 9 H 3.431936 2.158476 1.088219 2.166411 3.415867 10 H 3.880597 3.394629 2.158861 1.089493 2.156579 11 H 3.394629 3.880597 3.416835 2.156579 1.089493 12 H 2.158476 3.431936 3.912522 3.415867 2.166411 13 S 2.554688 2.554692 3.868576 4.828833 4.828828 14 O 3.168848 3.168861 4.233844 5.064201 5.064186 15 O 3.741756 3.741754 5.070201 6.113031 6.113031 16 H 3.334926 2.172232 2.781237 4.125874 4.826605 17 H 3.064898 2.169779 3.093757 4.368564 4.865699 18 H 2.169777 3.064884 4.343617 4.865685 4.368563 19 H 2.172234 3.334934 4.520894 4.826620 4.125881 6 7 8 9 10 6 C 0.000000 7 C 2.561821 0.000000 8 C 3.747612 2.649015 0.000000 9 H 3.912522 4.606652 2.823878 0.000000 10 H 3.416835 5.363027 4.709918 2.486848 0.000000 11 H 2.158861 4.709919 5.363024 4.313171 2.483456 12 H 1.088219 2.823878 4.606650 5.000706 4.313171 13 S 3.868567 1.785316 1.785317 4.389728 5.838527 14 O 4.233814 2.639429 2.639435 4.713680 5.991665 15 O 5.070202 2.664149 2.664145 5.480227 7.122714 16 H 4.520878 3.624776 1.106511 2.670519 4.854688 17 H 4.343637 3.153505 1.107173 3.208513 5.211758 18 H 3.093766 1.107173 3.153499 5.172368 5.944424 19 H 2.781235 1.106510 3.624779 5.442769 5.893905 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 S 5.838519 4.389713 0.000000 14 O 5.991641 4.713633 1.445149 0.000000 15 O 7.122714 5.480229 1.444577 2.488940 0.000000 16 H 5.893887 5.442751 2.443601 2.830439 3.240074 17 H 5.944441 5.172394 2.440234 3.565456 2.793148 18 H 5.211762 3.208535 2.440235 3.565453 2.793158 19 H 4.854692 2.670506 2.443600 2.830433 3.240077 16 17 18 19 16 H 0.000000 17 H 1.747239 0.000000 18 H 4.225681 3.291315 0.000000 19 H 4.497765 4.225687 1.747239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881695 0.7064030 0.6296526 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6982826033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958245453773E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172352 0.000000199 0.000835318 2 6 0.000172316 -0.000001042 0.000835398 3 6 0.000345027 -0.000036486 -0.000141681 4 6 0.000546837 0.000012315 -0.001251269 5 6 0.000546925 -0.000011261 -0.001251589 6 6 0.000345139 0.000036546 -0.000142112 7 6 0.000182487 -0.000124669 0.001324171 8 6 0.000182487 0.000123344 0.001324058 9 1 0.000028442 -0.000003100 -0.000013180 10 1 0.000048417 -0.000003971 -0.000183282 11 1 0.000048424 0.000004137 -0.000183333 12 1 0.000028459 0.000003107 -0.000013247 13 16 -0.000803493 0.000000005 0.000198949 14 8 -0.002782628 0.000000490 0.000013268 15 8 0.000827703 0.000000700 -0.001983833 16 1 0.000024804 -0.000042964 0.000170236 17 1 0.000030751 0.000084786 0.000145928 18 1 0.000030731 -0.000084952 0.000145887 19 1 0.000024820 0.000042818 0.000170313 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782628 RMS 0.000625698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005581849 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.20975 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.708048 -0.711624 -0.320751 2 6 0 0.708137 0.711833 -0.320102 3 6 0 1.893368 1.411967 -0.123894 4 6 0 3.081375 0.697161 0.096717 5 6 0 3.081285 -0.697630 0.096095 6 6 0 1.893188 -1.412085 -0.125163 7 6 0 -0.649652 -1.325241 -0.421624 8 6 0 -0.649487 1.325712 -0.420392 9 1 0 1.900119 2.500166 -0.119806 10 1 0 4.007718 1.241390 0.277526 11 1 0 4.007557 -1.242140 0.276423 12 1 0 1.899800 -2.500288 -0.122053 13 16 0 -1.703549 0.000039 0.143438 14 8 0 -1.732399 -0.000636 1.588297 15 8 0 -2.953785 0.000457 -0.580492 16 1 0 -0.743185 2.245801 0.187315 17 1 0 -0.884687 1.655131 -1.451059 18 1 0 -0.884884 -1.653666 -1.452601 19 1 0 -0.743471 -2.245886 0.185222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423458 0.000000 3 C 2.439954 1.390488 0.000000 4 C 2.791351 2.409608 1.403914 0.000000 5 C 2.409608 2.791351 2.431037 1.394792 0.000000 6 C 1.390488 2.439954 2.824052 2.431037 1.403914 7 C 1.493334 2.450218 3.748053 4.275435 3.818614 8 C 2.450218 1.493334 2.561535 3.818613 4.275433 9 H 3.431765 2.158489 1.088228 2.166350 3.415796 10 H 3.880725 3.394823 2.158867 1.089490 2.156617 11 H 3.394823 3.880725 3.416772 2.156617 1.089490 12 H 2.158489 3.431765 3.912261 3.415796 2.166350 13 S 2.556899 2.556903 3.873348 4.835665 4.835661 14 O 3.178954 3.178965 4.251262 5.087647 5.087634 15 O 3.739457 3.739456 5.069096 6.112868 6.112868 16 H 3.333253 2.171835 2.782722 4.127196 4.826870 17 H 3.068539 2.169323 3.088380 4.363825 4.863960 18 H 2.169322 3.068527 4.345371 4.863947 4.363824 19 H 2.171836 3.333260 4.519774 4.826884 4.127202 6 7 8 9 10 6 C 0.000000 7 C 2.561536 0.000000 8 C 3.748051 2.650953 0.000000 9 H 3.912261 4.607186 2.823152 0.000000 10 H 3.416772 5.363534 4.709964 2.486837 0.000000 11 H 2.158867 4.709965 5.363532 4.313136 2.483530 12 H 1.088228 2.823152 4.607185 5.000455 4.313136 13 S 3.873339 1.785037 1.785038 4.393900 5.846153 14 O 4.251237 2.639450 2.639456 4.729357 6.017449 15 O 5.069097 2.663032 2.663028 5.479157 7.123105 16 H 4.519761 3.623795 1.106640 2.673216 4.856754 17 H 4.345389 3.161897 1.107299 3.200229 5.205268 18 H 3.088387 1.107299 3.161892 5.175607 5.942411 19 H 2.782720 1.106640 3.623798 5.441196 5.894354 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 S 5.846146 4.393887 0.000000 14 O 6.017428 4.729316 1.445147 0.000000 15 O 7.123105 5.479159 1.444702 2.489062 0.000000 16 H 5.894338 5.441180 2.442882 2.826265 3.243123 17 H 5.942426 5.175630 2.439731 3.563407 2.788727 18 H 5.205272 3.200249 2.439732 3.563404 2.788736 19 H 4.856757 2.673204 2.442882 2.826259 3.243125 16 17 18 19 16 H 0.000000 17 H 1.747336 0.000000 18 H 4.232641 3.308798 0.000000 19 H 4.491687 4.232646 1.747336 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904134 0.7048951 0.6281872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6134768471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961414780530E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166405 -0.000000226 0.000802580 2 6 0.000166373 -0.000000580 0.000802655 3 6 0.000326246 -0.000035683 -0.000140010 4 6 0.000511078 0.000012254 -0.001207232 5 6 0.000511153 -0.000011232 -0.001207515 6 6 0.000326340 0.000035748 -0.000140387 7 6 0.000175604 -0.000120306 0.001287810 8 6 0.000175605 0.000119027 0.001287719 9 1 0.000026858 -0.000003036 -0.000013014 10 1 0.000044355 -0.000003937 -0.000176525 11 1 0.000044361 0.000004096 -0.000176569 12 1 0.000026872 0.000003043 -0.000013073 13 16 -0.000758915 -0.000000002 0.000194239 14 8 -0.002684021 0.000000457 -0.000012275 15 8 0.000834563 0.000000681 -0.001906101 16 1 0.000024211 -0.000043372 0.000165284 17 1 0.000029350 0.000082260 0.000143551 18 1 0.000029333 -0.000082421 0.000143508 19 1 0.000024227 0.000043230 0.000165356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684021 RMS 0.000603724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005834663 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45404 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709297 -0.711541 -0.313999 2 6 0 0.709386 0.711743 -0.313350 3 6 0 1.896048 1.411834 -0.125103 4 6 0 3.085721 0.697179 0.086534 5 6 0 3.085632 -0.697640 0.085910 6 6 0 1.895868 -1.411951 -0.126376 7 6 0 -0.648098 -1.326211 -0.410692 8 6 0 -0.647933 1.326672 -0.409461 9 1 0 1.902774 2.500042 -0.121136 10 1 0 4.013441 1.241434 0.260048 11 1 0 4.013281 -1.242168 0.258940 12 1 0 1.902456 -2.500164 -0.123389 13 16 0 -1.705813 0.000039 0.144003 14 8 0 -1.749413 -0.000634 1.588494 15 8 0 -2.948686 0.000462 -0.592734 16 1 0 -0.740794 2.242641 0.204797 17 1 0 -0.882019 1.663944 -1.437973 18 1 0 -0.882218 -1.662493 -1.439521 19 1 0 -0.741079 -2.242741 0.202710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423285 0.000000 3 C 2.439832 1.390585 0.000000 4 C 2.791471 2.409790 1.403868 0.000000 5 C 2.409790 2.791471 2.430949 1.394819 0.000000 6 C 1.390585 2.439831 2.823785 2.430949 1.403868 7 C 1.493214 2.450611 3.748483 4.275833 3.818698 8 C 2.450612 1.493214 2.561239 3.818697 4.275831 9 H 3.431596 2.158502 1.088237 2.166289 3.415727 10 H 3.880851 3.395016 2.158873 1.089488 2.156655 11 H 3.395016 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431596 3.912003 3.415727 2.166289 13 S 2.559076 2.559079 3.878013 4.842325 4.842322 14 O 3.189064 3.189073 4.268591 5.110906 5.110894 15 O 3.737042 3.737040 5.067750 6.112356 6.112356 16 H 3.331532 2.171439 2.784243 4.128518 4.827103 17 H 3.072219 2.168878 3.082992 4.359096 4.862257 18 H 2.168877 3.072208 4.347176 4.862246 4.359095 19 H 2.171441 3.331538 4.518608 4.827114 4.128523 6 7 8 9 10 6 C 0.000000 7 C 2.561240 0.000000 8 C 3.748482 2.652883 0.000000 9 H 3.912003 4.607711 2.822416 0.000000 10 H 3.416708 5.364013 4.709980 2.486827 0.000000 11 H 2.158873 4.709981 5.364011 4.313101 2.483603 12 H 1.088237 2.822416 4.607710 5.000207 4.313101 13 S 3.878006 1.784765 1.784766 4.397979 5.853580 14 O 4.268568 2.639469 2.639474 4.744964 6.043012 15 O 5.067751 2.661937 2.661933 5.477862 7.123093 16 H 4.518596 3.622723 1.106768 2.675993 4.858829 17 H 4.347191 3.170339 1.107423 3.191894 5.198780 18 H 3.082999 1.107423 3.170334 5.178901 5.940437 19 H 2.784241 1.106768 3.622725 5.439561 5.894762 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 S 5.853574 4.397968 0.000000 14 O 6.042993 4.744928 1.445149 0.000000 15 O 7.123093 5.477864 1.444823 2.489179 0.000000 16 H 5.894748 5.439547 2.442176 2.822093 3.246261 17 H 5.940451 5.178921 2.439235 3.561277 2.784370 18 H 5.198783 3.191912 2.439235 3.561275 2.784378 19 H 4.858832 2.675983 2.442175 2.822088 3.246262 16 17 18 19 16 H 0.000000 17 H 1.747435 0.000000 18 H 4.239558 3.326437 0.000000 19 H 4.485383 4.239563 1.747435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925718 0.7034269 0.6267609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5307594309 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964474130311E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160469 -0.000000661 0.000770698 2 6 0.000160442 -0.000000109 0.000770762 3 6 0.000308049 -0.000034890 -0.000138082 4 6 0.000476855 0.000012181 -0.001163987 5 6 0.000476920 -0.000011190 -0.001164240 6 6 0.000308128 0.000034958 -0.000138410 7 6 0.000168799 -0.000115919 0.001251457 8 6 0.000168803 0.000114683 0.001251385 9 1 0.000025324 -0.000002973 -0.000012819 10 1 0.000040485 -0.000003903 -0.000169913 11 1 0.000040489 0.000004058 -0.000169951 12 1 0.000025336 0.000002980 -0.000012871 13 16 -0.000716101 -0.000000009 0.000189313 14 8 -0.002586686 0.000000426 -0.000036508 15 8 0.000839453 0.000000661 -0.001829691 16 1 0.000023608 -0.000043741 0.000160287 17 1 0.000028010 0.000079691 0.000141129 18 1 0.000027994 -0.000079846 0.000141086 19 1 0.000023623 0.000043603 0.000160355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586686 RMS 0.000582157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006104501 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69834 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710541 -0.711458 -0.307280 2 6 0 0.710630 0.711654 -0.306630 3 6 0 1.898666 1.411702 -0.126339 4 6 0 3.089929 0.697198 0.076359 5 6 0 3.089840 -0.697650 0.075733 6 6 0 1.898487 -1.411819 -0.127614 7 6 0 -0.646546 -1.327177 -0.399684 8 6 0 -0.646381 1.327627 -0.398454 9 1 0 1.905365 2.499920 -0.122493 10 1 0 4.018960 1.241477 0.242610 11 1 0 4.018801 -1.242196 0.241499 12 1 0 1.905049 -2.500041 -0.124751 13 16 0 -1.708019 0.000039 0.144573 14 8 0 -1.766408 -0.000631 1.588546 15 8 0 -2.943377 0.000466 -0.604924 16 1 0 -0.738384 2.239365 0.222422 17 1 0 -0.879399 1.672831 -1.424706 18 1 0 -0.879600 -1.671395 -1.426260 19 1 0 -0.738667 -2.239482 0.220341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423112 0.000000 3 C 2.439711 1.390684 0.000000 4 C 2.791590 2.409969 1.403820 0.000000 5 C 2.409969 2.791590 2.430863 1.394848 0.000000 6 C 1.390684 2.439711 2.823522 2.430863 1.403820 7 C 1.493096 2.451004 3.748904 4.276209 3.818758 8 C 2.451004 1.493096 2.560934 3.818757 4.276207 9 H 3.431428 2.158517 1.088245 2.166227 3.415659 10 H 3.880975 3.395206 2.158876 1.089485 2.156693 11 H 3.395206 3.880975 3.416644 2.156693 1.089485 12 H 2.158516 3.431428 3.911749 3.415659 2.166227 13 S 2.561217 2.561219 3.882572 4.848813 4.848810 14 O 3.199173 3.199181 4.285824 5.133974 5.133964 15 O 3.734508 3.734506 5.066163 6.111495 6.111495 16 H 3.329763 2.171046 2.785802 4.129842 4.827305 17 H 3.075937 2.168444 3.077595 4.354380 4.860592 18 H 2.168443 3.075927 4.349028 4.860582 4.354379 19 H 2.171047 3.329769 4.517395 4.827315 4.129846 6 7 8 9 10 6 C 0.000000 7 C 2.560934 0.000000 8 C 3.748903 2.654804 0.000000 9 H 3.911749 4.608227 2.821673 0.000000 10 H 3.416644 5.364464 4.709968 2.486818 0.000000 11 H 2.158876 4.709969 5.364463 4.313066 2.483674 12 H 1.088245 2.821673 4.608226 4.999961 4.313066 13 S 3.882566 1.784500 1.784501 4.401963 5.860808 14 O 4.285804 2.639484 2.639488 4.760497 6.068349 15 O 5.066165 2.660863 2.660859 5.476341 7.122679 16 H 4.517384 3.621556 1.106895 2.678855 4.860916 17 H 4.349042 3.178826 1.107546 3.183512 5.192296 18 H 3.077601 1.107546 3.178822 5.182249 5.938505 19 H 2.785800 1.106895 3.621558 5.437864 5.895133 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 S 5.860803 4.401953 0.000000 14 O 6.068333 4.760465 1.445154 0.000000 15 O 7.122680 5.476343 1.444941 2.489291 0.000000 16 H 5.895120 5.437852 2.441482 2.817927 3.249487 17 H 5.938517 5.182267 2.438746 3.559066 2.780081 18 H 5.192298 3.183527 2.438747 3.559064 2.780088 19 H 4.860919 2.678845 2.441482 2.817923 3.249488 16 17 18 19 16 H 0.000000 17 H 1.747535 0.000000 18 H 4.246427 3.344227 0.000000 19 H 4.478847 4.246431 1.747535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946466 0.7019981 0.6253735 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4501348586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000284 0.000000 0.000280 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967425449971E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154559 -0.000001103 0.000739640 2 6 0.000154535 0.000000368 0.000739696 3 6 0.000290439 -0.000034108 -0.000135928 4 6 0.000444128 0.000012099 -0.001121529 5 6 0.000444182 -0.000011140 -0.001121750 6 6 0.000290506 0.000034179 -0.000136214 7 6 0.000162085 -0.000111519 0.001215145 8 6 0.000162087 0.000110326 0.001215089 9 1 0.000023842 -0.000002910 -0.000012600 10 1 0.000036800 -0.000003871 -0.000163443 11 1 0.000036804 0.000004020 -0.000163476 12 1 0.000023851 0.000002918 -0.000012645 13 16 -0.000675010 -0.000000014 0.000184215 14 8 -0.002490695 0.000000400 -0.000059412 15 8 0.000842446 0.000000640 -0.001754642 16 1 0.000022994 -0.000044071 0.000155252 17 1 0.000026728 0.000077081 0.000138665 18 1 0.000026712 -0.000077231 0.000138621 19 1 0.000023008 0.000043937 0.000155316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490695 RMS 0.000560998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006392674 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94264 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711779 -0.711376 -0.300592 2 6 0 0.711868 0.711565 -0.299942 3 6 0 1.901223 1.411572 -0.127598 4 6 0 3.093998 0.697217 0.066193 5 6 0 3.093910 -0.697660 0.065565 6 6 0 1.901045 -1.411689 -0.128876 7 6 0 -0.644998 -1.328137 -0.388602 8 6 0 -0.644833 1.328576 -0.387372 9 1 0 1.907893 2.499799 -0.123875 10 1 0 4.024278 1.241519 0.225214 11 1 0 4.024120 -1.242223 0.224099 12 1 0 1.907578 -2.499920 -0.126138 13 16 0 -1.710165 0.000039 0.145146 14 8 0 -1.783379 -0.000629 1.588452 15 8 0 -2.937858 0.000471 -0.617060 16 1 0 -0.735954 2.235971 0.240186 17 1 0 -0.876827 1.681789 -1.411259 18 1 0 -0.877030 -1.680369 -1.412818 19 1 0 -0.736236 -2.236104 0.238111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422940 0.000000 3 C 2.439592 1.390783 0.000000 4 C 2.791708 2.410146 1.403770 0.000000 5 C 2.410146 2.791708 2.430777 1.394878 0.000000 6 C 1.390783 2.439592 2.823262 2.430777 1.403770 7 C 1.492979 2.451393 3.749316 4.276564 3.818796 8 C 2.451394 1.492979 2.560620 3.818795 4.276562 9 H 3.431262 2.158531 1.088254 2.166166 3.415592 10 H 3.881098 3.395394 2.158879 1.089483 2.156731 11 H 3.395394 3.881097 3.416579 2.156731 1.089483 12 H 2.158531 3.431262 3.911497 3.415592 2.166166 13 S 2.563320 2.563322 3.887022 4.855129 4.855127 14 O 3.209278 3.209285 4.302956 5.156847 5.156839 15 O 3.731854 3.731852 5.064335 6.110285 6.110286 16 H 3.327946 2.170655 2.787400 4.131171 4.827478 17 H 3.079690 2.168021 3.072192 4.349679 4.858965 18 H 2.168020 3.079681 4.350929 4.858956 4.349678 19 H 2.170656 3.327951 4.516135 4.827487 4.131174 6 7 8 9 10 6 C 0.000000 7 C 2.560620 0.000000 8 C 3.749315 2.656713 0.000000 9 H 3.911497 4.608734 2.820923 0.000000 10 H 3.416579 5.364890 4.709930 2.486809 0.000000 11 H 2.158879 4.709931 5.364889 4.313031 2.483743 12 H 1.088254 2.820923 4.608733 4.999720 4.313031 13 S 3.887017 1.784241 1.784242 4.405851 5.867838 14 O 4.302939 2.639494 2.639498 4.775949 6.093458 15 O 5.064336 2.659811 2.659809 5.474594 7.121865 16 H 4.516126 3.620291 1.107022 2.681804 4.863020 17 H 4.350941 3.187354 1.107667 3.175085 5.185819 18 H 3.072197 1.107667 3.187350 5.185651 5.936615 19 H 2.787399 1.107022 3.620293 5.436104 5.895467 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 S 5.867834 4.405843 0.000000 14 O 6.093444 4.775922 1.445161 0.000000 15 O 7.121866 5.474596 1.445056 2.489398 0.000000 16 H 5.895456 5.436093 2.440802 2.813770 3.252801 17 H 5.936626 5.185666 2.438265 3.556772 2.775866 18 H 5.185821 3.175098 2.438265 3.556771 2.775872 19 H 4.863022 2.681795 2.440802 2.813766 3.252802 16 17 18 19 16 H 0.000000 17 H 1.747636 0.000000 18 H 4.253239 3.362158 0.000000 19 H 4.472075 4.253243 1.747636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966397 0.7006087 0.6240248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3716069522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970270683617E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148686 -0.000001553 0.000709385 2 6 0.000148665 0.000000850 0.000709436 3 6 0.000273414 -0.000033336 -0.000133576 4 6 0.000412857 0.000012007 -0.001079851 5 6 0.000412902 -0.000011080 -0.001080043 6 6 0.000273469 0.000033410 -0.000133823 7 6 0.000155464 -0.000107115 0.001178902 8 6 0.000155469 0.000105964 0.001178862 9 1 0.000022411 -0.000002849 -0.000012360 10 1 0.000033296 -0.000003840 -0.000157111 11 1 0.000033298 0.000003983 -0.000157140 12 1 0.000022419 0.000002856 -0.000012399 13 16 -0.000635601 -0.000000018 0.000178982 14 8 -0.002396104 0.000000375 -0.000080984 15 8 0.000843613 0.000000620 -0.001680989 16 1 0.000022373 -0.000044359 0.000150185 17 1 0.000025499 0.000074436 0.000136161 18 1 0.000025485 -0.000074581 0.000136117 19 1 0.000022386 0.000044229 0.000150247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396104 RMS 0.000540247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006700296 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18693 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713011 -0.711294 -0.293935 2 6 0 0.713099 0.711476 -0.293285 3 6 0 1.903718 1.411445 -0.128882 4 6 0 3.097929 0.697237 0.056037 5 6 0 3.097841 -0.697671 0.055407 6 6 0 1.903540 -1.411560 -0.130162 7 6 0 -0.643454 -1.329090 -0.377446 8 6 0 -0.643289 1.329518 -0.376217 9 1 0 1.910356 2.499681 -0.125282 10 1 0 4.029396 1.241561 0.207860 11 1 0 4.029238 -1.242249 0.206741 12 1 0 1.910042 -2.499800 -0.127549 13 16 0 -1.712253 0.000039 0.145723 14 8 0 -1.800323 -0.000626 1.588209 15 8 0 -2.932130 0.000475 -0.629137 16 1 0 -0.733506 2.232457 0.258084 17 1 0 -0.874303 1.690815 -1.397630 18 1 0 -0.874508 -1.689409 -1.399196 19 1 0 -0.733787 -2.232606 0.256015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422770 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791823 2.410320 1.403720 0.000000 5 C 2.410320 2.791823 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823005 2.430692 1.403720 7 C 1.492864 2.451781 3.749719 4.276898 3.818814 8 C 2.451781 1.492864 2.560299 3.818814 4.276897 9 H 3.431098 2.158547 1.088262 2.166104 3.415528 10 H 3.881217 3.395579 2.158880 1.089480 2.156770 11 H 3.395579 3.881217 3.416515 2.156770 1.089480 12 H 2.158547 3.431098 3.911250 3.415528 2.166104 13 S 2.565384 2.565386 3.891364 4.861274 4.861272 14 O 3.219373 3.219379 4.319984 5.179522 5.179514 15 O 3.729078 3.729077 5.062263 6.108728 6.108729 16 H 3.326079 2.170266 2.789041 4.132508 4.827624 17 H 3.083478 2.167609 3.066785 4.344994 4.857378 18 H 2.167608 3.083470 4.352876 4.857370 4.344994 19 H 2.170267 3.326084 4.514829 4.827631 4.132511 6 7 8 9 10 6 C 0.000000 7 C 2.560299 0.000000 8 C 3.749719 2.658608 0.000000 9 H 3.911250 4.609231 2.820169 0.000000 10 H 3.416515 5.365291 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365290 4.312997 2.483810 12 H 1.088262 2.820169 4.609231 4.999481 4.312997 13 S 3.891360 1.783989 1.783990 4.409643 5.874671 14 O 4.319970 2.639500 2.639504 4.791318 6.118334 15 O 5.062265 2.658783 2.658781 5.472620 7.120653 16 H 4.514821 3.618925 1.107147 2.684843 4.865144 17 H 4.352887 3.195918 1.107786 3.166617 5.179352 18 H 3.066789 1.107786 3.195915 5.189104 5.934769 19 H 2.789040 1.107147 3.618927 5.434282 5.895767 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 S 5.874668 4.409636 0.000000 14 O 6.118322 4.791294 1.445172 0.000000 15 O 7.120653 5.472622 1.445168 2.489501 0.000000 16 H 5.895757 5.434272 2.440136 2.809625 3.256202 17 H 5.934778 5.189117 2.437791 3.554395 2.771729 18 H 5.179354 3.166628 2.437792 3.554394 2.771735 19 H 4.865146 2.684836 2.440135 2.809622 3.256203 16 17 18 19 16 H 0.000000 17 H 1.747738 0.000000 18 H 4.259988 3.380225 0.000000 19 H 4.465063 4.259991 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985527 0.6992585 0.6227145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2951794565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973011769834E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142872 -0.000002026 0.000679915 2 6 0.000142855 0.000001355 0.000679957 3 6 0.000256946 -0.000032571 -0.000131052 4 6 0.000383019 0.000011879 -0.001038947 5 6 0.000383057 -0.000010983 -0.001039115 6 6 0.000256993 0.000032647 -0.000131263 7 6 0.000148946 -0.000102719 0.001142758 8 6 0.000148951 0.000101609 0.001142732 9 1 0.000021029 -0.000002789 -0.000012102 10 1 0.000029972 -0.000003808 -0.000150915 11 1 0.000029974 0.000003946 -0.000150939 12 1 0.000021035 0.000002796 -0.000012135 13 16 -0.000597865 -0.000000022 0.000173635 14 8 -0.002302963 0.000000352 -0.000101217 15 8 0.000843039 0.000000599 -0.001608749 16 1 0.000021745 -0.000044605 0.000145090 17 1 0.000024326 0.000071760 0.000133620 18 1 0.000024313 -0.000071900 0.000133576 19 1 0.000021757 0.000044479 0.000145149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302963 RMS 0.000519902 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007028652 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43123 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714234 -0.711213 -0.287310 2 6 0 0.714322 0.711389 -0.286659 3 6 0 1.906149 1.411319 -0.130188 4 6 0 3.101723 0.697258 0.045891 5 6 0 3.101635 -0.697683 0.045259 6 6 0 1.905972 -1.411434 -0.131471 7 6 0 -0.641914 -1.330034 -0.366219 8 6 0 -0.641749 1.330452 -0.364989 9 1 0 1.912754 2.499564 -0.126711 10 1 0 4.034314 1.241601 0.190546 11 1 0 4.034157 -1.242275 0.189424 12 1 0 1.912441 -2.499682 -0.128982 13 16 0 -1.714281 0.000038 0.146303 14 8 0 -1.817237 -0.000624 1.587817 15 8 0 -2.926193 0.000480 -0.641154 16 1 0 -0.731041 2.228820 0.276112 17 1 0 -0.871825 1.699905 -1.383821 18 1 0 -0.872032 -1.698514 -1.385394 19 1 0 -0.731321 -2.228986 0.274049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422602 0.000000 3 C 2.439362 1.390983 0.000000 4 C 2.791937 2.410491 1.403668 0.000000 5 C 2.410491 2.791937 2.430608 1.394941 0.000000 6 C 1.390983 2.439362 2.822753 2.430608 1.403668 7 C 1.492750 2.452165 3.750113 4.277214 3.818814 8 C 2.452166 1.492750 2.559971 3.818813 4.277213 9 H 3.430937 2.158562 1.088270 2.166043 3.415464 10 H 3.881335 3.395761 2.158880 1.089478 2.156808 11 H 3.395761 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430937 3.911006 3.415464 2.166043 13 S 2.567408 2.567409 3.895596 4.867247 4.867245 14 O 3.229455 3.229460 4.336903 5.201993 5.201987 15 O 3.726181 3.726180 5.059949 6.106824 6.106825 16 H 3.324162 2.169881 2.790727 4.133855 4.827744 17 H 3.087298 2.167209 3.061375 4.340329 4.855830 18 H 2.167208 3.087291 4.354869 4.855823 4.340329 19 H 2.169882 3.324166 4.513477 4.827751 4.133858 6 7 8 9 10 6 C 0.000000 7 C 2.559971 0.000000 8 C 3.750113 2.660486 0.000000 9 H 3.911006 4.609719 2.819412 0.000000 10 H 3.416450 5.365669 4.709785 2.486793 0.000000 11 H 2.158880 4.709786 5.365668 4.312963 2.483876 12 H 1.088270 2.819412 4.609719 4.999246 4.312963 13 S 3.895593 1.783744 1.783745 4.413337 5.881308 14 O 4.336890 2.639502 2.639505 4.806597 6.142975 15 O 5.059950 2.657779 2.657777 5.470419 7.119043 16 H 4.513470 3.617455 1.107272 2.687977 4.867292 17 H 4.354878 3.204513 1.107903 3.158111 5.172899 18 H 3.061379 1.107903 3.204510 5.192607 5.932967 19 H 2.790726 1.107272 3.617456 5.432395 5.896035 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 S 5.881305 4.413332 0.000000 14 O 6.142964 4.806577 1.445186 0.000000 15 O 7.119044 5.470421 1.445275 2.489598 0.000000 16 H 5.896026 5.432387 2.439483 2.805496 3.259689 17 H 5.932975 5.192619 2.437326 3.551934 2.767675 18 H 5.172900 3.158121 2.437326 3.551933 2.767680 19 H 4.867293 2.687971 2.439483 2.805494 3.259690 16 17 18 19 16 H 0.000000 17 H 1.747842 0.000000 18 H 4.266665 3.398418 0.000000 19 H 4.457806 4.266668 1.747842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003875 0.6979474 0.6214424 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2208547213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975650639625E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137105 -0.000002481 0.000651215 2 6 0.000137090 0.000001842 0.000651254 3 6 0.000241093 -0.000031825 -0.000128365 4 6 0.000354548 0.000011771 -0.000998817 5 6 0.000354579 -0.000010907 -0.000998964 6 6 0.000241131 0.000031903 -0.000128542 7 6 0.000142530 -0.000098338 0.001106736 8 6 0.000142536 0.000097268 0.001106722 9 1 0.000019700 -0.000002729 -0.000011829 10 1 0.000026811 -0.000003779 -0.000144855 11 1 0.000026812 0.000003911 -0.000144875 12 1 0.000019705 0.000002737 -0.000011858 13 16 -0.000561698 -0.000000026 0.000168218 14 8 -0.002211320 0.000000333 -0.000120123 15 8 0.000840749 0.000000578 -0.001537966 16 1 0.000021111 -0.000044807 0.000139977 17 1 0.000023203 0.000069056 0.000131043 18 1 0.000023191 -0.000069191 0.000130998 19 1 0.000021123 0.000044685 0.000140033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211320 RMS 0.000499961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007379978 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67553 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715448 -0.711132 -0.280715 2 6 0 0.715537 0.711302 -0.280064 3 6 0 1.908516 1.411195 -0.131517 4 6 0 3.105378 0.697278 0.035755 5 6 0 3.105290 -0.697695 0.035122 6 6 0 1.908339 -1.411309 -0.132801 7 6 0 -0.640378 -1.330970 -0.354921 8 6 0 -0.640213 1.331376 -0.353691 9 1 0 1.915086 2.499449 -0.128162 10 1 0 4.039035 1.241641 0.173274 11 1 0 4.038879 -1.242299 0.172150 12 1 0 1.914773 -2.499566 -0.130437 13 16 0 -1.716250 0.000038 0.146885 14 8 0 -1.834117 -0.000622 1.587274 15 8 0 -2.920049 0.000484 -0.653109 16 1 0 -0.728560 2.225059 0.294267 17 1 0 -0.869394 1.709054 -1.369831 18 1 0 -0.869602 -1.707677 -1.371411 19 1 0 -0.728839 -2.225241 0.292209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422435 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792049 2.410659 1.403615 0.000000 5 C 2.410659 2.792049 2.430526 1.394973 0.000000 6 C 1.391084 2.439251 2.822505 2.430526 1.403615 7 C 1.492639 2.452546 3.750498 4.277512 3.818796 8 C 2.452547 1.492639 2.559639 3.818796 4.277511 9 H 3.430777 2.158578 1.088279 2.165983 3.415403 10 H 3.881450 3.395941 2.158879 1.089476 2.156847 11 H 3.395941 3.881450 3.416386 2.156847 1.089476 12 H 2.158578 3.430777 3.910767 3.415403 2.165983 13 S 2.569390 2.569391 3.899718 4.873048 4.873046 14 O 3.239520 3.239524 4.353707 5.224259 5.224254 15 O 3.723159 3.723158 5.057391 6.104574 6.104574 16 H 3.322195 2.169499 2.792460 4.135217 4.827841 17 H 3.091149 2.166819 3.055965 4.335686 4.854323 18 H 2.166819 3.091143 4.356907 4.854317 4.335685 19 H 2.169500 3.322198 4.512078 4.827847 4.135219 6 7 8 9 10 6 C 0.000000 7 C 2.559639 0.000000 8 C 3.750498 2.662346 0.000000 9 H 3.910767 4.610198 2.818654 0.000000 10 H 3.416386 5.366025 4.709682 2.486786 0.000000 11 H 2.158879 4.709683 5.366024 4.312929 2.483940 12 H 1.088279 2.818654 4.610197 4.999016 4.312929 13 S 3.899715 1.783506 1.783506 4.416934 5.887749 14 O 4.353697 2.639499 2.639502 4.821783 6.167375 15 O 5.057392 2.656800 2.656798 5.467990 7.117038 16 H 4.512072 3.615876 1.107395 2.691207 4.869467 17 H 4.356915 3.213135 1.108018 3.149570 5.166462 18 H 3.055969 1.108018 3.213132 5.196158 5.931209 19 H 2.792459 1.107395 3.615877 5.430446 5.896273 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 S 5.887746 4.416929 0.000000 14 O 6.167367 4.821766 1.445203 0.000000 15 O 7.117039 5.467993 1.445379 2.489692 0.000000 16 H 5.896266 5.430438 2.438846 2.801388 3.263261 17 H 5.931216 5.196168 2.436868 3.549387 2.763709 18 H 5.166463 3.149579 2.436869 3.549386 2.763712 19 H 4.869468 2.691202 2.438846 2.801386 3.263262 16 17 18 19 16 H 0.000000 17 H 1.747946 0.000000 18 H 4.273264 3.416731 0.000000 19 H 4.450300 4.273266 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021457 0.6966752 0.6202085 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1486356207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978189213644E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131406 -0.000002935 0.000623271 2 6 0.000131394 0.000002324 0.000623306 3 6 0.000225821 -0.000031092 -0.000125533 4 6 0.000327423 0.000011660 -0.000959459 5 6 0.000327448 -0.000010826 -0.000959588 6 6 0.000225852 0.000031171 -0.000125682 7 6 0.000136225 -0.000093981 0.001070861 8 6 0.000136231 0.000092950 0.001070857 9 1 0.000018422 -0.000002671 -0.000011544 10 1 0.000023814 -0.000003749 -0.000138928 11 1 0.000023815 0.000003876 -0.000138945 12 1 0.000018426 0.000002678 -0.000011568 13 16 -0.000527097 -0.000000028 0.000162746 14 8 -0.002121209 0.000000315 -0.000137706 15 8 0.000836826 0.000000556 -0.001468651 16 1 0.000020473 -0.000044964 0.000134847 17 1 0.000022129 0.000066328 0.000128429 18 1 0.000022117 -0.000066458 0.000128386 19 1 0.000020484 0.000044846 0.000134902 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121209 RMS 0.000480422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007755540 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.91982 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716653 -0.711053 -0.274150 2 6 0 0.716742 0.711217 -0.273499 3 6 0 1.910818 1.411074 -0.132867 4 6 0 3.108896 0.697299 0.025630 5 6 0 3.108809 -0.697707 0.024996 6 6 0 1.910642 -1.411187 -0.134153 7 6 0 -0.638847 -1.331895 -0.343553 8 6 0 -0.638682 1.332290 -0.342324 9 1 0 1.917351 2.499336 -0.129635 10 1 0 4.043559 1.241679 0.156044 11 1 0 4.043404 -1.242322 0.154917 12 1 0 1.917039 -2.499453 -0.131912 13 16 0 -1.718161 0.000038 0.147469 14 8 0 -1.850959 -0.000619 1.586578 15 8 0 -2.913697 0.000489 -0.664998 16 1 0 -0.726063 2.221170 0.312541 17 1 0 -0.867008 1.718258 -1.355661 18 1 0 -0.867218 -1.716896 -1.357247 19 1 0 -0.726341 -2.221369 0.310490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422270 0.000000 3 C 2.439142 1.391185 0.000000 4 C 2.792159 2.410824 1.403562 0.000000 5 C 2.410824 2.792159 2.430444 1.395007 0.000000 6 C 1.391185 2.439142 2.822261 2.430444 1.403562 7 C 1.492529 2.452924 3.750874 4.277792 3.818762 8 C 2.452924 1.492529 2.559302 3.818762 4.277791 9 H 3.430621 2.158594 1.088287 2.165923 3.415343 10 H 3.881563 3.396117 2.158877 1.089474 2.156885 11 H 3.396117 3.881563 3.416321 2.156885 1.089474 12 H 2.158594 3.430621 3.910531 3.415343 2.165923 13 S 2.571329 2.571330 3.903728 4.878678 4.878676 14 O 3.249563 3.249567 4.370393 5.246315 5.246310 15 O 3.720013 3.720012 5.054588 6.101978 6.101979 16 H 3.320177 2.169122 2.794242 4.136594 4.827916 17 H 3.095028 2.166442 3.050558 4.331066 4.852857 18 H 2.166441 3.095024 4.358989 4.852852 4.331065 19 H 2.169122 3.320180 4.510634 4.827921 4.136596 6 7 8 9 10 6 C 0.000000 7 C 2.559302 0.000000 8 C 3.750874 2.664186 0.000000 9 H 3.910531 4.610666 2.817896 0.000000 10 H 3.416321 5.366359 4.709561 2.486780 0.000000 11 H 2.158877 4.709561 5.366359 4.312896 2.484001 12 H 1.088287 2.817896 4.610666 4.998789 4.312896 13 S 3.903726 1.783274 1.783275 4.420432 5.893994 14 O 4.370384 2.639492 2.639494 4.836871 6.191533 15 O 5.054589 2.655846 2.655844 5.465334 7.114638 16 H 4.510628 3.614186 1.107516 2.694538 4.871672 17 H 4.358996 3.221778 1.108131 3.141000 5.160044 18 H 3.050561 1.108131 3.221776 5.199757 5.929498 19 H 2.794241 1.107516 3.614187 5.428432 5.896483 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 S 5.893992 4.420428 0.000000 14 O 6.191526 4.836857 1.445223 0.000000 15 O 7.114639 5.465336 1.445479 2.489781 0.000000 16 H 5.896477 5.428426 2.438224 2.797304 3.266918 17 H 5.929505 5.199765 2.436419 3.546754 2.759833 18 H 5.160045 3.141007 2.436420 3.546754 2.759837 19 H 4.871673 2.694533 2.438224 2.797302 3.266918 16 17 18 19 16 H 0.000000 17 H 1.748052 0.000000 18 H 4.279777 3.435155 0.000000 19 H 4.442540 4.279779 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038290 0.6954420 0.6190124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0785244299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980629399527E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125785 -0.000003393 0.000596070 2 6 0.000125776 0.000002812 0.000596100 3 6 0.000211121 -0.000030374 -0.000122571 4 6 0.000301611 0.000011537 -0.000920873 5 6 0.000301632 -0.000010734 -0.000920984 6 6 0.000211147 0.000030453 -0.000122693 7 6 0.000130031 -0.000089657 0.001035154 8 6 0.000130037 0.000088664 0.001035158 9 1 0.000017194 -0.000002613 -0.000011246 10 1 0.000020976 -0.000003720 -0.000133133 11 1 0.000020976 0.000003842 -0.000133147 12 1 0.000017198 0.000002621 -0.000011267 13 16 -0.000494024 -0.000000030 0.000157234 14 8 -0.002032662 0.000000299 -0.000153976 15 8 0.000831330 0.000000534 -0.001400816 16 1 0.000019833 -0.000045074 0.000129708 17 1 0.000021103 0.000063580 0.000125783 18 1 0.000021092 -0.000063706 0.000125739 19 1 0.000019843 0.000044960 0.000129760 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032662 RMS 0.000461283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008157443 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16412 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717848 -0.710975 -0.267615 2 6 0 0.717936 0.711132 -0.266964 3 6 0 1.913054 1.410955 -0.134239 4 6 0 3.112277 0.697321 0.015516 5 6 0 3.112190 -0.697720 0.014881 6 6 0 1.912878 -1.411067 -0.135526 7 6 0 -0.637321 -1.332809 -0.332118 8 6 0 -0.637156 1.333193 -0.330889 9 1 0 1.919549 2.499225 -0.131127 10 1 0 4.047888 1.241717 0.138856 11 1 0 4.047733 -1.242344 0.137727 12 1 0 1.919237 -2.499341 -0.133407 13 16 0 -1.720012 0.000038 0.148055 14 8 0 -1.867762 -0.000617 1.585728 15 8 0 -2.907138 0.000494 -0.676820 16 1 0 -0.723552 2.217154 0.330932 17 1 0 -0.864667 1.727514 -1.341310 18 1 0 -0.864878 -1.726167 -1.342904 19 1 0 -0.723829 -2.217369 0.328886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422108 0.000000 3 C 2.439035 1.391285 0.000000 4 C 2.792266 2.410986 1.403508 0.000000 5 C 2.410986 2.792266 2.430364 1.395041 0.000000 6 C 1.391285 2.439035 2.822022 2.430364 1.403508 7 C 1.492421 2.453296 3.751241 4.278056 3.818714 8 C 2.453296 1.492421 2.558963 3.818714 4.278055 9 H 3.430466 2.158611 1.088294 2.165863 3.415285 10 H 3.881674 3.396291 2.158874 1.089472 2.156923 11 H 3.396291 3.881674 3.416257 2.156923 1.089472 12 H 2.158611 3.430466 3.910301 3.415285 2.165863 13 S 2.573224 2.573225 3.907627 4.884136 4.884135 14 O 3.259581 3.259585 4.386957 5.268157 5.268153 15 O 3.716741 3.716740 5.051540 6.099037 6.099038 16 H 3.318106 2.168748 2.796075 4.137990 4.827970 17 H 3.098935 2.166076 3.045155 4.326472 4.851433 18 H 2.166075 3.098931 4.361114 4.851429 4.326471 19 H 2.168749 3.318109 4.509144 4.827974 4.137992 6 7 8 9 10 6 C 0.000000 7 C 2.558963 0.000000 8 C 3.751241 2.666002 0.000000 9 H 3.910301 4.611124 2.817140 0.000000 10 H 3.416257 5.366674 4.709423 2.486775 0.000000 11 H 2.158874 4.709424 5.366673 4.312864 2.484061 12 H 1.088294 2.817140 4.611124 4.998567 4.312864 13 S 3.907624 1.783050 1.783050 4.423831 5.900044 14 O 4.386950 2.639480 2.639482 4.851858 6.215445 15 O 5.051541 2.654917 2.654915 5.462449 7.111846 16 H 4.509139 3.612382 1.107636 2.697971 4.873911 17 H 4.361120 3.230437 1.108242 3.132401 5.153648 18 H 3.045157 1.108242 3.230436 5.203400 5.927834 19 H 2.796074 1.107636 3.612383 5.426355 5.896666 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 S 5.900042 4.423828 0.000000 14 O 6.215438 4.851846 1.445245 0.000000 15 O 7.111847 5.462451 1.445576 2.489866 0.000000 16 H 5.896661 5.426349 2.437617 2.793248 3.270657 17 H 5.927839 5.203408 2.435979 3.544036 2.756054 18 H 5.153649 3.132408 2.435980 3.544035 2.756057 19 H 4.873912 2.697966 2.437617 2.793247 3.270657 16 17 18 19 16 H 0.000000 17 H 1.748158 0.000000 18 H 4.286196 3.453681 0.000000 19 H 4.434523 4.286198 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054393 0.6942474 0.6178540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0105230674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982973089278E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120250 -0.000003847 0.000569599 2 6 0.000120241 0.000003293 0.000569625 3 6 0.000196998 -0.000029671 -0.000119488 4 6 0.000277074 0.000011413 -0.000883053 5 6 0.000277091 -0.000010640 -0.000883148 6 6 0.000197018 0.000029750 -0.000119590 7 6 0.000123954 -0.000085376 0.000999633 8 6 0.000123960 0.000084421 0.000999645 9 1 0.000016016 -0.000002557 -0.000010939 10 1 0.000018291 -0.000003692 -0.000127469 11 1 0.000018292 0.000003808 -0.000127481 12 1 0.000016019 0.000002565 -0.000010956 13 16 -0.000462444 -0.000000032 0.000151698 14 8 -0.001945704 0.000000285 -0.000168946 15 8 0.000824319 0.000000512 -0.001334472 16 1 0.000019189 -0.000045137 0.000124563 17 1 0.000020124 0.000060816 0.000123104 18 1 0.000020114 -0.000060938 0.000123061 19 1 0.000019198 0.000045026 0.000124614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945704 RMS 0.000442538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008584916 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40841 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719031 -0.710898 -0.261110 2 6 0 0.719120 0.711049 -0.260458 3 6 0 1.915224 1.410838 -0.135630 4 6 0 3.115521 0.697342 0.005413 5 6 0 3.115434 -0.697733 0.004778 6 6 0 1.915048 -1.410950 -0.136918 7 6 0 -0.635801 -1.333709 -0.320617 8 6 0 -0.635636 1.334083 -0.319388 9 1 0 1.921678 2.499117 -0.132639 10 1 0 4.052023 1.241753 0.121710 11 1 0 4.051868 -1.242366 0.120579 12 1 0 1.921367 -2.499232 -0.134921 13 16 0 -1.721804 0.000038 0.148643 14 8 0 -1.884521 -0.000615 1.584724 15 8 0 -2.900374 0.000498 -0.688572 16 1 0 -0.721028 2.213006 0.349434 17 1 0 -0.862371 1.736817 -1.326779 18 1 0 -0.862583 -1.735485 -1.328380 19 1 0 -0.721304 -2.213239 0.347393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421947 0.000000 3 C 2.438932 1.391385 0.000000 4 C 2.792371 2.411144 1.403454 0.000000 5 C 2.411144 2.792371 2.430286 1.395075 0.000000 6 C 1.391385 2.438932 2.821788 2.430286 1.403454 7 C 1.492316 2.453664 3.751599 4.278304 3.818653 8 C 2.453664 1.492316 2.558622 3.818653 4.278304 9 H 3.430315 2.158627 1.088302 2.165805 3.415228 10 H 3.881782 3.396460 2.158871 1.089469 2.156960 11 H 3.396460 3.881782 3.416194 2.156960 1.089469 12 H 2.158627 3.430315 3.910075 3.415228 2.165805 13 S 2.575074 2.575074 3.911412 4.889423 4.889422 14 O 3.269570 3.269573 4.403394 5.289781 5.289778 15 O 3.713341 3.713341 5.048246 6.095753 6.095753 16 H 3.315984 2.168379 2.797961 4.139407 4.828004 17 H 3.102868 2.165722 3.039758 4.321905 4.850052 18 H 2.165721 3.102865 4.363280 4.850048 4.321905 19 H 2.168380 3.315986 4.507608 4.828008 4.139408 6 7 8 9 10 6 C 0.000000 7 C 2.558622 0.000000 8 C 3.751598 2.667793 0.000000 9 H 3.910075 4.611572 2.816387 0.000000 10 H 3.416194 5.366969 4.709271 2.486770 0.000000 11 H 2.158871 4.709272 5.366969 4.312832 2.484119 12 H 1.088302 2.816387 4.611572 4.998349 4.312832 13 S 3.911410 1.782832 1.782832 4.427130 5.905900 14 O 4.403388 2.639463 2.639465 4.866739 6.239106 15 O 5.048247 2.654014 2.654013 5.459336 7.108663 16 H 4.507604 3.610460 1.107755 2.701509 4.876187 17 H 4.363285 3.239109 1.108350 3.123780 5.147278 18 H 3.039760 1.108350 3.239107 5.207087 5.926218 19 H 2.797960 1.107755 3.610461 5.424213 5.896826 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 S 5.905899 4.427127 0.000000 14 O 6.239101 4.866729 1.445270 0.000000 15 O 7.108664 5.459338 1.445668 2.489946 0.000000 16 H 5.896821 5.424208 2.437026 2.789225 3.274477 17 H 5.926222 5.207094 2.435548 3.541230 2.752375 18 H 5.147279 3.123785 2.435548 3.541229 2.752377 19 H 4.876188 2.701505 2.437026 2.789223 3.274477 16 17 18 19 16 H 0.000000 17 H 1.748264 0.000000 18 H 4.292514 3.472301 0.000000 19 H 4.426245 4.292516 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069781 0.6930915 0.6167332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9446356983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985222156276E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114806 -0.000004289 0.000543852 2 6 0.000114799 0.000003762 0.000543875 3 6 0.000183436 -0.000028984 -0.000116303 4 6 0.000253779 0.000011278 -0.000846001 5 6 0.000253793 -0.000010536 -0.000846082 6 6 0.000183453 0.000029064 -0.000116384 7 6 0.000118017 -0.000081188 0.000964317 8 6 0.000118023 0.000080270 0.000964335 9 1 0.000014891 -0.000002500 -0.000010621 10 1 0.000015757 -0.000003664 -0.000121932 11 1 0.000015757 0.000003775 -0.000121942 12 1 0.000014893 0.000002508 -0.000010635 13 16 -0.000432322 -0.000000032 0.000146137 14 8 -0.001860372 0.000000272 -0.000182571 15 8 0.000815832 0.000000490 -0.001269646 16 1 0.000018541 -0.000045148 0.000119430 17 1 0.000019188 0.000058028 0.000120366 18 1 0.000019179 -0.000058147 0.000120324 19 1 0.000018550 0.000045042 0.000119480 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860372 RMS 0.000424186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009037268 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65271 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720203 -0.710822 -0.254633 2 6 0 0.720291 0.710967 -0.253981 3 6 0 1.917326 1.410724 -0.137041 4 6 0 3.118628 0.697364 -0.004677 5 6 0 3.118541 -0.697745 -0.005313 6 6 0 1.917151 -1.410835 -0.138331 7 6 0 -0.634287 -1.334597 -0.309051 8 6 0 -0.634122 1.334959 -0.307822 9 1 0 1.923739 2.499011 -0.134169 10 1 0 4.055964 1.241789 0.104606 11 1 0 4.055809 -1.242386 0.103473 12 1 0 1.923429 -2.499125 -0.136454 13 16 0 -1.723537 0.000038 0.149231 14 8 0 -1.901234 -0.000613 1.583563 15 8 0 -2.893405 0.000503 -0.700252 16 1 0 -0.718491 2.208726 0.368042 17 1 0 -0.860117 1.746161 -1.312069 18 1 0 -0.860332 -1.744844 -1.313678 19 1 0 -0.718767 -2.208976 0.366006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421790 0.000000 3 C 2.438830 1.391484 0.000000 4 C 2.792474 2.411298 1.403399 0.000000 5 C 2.411298 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438830 2.821560 2.430209 1.403399 7 C 1.492213 2.454027 3.751947 4.278537 3.818581 8 C 2.454027 1.492213 2.558280 3.818580 4.278537 9 H 3.430167 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396626 2.158866 1.089467 2.156997 11 H 3.396626 3.881887 3.416131 2.156997 1.089468 12 H 2.158644 3.430167 3.909854 3.415173 2.165747 13 S 2.576877 2.576877 3.915083 4.894539 4.894539 14 O 3.279526 3.279529 4.419701 5.311186 5.311183 15 O 3.709814 3.709813 5.044707 6.092125 6.092125 16 H 3.313809 2.168015 2.799902 4.140848 4.828021 17 H 3.106824 2.165380 3.034370 4.317368 4.848713 18 H 2.165379 3.106821 4.365487 4.848710 4.317368 19 H 2.168015 3.313811 4.506027 4.828024 4.140849 6 7 8 9 10 6 C 0.000000 7 C 2.558280 0.000000 8 C 3.751947 2.669556 0.000000 9 H 3.909854 4.612009 2.815639 0.000000 10 H 3.416131 5.367246 4.709106 2.486766 0.000000 11 H 2.158866 4.709107 5.367246 4.312801 2.484176 12 H 1.088309 2.815639 4.612009 4.998136 4.312801 13 S 3.915082 1.782621 1.782621 4.430328 5.911562 14 O 4.419695 2.639442 2.639444 4.881510 6.262514 15 O 5.044708 2.653138 2.653137 5.455994 7.105091 16 H 4.506023 3.608418 1.107871 2.705155 4.878503 17 H 4.365491 3.247786 1.108456 3.115139 5.140935 18 H 3.034372 1.108456 3.247785 5.210816 5.924649 19 H 2.799901 1.107871 3.608419 5.422007 5.896962 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 S 5.911561 4.430326 0.000000 14 O 6.262510 4.881502 1.445298 0.000000 15 O 7.105092 5.455996 1.445757 2.490024 0.000000 16 H 5.896959 5.422003 2.436452 2.785238 3.278377 17 H 5.924653 5.210821 2.435126 3.538338 2.748800 18 H 5.140936 3.115143 2.435126 3.538337 2.748802 19 H 4.878503 2.705152 2.436452 2.785237 3.278377 16 17 18 19 16 H 0.000000 17 H 1.748370 0.000000 18 H 4.298723 3.491006 0.000000 19 H 4.417703 4.298724 1.748370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084472 0.6919740 0.6156498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8808587175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987378451787E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109468 -0.000004746 0.000518803 2 6 0.000109462 0.000004245 0.000518822 3 6 0.000170440 -0.000028315 -0.000113012 4 6 0.000231692 0.000011143 -0.000809702 5 6 0.000231703 -0.000010431 -0.000809772 6 6 0.000170453 0.000028395 -0.000113078 7 6 0.000112168 -0.000077010 0.000929223 8 6 0.000112174 0.000076127 0.000929246 9 1 0.000013812 -0.000002448 -0.000010298 10 1 0.000013365 -0.000003636 -0.000116525 11 1 0.000013365 0.000003743 -0.000116532 12 1 0.000013814 0.000002455 -0.000010309 13 16 -0.000403611 -0.000000034 0.000140601 14 8 -0.001776652 0.000000261 -0.000194993 15 8 0.000805963 0.000000468 -0.001206307 16 1 0.000017895 -0.000045110 0.000114290 17 1 0.000018297 0.000055244 0.000117623 18 1 0.000018289 -0.000055358 0.000117582 19 1 0.000017903 0.000045007 0.000114337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776652 RMS 0.000406219 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009530557 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89701 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721362 -0.710748 -0.248185 2 6 0 0.721450 0.710887 -0.247533 3 6 0 1.919361 1.410613 -0.138471 4 6 0 3.121599 0.697386 -0.014754 5 6 0 3.121513 -0.697758 -0.015392 6 6 0 1.919186 -1.410723 -0.139761 7 6 0 -0.632779 -1.335469 -0.297422 8 6 0 -0.632614 1.335820 -0.296192 9 1 0 1.925731 2.498908 -0.135717 10 1 0 4.059713 1.241824 0.087544 11 1 0 4.059559 -1.242406 0.086410 12 1 0 1.925421 -2.499020 -0.138004 13 16 0 -1.725211 0.000038 0.149820 14 8 0 -1.917896 -0.000611 1.582246 15 8 0 -2.886232 0.000507 -0.711857 16 1 0 -0.715943 2.204313 0.386749 17 1 0 -0.857907 1.755544 -1.297181 18 1 0 -0.858123 -1.754242 -1.298798 19 1 0 -0.716218 -2.204580 0.384719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421635 0.000000 3 C 2.438732 1.391583 0.000000 4 C 2.792575 2.411449 1.403344 0.000000 5 C 2.411449 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438732 2.821336 2.430133 1.403344 7 C 1.492112 2.454383 3.752286 4.278757 3.818497 8 C 2.454383 1.492112 2.557938 3.818497 4.278756 9 H 3.430021 2.158660 1.088317 2.165690 3.415120 10 H 3.881990 3.396789 2.158861 1.089466 2.157034 11 H 3.396789 3.881990 3.416069 2.157034 1.089466 12 H 2.158660 3.430021 3.909638 3.415120 2.165690 13 S 2.578632 2.578632 3.918640 4.899484 4.899484 14 O 3.289446 3.289448 4.435872 5.332366 5.332364 15 O 3.706158 3.706157 5.040922 6.088154 6.088155 16 H 3.311581 2.167656 2.801900 4.142314 4.828023 17 H 3.110801 2.165049 3.028994 4.312863 4.847418 18 H 2.165049 3.110798 4.367732 4.847415 4.312863 19 H 2.167657 3.311582 4.504401 4.828025 4.142315 6 7 8 9 10 6 C 0.000000 7 C 2.557938 0.000000 8 C 3.752286 2.671289 0.000000 9 H 3.909638 4.612436 2.814899 0.000000 10 H 3.416069 5.367506 4.708930 2.486762 0.000000 11 H 2.158861 4.708930 5.367506 4.312770 2.484230 12 H 1.088317 2.814899 4.612436 4.997928 4.312770 13 S 3.918639 1.782417 1.782417 4.433425 5.917031 14 O 4.435868 2.639417 2.639418 4.896168 6.285666 15 O 5.040922 2.652289 2.652288 5.452424 7.101131 16 H 4.504398 3.606253 1.107986 2.708912 4.880861 17 H 4.367735 3.256464 1.108559 3.106482 5.134624 18 H 3.028996 1.108559 3.256463 5.214583 5.923130 19 H 2.801899 1.107986 3.606253 5.419737 5.897078 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 S 5.917030 4.433424 0.000000 14 O 6.285662 4.896161 1.445328 0.000000 15 O 7.101131 5.452425 1.445841 2.490097 0.000000 16 H 5.897075 5.419733 2.435895 2.781293 3.282354 17 H 5.923133 5.214588 2.434714 3.535358 2.745334 18 H 5.134625 3.106486 2.434714 3.535358 2.745336 19 H 4.880862 2.708909 2.435895 2.781292 3.282354 16 17 18 19 16 H 0.000000 17 H 1.748477 0.000000 18 H 4.304816 3.509786 0.000000 19 H 4.408893 4.304817 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098482 0.6908950 0.6146036 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8191957123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989443794773E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104234 -0.000005191 0.000494440 2 6 0.000104230 0.000004715 0.000494459 3 6 0.000157995 -0.000027664 -0.000109632 4 6 0.000210776 0.000011005 -0.000774156 5 6 0.000210784 -0.000010322 -0.000774217 6 6 0.000158006 0.000027743 -0.000109681 7 6 0.000106450 -0.000072903 0.000894365 8 6 0.000106456 0.000072057 0.000894392 9 1 0.000012781 -0.000002396 -0.000009966 10 1 0.000011113 -0.000003609 -0.000111243 11 1 0.000011112 0.000003711 -0.000111249 12 1 0.000012782 0.000002403 -0.000009975 13 16 -0.000376276 -0.000000034 0.000135083 14 8 -0.001694573 0.000000250 -0.000206167 15 8 0.000794739 0.000000446 -0.001144474 16 1 0.000017247 -0.000045021 0.000109158 17 1 0.000017449 0.000052452 0.000114850 18 1 0.000017441 -0.000052563 0.000114810 19 1 0.000017255 0.000044923 0.000109204 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694573 RMS 0.000388631 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010060772 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14130 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722507 -0.710675 -0.241764 2 6 0 0.722595 0.710808 -0.241112 3 6 0 1.921327 1.410505 -0.139919 4 6 0 3.124434 0.697408 -0.024819 5 6 0 3.124348 -0.697772 -0.025457 6 6 0 1.921152 -1.410613 -0.141210 7 6 0 -0.631278 -1.336324 -0.285732 8 6 0 -0.631113 1.336665 -0.284502 9 1 0 1.927653 2.498807 -0.137282 10 1 0 4.063272 1.241857 0.070523 11 1 0 4.063117 -1.242425 0.069388 12 1 0 1.927343 -2.498918 -0.139570 13 16 0 -1.726826 0.000038 0.150409 14 8 0 -1.934506 -0.000608 1.580771 15 8 0 -2.878855 0.000512 -0.723385 16 1 0 -0.713385 2.199764 0.405552 17 1 0 -0.855739 1.764960 -1.282116 18 1 0 -0.855956 -1.763672 -1.283740 19 1 0 -0.713659 -2.200049 0.403527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438636 1.391680 0.000000 4 C 2.792672 2.411596 1.403290 0.000000 5 C 2.411596 2.792672 2.430060 1.395180 0.000000 6 C 1.391680 2.438636 2.821118 2.430060 1.403290 7 C 1.492013 2.454733 3.752616 4.278962 3.818405 8 C 2.454733 1.492013 2.557597 3.818405 4.278962 9 H 3.429879 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396947 2.158855 1.089464 2.157070 11 H 3.396947 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429879 3.909428 3.415069 2.165634 13 S 2.580338 2.580338 3.922081 4.904259 4.904258 14 O 3.299325 3.299327 4.451905 5.353319 5.353317 15 O 3.702372 3.702371 5.036890 6.083843 6.083843 16 H 3.309299 2.167303 2.803957 4.143809 4.828009 17 H 3.114797 2.164732 3.023631 4.308392 4.846166 18 H 2.164731 3.114795 4.370014 4.846164 4.308392 19 H 2.167304 3.309301 4.502730 4.828011 4.143810 6 7 8 9 10 6 C 0.000000 7 C 2.557597 0.000000 8 C 3.752616 2.672990 0.000000 9 H 3.909428 4.612852 2.814166 0.000000 10 H 3.416008 5.367750 4.708745 2.486759 0.000000 11 H 2.158855 4.708745 5.367750 4.312741 2.484282 12 H 1.088324 2.814166 4.612852 4.997726 4.312741 13 S 3.922081 1.782220 1.782220 4.436421 5.922307 14 O 4.451901 2.639388 2.639389 4.910708 6.308558 15 O 5.036891 2.651466 2.651466 5.448625 7.096785 16 H 4.502728 3.603961 1.108099 2.712781 4.883265 17 H 4.370017 3.265138 1.108660 3.097814 5.128346 18 H 3.023632 1.108660 3.265137 5.218388 5.921659 19 H 2.803957 1.108099 3.603962 5.417402 5.897175 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 S 5.922307 4.436419 0.000000 14 O 6.308555 4.910703 1.445360 0.000000 15 O 7.096785 5.448627 1.445922 2.490167 0.000000 16 H 5.897173 5.417400 2.435355 2.777393 3.286407 17 H 5.921661 5.218392 2.434311 3.532292 2.741980 18 H 5.128347 3.097817 2.434311 3.532292 2.741981 19 H 4.883266 2.712779 2.435355 2.777392 3.286407 16 17 18 19 16 H 0.000000 17 H 1.748583 0.000000 18 H 4.310784 3.528632 0.000000 19 H 4.399813 4.310785 1.748583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111828 0.6898541 0.6135946 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7596473250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991419993805E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099115 -0.000005633 0.000470753 2 6 0.000099112 0.000005181 0.000470769 3 6 0.000146095 -0.000027031 -0.000106169 4 6 0.000191001 0.000010860 -0.000739356 5 6 0.000191007 -0.000010206 -0.000739406 6 6 0.000146103 0.000027108 -0.000106206 7 6 0.000100856 -0.000068871 0.000859754 8 6 0.000100862 0.000068059 0.000859784 9 1 0.000011797 -0.000002345 -0.000009629 10 1 0.000008994 -0.000003583 -0.000106085 11 1 0.000008993 0.000003680 -0.000106089 12 1 0.000011798 0.000002352 -0.000009637 13 16 -0.000350294 -0.000000035 0.000129601 14 8 -0.001614140 0.000000240 -0.000216123 15 8 0.000782221 0.000000424 -0.001084141 16 1 0.000016599 -0.000044879 0.000104039 17 1 0.000016642 0.000049659 0.000112048 18 1 0.000016635 -0.000049767 0.000112009 19 1 0.000016607 0.000044786 0.000104084 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614140 RMS 0.000371418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010631553 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38560 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723638 -0.710604 -0.235370 2 6 0 0.723726 0.710731 -0.234718 3 6 0 1.923223 1.410399 -0.141384 4 6 0 3.127133 0.697430 -0.034871 5 6 0 3.127047 -0.697785 -0.035509 6 6 0 1.923048 -1.410507 -0.142676 7 6 0 -0.629784 -1.337163 -0.273981 8 6 0 -0.629618 1.337492 -0.272751 9 1 0 1.929505 2.498709 -0.138863 10 1 0 4.066640 1.241890 0.053545 11 1 0 4.066486 -1.242442 0.052409 12 1 0 1.929195 -2.498819 -0.141152 13 16 0 -1.728381 0.000038 0.150999 14 8 0 -1.951059 -0.000606 1.579137 15 8 0 -2.871277 0.000516 -0.734834 16 1 0 -0.710818 2.195078 0.424444 17 1 0 -0.853612 1.774403 -1.266873 18 1 0 -0.853831 -1.773131 -1.268506 19 1 0 -0.711091 -2.195380 0.422424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421335 0.000000 3 C 2.438543 1.391776 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395215 0.000000 6 C 1.391776 2.438543 2.820906 2.429988 1.403236 7 C 1.491917 2.455076 3.752936 4.279155 3.818305 8 C 2.455076 1.491917 2.557259 3.818305 4.279155 9 H 3.429741 2.158693 1.088331 2.165579 3.415020 10 H 3.882186 3.397102 2.158849 1.089462 2.157106 11 H 3.397102 3.882186 3.415948 2.157106 1.089462 12 H 2.158693 3.429741 3.909223 3.415020 2.165579 13 S 2.581994 2.581994 3.925407 4.908862 4.908862 14 O 3.309160 3.309161 4.467795 5.374041 5.374040 15 O 3.698455 3.698454 5.032612 6.079191 6.079191 16 H 3.306964 2.166956 2.806075 4.145334 4.827983 17 H 3.118811 2.164426 3.018284 4.303956 4.844958 18 H 2.164426 3.118809 4.372333 4.844956 4.303956 19 H 2.166957 3.306965 4.501015 4.827985 4.145334 6 7 8 9 10 6 C 0.000000 7 C 2.557259 0.000000 8 C 3.752935 2.674656 0.000000 9 H 3.909223 4.613256 2.813443 0.000000 10 H 3.415948 5.367978 4.708551 2.486757 0.000000 11 H 2.158849 4.708551 5.367978 4.312712 2.484333 12 H 1.088331 2.813443 4.613256 4.997528 4.312712 13 S 3.925407 1.782030 1.782030 4.439314 5.927391 14 O 4.467792 2.639356 2.639357 4.925127 6.331187 15 O 5.032612 2.650672 2.650671 5.444598 7.092055 16 H 4.501013 3.601540 1.108209 2.716765 4.885718 17 H 4.372335 3.273802 1.108758 3.089137 5.122105 18 H 3.018285 1.108758 3.273801 5.222228 5.920237 19 H 2.806074 1.108209 3.601541 5.415004 5.897255 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 S 5.927391 4.439313 0.000000 14 O 6.331185 4.925123 1.445394 0.000000 15 O 7.092055 5.444600 1.445998 2.490233 0.000000 16 H 5.897253 5.415001 2.434833 2.773544 3.290533 17 H 5.920239 5.222231 2.433918 3.529139 2.738742 18 H 5.122105 3.089140 2.433918 3.529139 2.738744 19 H 4.885718 2.716763 2.434833 2.773543 3.290533 16 17 18 19 16 H 0.000000 17 H 1.748689 0.000000 18 H 4.316621 3.547535 0.000000 19 H 4.390459 4.316621 1.748689 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124527 0.6888514 0.6126224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7022137282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000215 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993308817853E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094115 -0.000006067 0.000447722 2 6 0.000094113 0.000005637 0.000447739 3 6 0.000134736 -0.000026417 -0.000102632 4 6 0.000172329 0.000010716 -0.000705289 5 6 0.000172333 -0.000010090 -0.000705332 6 6 0.000134743 0.000026493 -0.000102657 7 6 0.000095383 -0.000064919 0.000825404 8 6 0.000095389 0.000064141 0.000825437 9 1 0.000010859 -0.000002296 -0.000009287 10 1 0.000007004 -0.000003557 -0.000101049 11 1 0.000007004 0.000003650 -0.000101051 12 1 0.000010860 0.000002303 -0.000009293 13 16 -0.000325635 -0.000000034 0.000124160 14 8 -0.001535354 0.000000232 -0.000224889 15 8 0.000768469 0.000000402 -0.001025295 16 1 0.000015952 -0.000044685 0.000098937 17 1 0.000015873 0.000046867 0.000109216 18 1 0.000015867 -0.000046972 0.000109179 19 1 0.000015959 0.000044595 0.000098981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535354 RMS 0.000354572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011247469 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.62990 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724754 -0.710535 -0.229003 2 6 0 0.724842 0.710655 -0.228351 3 6 0 1.925049 1.410297 -0.142866 4 6 0 3.129697 0.697452 -0.044909 5 6 0 3.129610 -0.697798 -0.045548 6 6 0 1.924875 -1.410403 -0.144159 7 6 0 -0.628297 -1.337983 -0.262173 8 6 0 -0.628131 1.338301 -0.260942 9 1 0 1.931286 2.498614 -0.140459 10 1 0 4.069820 1.241922 0.036608 11 1 0 4.069665 -1.242459 0.035471 12 1 0 1.930977 -2.498723 -0.142749 13 16 0 -1.729878 0.000037 0.151588 14 8 0 -1.967553 -0.000604 1.577344 15 8 0 -2.863497 0.000521 -0.746202 16 1 0 -0.708243 2.190255 0.443419 17 1 0 -0.851526 1.783871 -1.251456 18 1 0 -0.851746 -1.782613 -1.253096 19 1 0 -0.708515 -2.190574 0.441404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421190 0.000000 3 C 2.438453 1.391870 0.000000 4 C 2.792860 2.411877 1.403182 0.000000 5 C 2.411877 2.792860 2.429918 1.395249 0.000000 6 C 1.391870 2.438453 2.820700 2.429918 1.403182 7 C 1.491824 2.455412 3.753246 4.279336 3.818197 8 C 2.455412 1.491824 2.556923 3.818197 4.279336 9 H 3.429605 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397252 2.158842 1.089460 2.157141 11 H 3.397252 3.882280 3.415889 2.157141 1.089460 12 H 2.158709 3.429605 3.909024 3.414972 2.165526 13 S 2.583599 2.583599 3.928617 4.913295 4.913294 14 O 3.318948 3.318949 4.483539 5.394529 5.394528 15 O 3.694407 3.694406 5.028087 6.074199 6.074199 16 H 3.304575 2.166616 2.808255 4.146892 4.827945 17 H 3.122840 2.164133 3.012955 4.299558 4.843794 18 H 2.164133 3.122838 4.374686 4.843792 4.299558 19 H 2.166616 3.304576 4.499256 4.827947 4.146892 6 7 8 9 10 6 C 0.000000 7 C 2.556923 0.000000 8 C 3.753246 2.676284 0.000000 9 H 3.909024 4.613649 2.812732 0.000000 10 H 3.415889 5.368191 4.708351 2.486755 0.000000 11 H 2.158842 4.708351 5.368191 4.312684 2.484381 12 H 1.088337 2.812732 4.613649 4.997337 4.312684 13 S 3.928616 1.781846 1.781846 4.442105 5.932284 14 O 4.483537 2.639320 2.639321 4.939422 6.353551 15 O 5.028087 2.649904 2.649904 5.440343 7.086942 16 H 4.499255 3.598988 1.108318 2.720866 4.888222 17 H 4.374688 3.282450 1.108853 3.080457 5.115903 18 H 3.012956 1.108853 3.282450 5.226101 5.918865 19 H 2.808254 1.108318 3.598988 5.412541 5.897319 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 S 5.932283 4.442104 0.000000 14 O 6.353549 4.939418 1.445431 0.000000 15 O 7.086942 5.440344 1.446070 2.490297 0.000000 16 H 5.897318 5.412539 2.434329 2.769749 3.294731 17 H 5.918866 5.226103 2.433535 3.525900 2.735625 18 H 5.115903 3.080459 2.433535 3.525900 2.735626 19 H 4.888222 2.720865 2.434329 2.769748 3.294731 16 17 18 19 16 H 0.000000 17 H 1.748794 0.000000 18 H 4.322318 3.566484 0.000000 19 H 4.380830 4.322319 1.748794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136595 0.6878867 0.6116871 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6468951357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995112002483E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089245 -0.000006508 0.000425330 2 6 0.000089244 0.000006102 0.000425347 3 6 0.000123895 -0.000025823 -0.000099033 4 6 0.000154736 0.000010559 -0.000671950 5 6 0.000154737 -0.000009963 -0.000671976 6 6 0.000123902 0.000025898 -0.000099041 7 6 0.000090030 -0.000061044 0.000791328 8 6 0.000090036 0.000060299 0.000791365 9 1 0.000009968 -0.000002249 -0.000008943 10 1 0.000005139 -0.000003532 -0.000096134 11 1 0.000005139 0.000003621 -0.000096132 12 1 0.000009968 0.000002256 -0.000008943 13 16 -0.000302275 -0.000000031 0.000118735 14 8 -0.001458217 0.000000217 -0.000232480 15 8 0.000753553 0.000000384 -0.000967905 16 1 0.000015306 -0.000044436 0.000093857 17 1 0.000015143 0.000044083 0.000106357 18 1 0.000015138 -0.000044181 0.000106320 19 1 0.000015312 0.000044348 0.000093897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458217 RMS 0.000338086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011913712 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87419 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725855 -0.710467 -0.222662 2 6 0 0.725943 0.710582 -0.222010 3 6 0 1.926805 1.410198 -0.144364 4 6 0 3.132125 0.697473 -0.054934 5 6 0 3.132039 -0.697810 -0.055573 6 6 0 1.926630 -1.410303 -0.145657 7 6 0 -0.626818 -1.338783 -0.250309 8 6 0 -0.626652 1.339090 -0.249077 9 1 0 1.932996 2.498521 -0.142069 10 1 0 4.072811 1.241953 0.019712 11 1 0 4.072657 -1.242475 0.018575 12 1 0 1.932687 -2.498629 -0.144360 13 16 0 -1.731315 0.000037 0.152176 14 8 0 -1.983985 -0.000602 1.575390 15 8 0 -2.855517 0.000525 -0.757485 16 1 0 -0.705661 2.185292 0.462472 17 1 0 -0.849480 1.793356 -1.235864 18 1 0 -0.849701 -1.792113 -1.237513 19 1 0 -0.705933 -2.185630 0.460462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421049 0.000000 3 C 2.438366 1.391963 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391963 2.438366 2.820501 2.429850 1.403129 7 C 1.491734 2.455740 3.753546 4.279505 3.818085 8 C 2.455740 1.491734 2.556592 3.818085 4.279505 9 H 3.429474 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397398 2.158835 1.089459 2.157175 11 H 3.397398 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429474 3.908831 3.414926 2.165474 13 S 2.585151 2.585151 3.931709 4.917557 4.917557 14 O 3.328684 3.328685 4.499132 5.414781 5.414780 15 O 3.690227 3.690226 5.023315 6.068869 6.068870 16 H 3.302132 2.166282 2.810499 4.148484 4.827898 17 H 3.126882 2.163853 3.007647 4.295199 4.842674 18 H 2.163853 3.126881 4.377072 4.842673 4.295199 19 H 2.166282 3.302132 4.497455 4.827899 4.148485 6 7 8 9 10 6 C 0.000000 7 C 2.556592 0.000000 8 C 3.753546 2.677874 0.000000 9 H 3.908831 4.614030 2.812033 0.000000 10 H 3.415831 5.368391 4.708146 2.486754 0.000000 11 H 2.158835 4.708146 5.368391 4.312656 2.484428 12 H 1.088344 2.812033 4.614029 4.997151 4.312656 13 S 3.931708 1.781670 1.781670 4.444793 5.936985 14 O 4.499130 2.639282 2.639282 4.953587 6.375646 15 O 5.023316 2.649165 2.649165 5.435861 7.081448 16 H 4.497453 3.596301 1.108424 2.725087 4.890780 17 H 4.377073 3.291078 1.108944 3.071778 5.109743 18 H 3.007648 1.108944 3.291077 5.230004 5.917542 19 H 2.810498 1.108424 3.596301 5.410015 5.897370 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 S 5.936984 4.444792 0.000000 14 O 6.375644 4.953584 1.445469 0.000000 15 O 7.081449 5.435861 1.446138 2.490357 0.000000 16 H 5.897369 5.410013 2.433843 2.766014 3.298997 17 H 5.917544 5.230007 2.433163 3.522575 2.732631 18 H 5.109743 3.071780 2.433163 3.522575 2.732632 19 H 4.890780 2.725085 2.433843 2.766013 3.298997 16 17 18 19 16 H 0.000000 17 H 1.748898 0.000000 18 H 4.327869 3.585470 0.000000 19 H 4.370923 4.327870 1.748898 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148049 0.6869598 0.6107885 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5936927070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996831247074E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084470 -0.000006876 0.000403549 2 6 0.000084470 0.000006491 0.000403555 3 6 0.000113631 -0.000025251 -0.000095356 4 6 0.000138145 0.000010458 -0.000639317 5 6 0.000138148 -0.000009889 -0.000639351 6 6 0.000113635 0.000025323 -0.000095363 7 6 0.000084811 -0.000057291 0.000757532 8 6 0.000084818 0.000056583 0.000757571 9 1 0.000009121 -0.000002203 -0.000008591 10 1 0.000003395 -0.000003508 -0.000091330 11 1 0.000003395 0.000003592 -0.000091333 12 1 0.000009122 0.000002210 -0.000008596 13 16 -0.000280169 -0.000000035 0.000113348 14 8 -0.001382725 0.000000218 -0.000238845 15 8 0.000737466 0.000000360 -0.000912017 16 1 0.000014660 -0.000044129 0.000088801 17 1 0.000014473 0.000041295 0.000103467 18 1 0.000014466 -0.000041397 0.000103432 19 1 0.000014667 0.000044049 0.000088846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382725 RMS 0.000321952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012630268 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11849 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726940 -0.710402 -0.216346 2 6 0 0.727028 0.710510 -0.215694 3 6 0 1.928490 1.410101 -0.145877 4 6 0 3.134419 0.697495 -0.064945 5 6 0 3.134332 -0.697823 -0.065585 6 6 0 1.928315 -1.410205 -0.147170 7 6 0 -0.625346 -1.339562 -0.238389 8 6 0 -0.625181 1.339858 -0.237158 9 1 0 1.934635 2.498432 -0.143693 10 1 0 4.075616 1.241983 0.002858 11 1 0 4.075462 -1.242490 0.001719 12 1 0 1.934325 -2.498538 -0.145984 13 16 0 -1.732694 0.000037 0.152764 14 8 0 -2.000352 -0.000600 1.573276 15 8 0 -2.847338 0.000530 -0.768683 16 1 0 -0.703074 2.180190 0.481597 17 1 0 -0.847473 1.802855 -1.220100 18 1 0 -0.847695 -1.801627 -1.221757 19 1 0 -0.703344 -2.180545 0.479592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392054 2.438282 2.820307 2.429784 1.403076 7 C 1.491646 2.456060 3.753836 4.279663 3.817967 8 C 2.456060 1.491646 2.556266 3.817967 4.279663 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397539 2.158828 1.089457 2.157208 11 H 3.397539 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908644 3.414882 2.165423 13 S 2.586651 2.586651 3.934683 4.921649 4.921649 14 O 3.338365 3.338366 4.514572 5.434793 5.434792 15 O 3.685914 3.685914 5.018298 6.063202 6.063203 16 H 3.299634 2.165956 2.812808 4.150114 4.827842 17 H 3.130935 2.163585 3.002362 4.290881 4.841597 18 H 2.163585 3.130934 4.379488 4.841596 4.290881 19 H 2.165956 3.299635 4.495610 4.827842 4.150114 6 7 8 9 10 6 C 0.000000 7 C 2.556266 0.000000 8 C 3.753836 2.679421 0.000000 9 H 3.908644 4.614398 2.811349 0.000000 10 H 3.415774 5.368577 4.707937 2.486753 0.000000 11 H 2.158828 4.707937 5.368577 4.312630 2.484473 12 H 1.088350 2.811349 4.614398 4.996971 4.312630 13 S 3.934683 1.781501 1.781501 4.447377 5.941495 14 O 4.514570 2.639241 2.639241 4.967621 6.397469 15 O 5.018298 2.648454 2.648453 5.431150 7.075576 16 H 4.495609 3.593477 1.108528 2.729427 4.893394 17 H 4.379490 3.299679 1.109033 3.063103 5.103627 18 H 3.002362 1.109033 3.299678 5.233936 5.916269 19 H 2.812808 1.108528 3.593478 5.407425 5.897409 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 S 5.941495 4.447376 0.000000 14 O 6.397468 4.967618 1.445508 0.000000 15 O 7.075576 5.431151 1.446201 2.490414 0.000000 16 H 5.897408 5.407424 2.433375 2.762343 3.303330 17 H 5.916270 5.233938 2.432801 3.519165 2.729764 18 H 5.103627 3.063105 2.432801 3.519165 2.729765 19 H 4.893394 2.729426 2.433375 2.762342 3.303330 16 17 18 19 16 H 0.000000 17 H 1.749001 0.000000 18 H 4.333266 3.604482 0.000000 19 H 4.360736 4.333267 1.749001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158905 0.6860708 0.6099265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5426056420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000196 0.000000 0.000372 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998468211252E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079865 -0.000007307 0.000382380 2 6 0.000079864 0.000006942 0.000382393 3 6 0.000103817 -0.000024697 -0.000091641 4 6 0.000122600 0.000010295 -0.000607380 5 6 0.000122601 -0.000009753 -0.000607408 6 6 0.000103821 0.000024768 -0.000091645 7 6 0.000079709 -0.000053613 0.000724024 8 6 0.000079715 0.000052933 0.000724057 9 1 0.000008320 -0.000002160 -0.000008239 10 1 0.000001766 -0.000003484 -0.000086646 11 1 0.000001766 0.000003564 -0.000086646 12 1 0.000008320 0.000002166 -0.000008241 13 16 -0.000259225 -0.000000033 0.000108011 14 8 -0.001308873 0.000000211 -0.000244096 15 8 0.000720271 0.000000338 -0.000857578 16 1 0.000014017 -0.000043768 0.000083775 17 1 0.000013813 0.000038533 0.000100547 18 1 0.000013808 -0.000038628 0.000100516 19 1 0.000014024 0.000043692 0.000083816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308873 RMS 0.000306160 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013409717 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36278 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728008 -0.710338 -0.210054 2 6 0 0.728096 0.710441 -0.209402 3 6 0 1.930102 1.410008 -0.147405 4 6 0 3.136577 0.697516 -0.074942 5 6 0 3.136491 -0.697835 -0.075582 6 6 0 1.929928 -1.410111 -0.148698 7 6 0 -0.623883 -1.340320 -0.226418 8 6 0 -0.623717 1.340605 -0.225186 9 1 0 1.936201 2.498346 -0.145329 10 1 0 4.078235 1.242012 -0.013957 11 1 0 4.078081 -1.242503 -0.015095 12 1 0 1.935892 -2.498451 -0.147621 13 16 0 -1.734013 0.000037 0.153351 14 8 0 -2.016650 -0.000597 1.571000 15 8 0 -2.838962 0.000534 -0.779794 16 1 0 -0.700482 2.174947 0.500787 17 1 0 -0.845503 1.812361 -1.204165 18 1 0 -0.845727 -1.811149 -1.205830 19 1 0 -0.700752 -2.175320 0.498787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438201 1.392142 0.000000 4 C 2.793120 2.412267 1.403024 0.000000 5 C 2.412267 2.793120 2.429720 1.395352 0.000000 6 C 1.392142 2.438201 2.820120 2.429720 1.403024 7 C 1.491561 2.456370 3.754117 4.279811 3.817846 8 C 2.456370 1.491561 2.555946 3.817846 4.279811 9 H 3.429223 2.158756 1.088356 2.165374 3.414840 10 H 3.882544 3.397676 2.158820 1.089455 2.157241 11 H 3.397676 3.882544 3.415719 2.157241 1.089455 12 H 2.158756 3.429223 3.908463 3.414840 2.165374 13 S 2.588096 2.588096 3.937539 4.925570 4.925570 14 O 3.347989 3.347989 4.529854 5.454561 5.454561 15 O 3.681469 3.681469 5.013034 6.057199 6.057200 16 H 3.297082 2.165637 2.815184 4.151782 4.827779 17 H 3.134997 2.163330 2.997101 4.286606 4.840565 18 H 2.163330 3.134996 4.381934 4.840564 4.286606 19 H 2.165637 3.297083 4.493723 4.827779 4.151782 6 7 8 9 10 6 C 0.000000 7 C 2.555946 0.000000 8 C 3.754117 2.680925 0.000000 9 H 3.908463 4.614755 2.810680 0.000000 10 H 3.415719 5.368751 4.707727 2.486753 0.000000 11 H 2.158820 4.707727 5.368751 4.312605 2.484516 12 H 1.088356 2.810680 4.614755 4.996797 4.312605 13 S 3.937539 1.781339 1.781339 4.449857 5.945815 14 O 4.529853 2.639198 2.639198 4.981519 6.419017 15 O 5.013034 2.647770 2.647770 5.426213 7.069327 16 H 4.493722 3.590515 1.108629 2.733890 4.896066 17 H 4.381935 3.308248 1.109118 3.054438 5.097557 18 H 2.997102 1.109118 3.308247 5.237894 5.915045 19 H 2.815184 1.108629 3.590515 5.404772 5.897438 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 S 5.945815 4.449857 0.000000 14 O 6.419016 4.981517 1.445550 0.000000 15 O 7.069327 5.426214 1.446261 2.490468 0.000000 16 H 5.897438 5.404771 2.432927 2.758740 3.307726 17 H 5.915046 5.237895 2.432451 3.515671 2.727028 18 H 5.097557 3.054439 2.432451 3.515671 2.727029 19 H 4.896066 2.733889 2.432927 2.758740 3.307726 16 17 18 19 16 H 0.000000 17 H 1.749103 0.000000 18 H 4.338502 3.623511 0.000000 19 H 4.350268 4.338503 1.749103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169179 0.6852194 0.6091008 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4936327366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100002451243 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075384 -0.000007701 0.000361789 2 6 0.000075384 0.000007357 0.000361800 3 6 0.000094538 -0.000024167 -0.000087862 4 6 0.000108013 0.000010157 -0.000576122 5 6 0.000108013 -0.000009642 -0.000576145 6 6 0.000094541 0.000024235 -0.000087861 7 6 0.000074730 -0.000050046 0.000690800 8 6 0.000074736 0.000049399 0.000690833 9 1 0.000007560 -0.000002118 -0.000007886 10 1 0.000000250 -0.000003460 -0.000082079 11 1 0.000000250 0.000003536 -0.000082078 12 1 0.000007561 0.000002125 -0.000007887 13 16 -0.000239490 -0.000000032 0.000102752 14 8 -0.001236635 0.000000205 -0.000248262 15 8 0.000702040 0.000000317 -0.000804565 16 1 0.000013378 -0.000043350 0.000078780 17 1 0.000013184 0.000035780 0.000097601 18 1 0.000013179 -0.000035872 0.000097571 19 1 0.000013383 0.000043278 0.000078821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236635 RMS 0.000290702 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014254679 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60708 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729058 -0.710276 -0.203786 2 6 0 0.729146 0.710373 -0.203133 3 6 0 1.931643 1.409919 -0.148946 4 6 0 3.138602 0.697537 -0.084925 5 6 0 3.138515 -0.697848 -0.085565 6 6 0 1.931468 -1.410021 -0.150239 7 6 0 -0.622429 -1.341054 -0.214395 8 6 0 -0.622263 1.341327 -0.213163 9 1 0 1.937696 2.498262 -0.146977 10 1 0 4.080668 1.242040 -0.030731 11 1 0 4.080514 -1.242516 -0.031871 12 1 0 1.937386 -2.498366 -0.149269 13 16 0 -1.735273 0.000037 0.153936 14 8 0 -2.032876 -0.000595 1.568563 15 8 0 -2.830389 0.000539 -0.790814 16 1 0 -0.697888 2.169564 0.520037 17 1 0 -0.843571 1.821871 -1.188060 18 1 0 -0.843796 -1.820674 -1.189734 19 1 0 -0.698157 -2.169954 0.518042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412388 1.402974 0.000000 5 C 2.412388 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819940 2.429658 1.402974 7 C 1.491479 2.456671 3.754386 4.279949 3.817723 8 C 2.456671 1.491479 2.555633 3.817723 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415665 2.157272 1.089454 12 H 2.158771 3.429104 3.908289 3.414800 2.165326 13 S 2.589486 2.589486 3.940276 4.929322 4.929322 14 O 3.357551 3.357551 4.544975 5.474084 5.474083 15 O 3.676890 3.676890 5.007523 6.050862 6.050862 16 H 3.294476 2.165326 2.817628 4.153491 4.827710 17 H 3.139065 2.163088 2.991868 4.282375 4.839575 18 H 2.163088 3.139065 4.384408 4.839575 4.282375 19 H 2.165326 3.294476 4.491794 4.827711 4.153491 6 7 8 9 10 6 C 0.000000 7 C 2.555633 0.000000 8 C 3.754386 2.682382 0.000000 9 H 3.908289 4.615098 2.810029 0.000000 10 H 3.415665 5.368913 4.707515 2.486753 0.000000 11 H 2.158812 4.707515 5.368913 4.312580 2.484557 12 H 1.088362 2.810029 4.615098 4.996629 4.312580 13 S 3.940276 1.781184 1.781184 4.452233 5.949945 14 O 4.544974 2.639154 2.639154 4.995278 6.440288 15 O 5.007524 2.647115 2.647115 5.421049 7.062702 16 H 4.491793 3.587411 1.108727 2.738476 4.898800 17 H 4.384409 3.316779 1.109200 3.045785 5.091537 18 H 2.991869 1.109200 3.316779 5.241875 5.913870 19 H 2.817628 1.108727 3.587411 5.402057 5.897459 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 S 5.949945 4.452233 0.000000 14 O 6.440287 4.995277 1.445592 0.000000 15 O 7.062702 5.421050 1.446316 2.490519 0.000000 16 H 5.897459 5.402056 2.432498 2.755212 3.312183 17 H 5.913871 5.241876 2.432112 3.512094 2.724426 18 H 5.091537 3.045786 2.432112 3.512094 2.724427 19 H 4.898800 2.738475 2.432498 2.755211 3.312183 16 17 18 19 16 H 0.000000 17 H 1.749203 0.000000 18 H 4.343570 3.642545 0.000000 19 H 4.339518 4.343570 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178887 0.6844055 0.6083116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4467755302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100150172320 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071032 -0.000008078 0.000341770 2 6 0.000071032 0.000007753 0.000341782 3 6 0.000085760 -0.000023657 -0.000084057 4 6 0.000094370 0.000010025 -0.000545536 5 6 0.000094370 -0.000009536 -0.000545555 6 6 0.000085763 0.000023723 -0.000084051 7 6 0.000069878 -0.000046596 0.000657868 8 6 0.000069883 0.000045980 0.000657902 9 1 0.000006844 -0.000002077 -0.000007530 10 1 -0.000001161 -0.000003439 -0.000077610 11 1 -0.000001161 0.000003511 -0.000077609 12 1 0.000006844 0.000002084 -0.000007530 13 16 -0.000220840 -0.000000031 0.000097554 14 8 -0.001166012 0.000000198 -0.000251292 15 8 0.000682741 0.000000297 -0.000753011 16 1 0.000012740 -0.000042875 0.000073821 17 1 0.000012588 0.000033045 0.000094625 18 1 0.000012583 -0.000033134 0.000094597 19 1 0.000012745 0.000042807 0.000073861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166012 RMS 0.000275570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015170134 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85138 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730090 -0.710217 -0.197540 2 6 0 0.730178 0.710308 -0.196888 3 6 0 1.933110 1.409833 -0.150499 4 6 0 3.140492 0.697558 -0.094894 5 6 0 3.140405 -0.697859 -0.095534 6 6 0 1.932936 -1.409933 -0.151793 7 6 0 -0.620983 -1.341764 -0.202324 8 6 0 -0.620817 1.342026 -0.201091 9 1 0 1.939117 2.498182 -0.148636 10 1 0 4.082918 1.242067 -0.047467 11 1 0 4.082764 -1.242528 -0.048606 12 1 0 1.938808 -2.498285 -0.150929 13 16 0 -1.736474 0.000036 0.154519 14 8 0 -2.049029 -0.000593 1.565963 15 8 0 -2.821620 0.000543 -0.801741 16 1 0 -0.695291 2.164038 0.539339 17 1 0 -0.841675 1.831378 -1.171789 18 1 0 -0.841902 -1.830196 -1.173472 19 1 0 -0.695560 -2.164447 0.537350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793278 2.412504 1.402924 0.000000 5 C 2.412504 2.793278 2.429598 1.395418 0.000000 6 C 1.392312 2.438049 2.819767 2.429598 1.402924 7 C 1.491400 2.456963 3.754646 4.280078 3.817598 8 C 2.456963 1.491400 2.555328 3.817598 4.280078 9 H 3.428989 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428989 3.908122 3.414761 2.165280 13 S 2.590820 2.590820 3.942894 4.932904 4.932904 14 O 3.367048 3.367048 4.559931 5.493358 5.493357 15 O 3.672178 3.672177 5.001767 6.044191 6.044191 16 H 3.291815 2.165023 2.820142 4.155243 4.827638 17 H 3.143138 2.162858 2.986665 4.278190 4.838629 18 H 2.162858 3.143138 4.386907 4.838629 4.278189 19 H 2.165023 3.291816 4.489824 4.827639 4.155243 6 7 8 9 10 6 C 0.000000 7 C 2.555328 0.000000 8 C 3.754646 2.683791 0.000000 9 H 3.908122 4.615429 2.809397 0.000000 10 H 3.415613 5.369064 4.707304 2.486754 0.000000 11 H 2.158804 4.707304 5.369064 4.312557 2.484596 12 H 1.088368 2.809397 4.615429 4.996468 4.312557 13 S 3.942894 1.781035 1.781035 4.454504 5.953887 14 O 4.559931 2.639108 2.639109 5.008895 6.461279 15 O 5.001768 2.646487 2.646487 5.415660 7.055704 16 H 4.489824 3.584165 1.108822 2.743186 4.901597 17 H 4.386908 3.325267 1.109279 3.037150 5.085569 18 H 2.986666 1.109279 3.325267 5.245876 5.912744 19 H 2.820141 1.108822 3.584165 5.399279 5.897474 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 S 5.953887 4.454504 0.000000 14 O 6.461279 5.008894 1.445636 0.000000 15 O 7.055704 5.415660 1.446367 2.490567 0.000000 16 H 5.897473 5.399278 2.432088 2.751761 3.316698 17 H 5.912744 5.245877 2.431784 3.508434 2.721962 18 H 5.085569 3.037150 2.431784 3.508434 2.721962 19 H 4.901597 2.743186 2.432088 2.751761 3.316698 16 17 18 19 16 H 0.000000 17 H 1.749300 0.000000 18 H 4.348463 3.661575 0.000000 19 H 4.328486 4.348463 1.749300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188043 0.6836290 0.6075585 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4020322302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100290136846 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066824 -0.000008449 0.000322294 2 6 0.000066824 0.000008143 0.000322306 3 6 0.000077463 -0.000023168 -0.000080218 4 6 0.000081644 0.000009889 -0.000515598 5 6 0.000081644 -0.000009426 -0.000515615 6 6 0.000077465 0.000023232 -0.000080208 7 6 0.000065147 -0.000043262 0.000625231 8 6 0.000065152 0.000042678 0.000625264 9 1 0.000006168 -0.000002038 -0.000007171 10 1 -0.000002468 -0.000003418 -0.000073245 11 1 -0.000002468 0.000003486 -0.000073242 12 1 0.000006169 0.000002044 -0.000007170 13 16 -0.000203287 -0.000000029 0.000092428 14 8 -0.001096977 0.000000192 -0.000253247 15 8 0.000662449 0.000000277 -0.000702864 16 1 0.000012105 -0.000042341 0.000068901 17 1 0.000012020 0.000030331 0.000091620 18 1 0.000012016 -0.000030417 0.000091594 19 1 0.000012111 0.000042277 0.000068940 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096977 RMS 0.000260751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016168776 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09567 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731104 -0.710160 -0.191315 2 6 0 0.731192 0.710245 -0.190663 3 6 0 1.934505 1.409750 -0.152064 4 6 0 3.142248 0.697578 -0.104848 5 6 0 3.142161 -0.697871 -0.105488 6 6 0 1.934330 -1.409850 -0.153359 7 6 0 -0.619546 -1.342449 -0.190205 8 6 0 -0.619380 1.342700 -0.188972 9 1 0 1.940466 2.498106 -0.150305 10 1 0 4.084984 1.242093 -0.064163 11 1 0 4.084830 -1.242539 -0.065303 12 1 0 1.940156 -2.498207 -0.152598 13 16 0 -1.737617 0.000036 0.155101 14 8 0 -2.065104 -0.000590 1.563201 15 8 0 -2.812658 0.000548 -0.812575 16 1 0 -0.692695 2.158371 0.558689 17 1 0 -0.839815 1.840878 -1.155353 18 1 0 -0.840043 -1.839712 -1.157044 19 1 0 -0.692962 -2.158798 0.556706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429541 1.395449 0.000000 6 C 1.392393 2.437977 2.819600 2.429541 1.402876 7 C 1.491324 2.457244 3.754894 4.280197 3.817473 8 C 2.457244 1.491324 2.555031 3.817473 4.280197 9 H 3.428878 2.158800 1.088373 2.165236 3.414725 10 H 3.882779 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882779 3.415563 2.157332 1.089451 12 H 2.158800 3.428878 3.907961 3.414725 2.165236 13 S 2.592097 2.592097 3.945392 4.936316 4.936316 14 O 3.376477 3.376477 4.574720 5.512380 5.512380 15 O 3.667332 3.667331 4.995766 6.037187 6.037187 16 H 3.289101 2.164729 2.822726 4.157040 4.827564 17 H 3.147213 2.162642 2.981494 4.274052 4.837726 18 H 2.162642 3.147213 4.389430 4.837726 4.274052 19 H 2.164729 3.289101 4.487814 4.827564 4.157040 6 7 8 9 10 6 C 0.000000 7 C 2.555031 0.000000 8 C 3.754894 2.685149 0.000000 9 H 3.907961 4.615746 2.808784 0.000000 10 H 3.415563 5.369204 4.707095 2.486755 0.000000 11 H 2.158796 4.707095 5.369204 4.312534 2.484633 12 H 1.088373 2.808784 4.615746 4.996313 4.312534 13 S 3.945392 1.780894 1.780894 4.456671 5.957639 14 O 4.574720 2.639063 2.639063 5.022367 6.481987 15 O 4.995766 2.645888 2.645888 5.410045 7.048335 16 H 4.487814 3.580773 1.108915 2.748022 4.904460 17 H 4.389431 3.333706 1.109354 3.028536 5.079654 18 H 2.981494 1.109354 3.333706 5.249896 5.911666 19 H 2.822726 1.108915 3.580773 5.396440 5.897484 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 S 5.957639 4.456671 0.000000 14 O 6.481987 5.022366 1.445681 0.000000 15 O 7.048335 5.410045 1.446413 2.490613 0.000000 16 H 5.897483 5.396439 2.431698 2.748393 3.321267 17 H 5.911667 5.249897 2.431468 3.504693 2.719637 18 H 5.079654 3.028537 2.431468 3.504693 2.719637 19 H 4.904460 2.748022 2.431698 2.748393 3.321267 16 17 18 19 16 H 0.000000 17 H 1.749396 0.000000 18 H 4.353173 3.680590 0.000000 19 H 4.317170 4.353174 1.749396 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196662 0.6828898 0.6068415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3594019896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100422492258 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062758 -0.000008810 0.000303337 2 6 0.000062759 0.000008522 0.000303350 3 6 0.000069639 -0.000022701 -0.000076351 4 6 0.000069804 0.000009752 -0.000486287 5 6 0.000069803 -0.000009315 -0.000486302 6 6 0.000069642 0.000022763 -0.000076338 7 6 0.000060535 -0.000040053 0.000592887 8 6 0.000060539 0.000039500 0.000592918 9 1 0.000005533 -0.000002001 -0.000006811 10 1 -0.000003677 -0.000003398 -0.000068979 11 1 -0.000003677 0.000003462 -0.000068976 12 1 0.000005534 0.000002007 -0.000006811 13 16 -0.000186797 -0.000000028 0.000087377 14 8 -0.001029507 0.000000186 -0.000254145 15 8 0.000641199 0.000000257 -0.000654102 16 1 0.000011474 -0.000041749 0.000064022 17 1 0.000011481 0.000027640 0.000088587 18 1 0.000011478 -0.000027724 0.000088562 19 1 0.000011479 0.000041690 0.000064061 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029507 RMS 0.000246237 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017262632 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.33997 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732099 -0.710105 -0.185112 2 6 0 0.732187 0.710184 -0.184460 3 6 0 1.935825 1.409672 -0.153641 4 6 0 3.143870 0.697598 -0.114788 5 6 0 3.143784 -0.697882 -0.115428 6 6 0 1.935650 -1.409769 -0.154935 7 6 0 -0.618119 -1.343107 -0.178042 8 6 0 -0.617953 1.343347 -0.176808 9 1 0 1.941741 2.498033 -0.151983 10 1 0 4.086868 1.242118 -0.080822 11 1 0 4.086714 -1.242549 -0.081963 12 1 0 1.941432 -2.498132 -0.154276 13 16 0 -1.738700 0.000036 0.155681 14 8 0 -2.081099 -0.000588 1.560277 15 8 0 -2.803503 0.000552 -0.823312 16 1 0 -0.690099 2.152563 0.578079 17 1 0 -0.837989 1.850365 -1.138754 18 1 0 -0.838218 -1.849214 -1.140454 19 1 0 -0.690366 -2.153008 0.576101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412722 1.402830 0.000000 5 C 2.412722 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819441 2.429487 1.402830 7 C 1.491251 2.457514 3.755132 4.280308 3.817348 8 C 2.457514 1.491251 2.554744 3.817348 4.280308 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882850 3.398173 2.158788 1.089450 2.157361 11 H 3.398173 3.882850 3.415515 2.157361 1.089450 12 H 2.158814 3.428772 3.907808 3.414690 2.165193 13 S 2.593316 2.593316 3.947770 4.939558 4.939558 14 O 3.385835 3.385835 4.589338 5.531148 5.531148 15 O 3.662352 3.662351 4.989520 6.029853 6.029853 16 H 3.286332 2.164444 2.825381 4.158883 4.827488 17 H 3.151288 2.162439 2.976357 4.269962 4.836866 18 H 2.162439 3.151288 4.391975 4.836865 4.269962 19 H 2.164444 3.286332 4.485765 4.827489 4.158883 6 7 8 9 10 6 C 0.000000 7 C 2.554744 0.000000 8 C 3.755132 2.686454 0.000000 9 H 3.907808 4.616050 2.808193 0.000000 10 H 3.415515 5.369334 4.706889 2.486756 0.000000 11 H 2.158788 4.706889 5.369334 4.312513 2.484668 12 H 1.088378 2.808193 4.616050 4.996165 4.312513 13 S 3.947770 1.780760 1.780760 4.458732 5.961204 14 O 4.589337 2.639018 2.639019 5.035690 6.502410 15 O 4.989520 2.645316 2.645316 5.404206 7.040596 16 H 4.485764 3.577235 1.109004 2.752985 4.907390 17 H 4.391976 3.342091 1.109425 3.019949 5.073796 18 H 2.976357 1.109425 3.342091 5.253932 5.910637 19 H 2.825381 1.109004 3.577235 5.393539 5.897491 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 S 5.961203 4.458732 0.000000 14 O 6.502410 5.035690 1.445727 0.000000 15 O 7.040596 5.404206 1.446455 2.490656 0.000000 16 H 5.897490 5.393539 2.431328 2.745114 3.325887 17 H 5.910637 5.253932 2.431164 3.500874 2.717454 18 H 5.073796 3.019949 2.431164 3.500874 2.717455 19 H 4.907390 2.752984 2.431328 2.745113 3.325887 16 17 18 19 16 H 0.000000 17 H 1.749489 0.000000 18 H 4.357696 3.699579 0.000000 19 H 4.305571 4.357696 1.749489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204760 0.6821879 0.6061606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3188839208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547380718 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058847 -0.000009184 0.000284877 2 6 0.000058848 0.000008913 0.000284892 3 6 0.000062259 -0.000022258 -0.000072464 4 6 0.000058832 0.000009595 -0.000457582 5 6 0.000058831 -0.000009183 -0.000457589 6 6 0.000062261 0.000022317 -0.000072444 7 6 0.000056038 -0.000036965 0.000560833 8 6 0.000056042 0.000036443 0.000560865 9 1 0.000004938 -0.000001966 -0.000006453 10 1 -0.000004789 -0.000003378 -0.000064812 11 1 -0.000004789 0.000003439 -0.000064807 12 1 0.000004938 0.000001971 -0.000006449 13 16 -0.000171336 -0.000000027 0.000082401 14 8 -0.000963577 0.000000176 -0.000254013 15 8 0.000619024 0.000000241 -0.000606692 16 1 0.000010848 -0.000041099 0.000059187 17 1 0.000010969 0.000024978 0.000085525 18 1 0.000010966 -0.000025056 0.000085502 19 1 0.000010852 0.000041043 0.000059224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963577 RMS 0.000232015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018473150 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58426 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733075 -0.710053 -0.178928 2 6 0 0.733163 0.710126 -0.178276 3 6 0 1.937071 1.409596 -0.155227 4 6 0 3.145359 0.697618 -0.124713 5 6 0 3.145273 -0.697892 -0.125353 6 6 0 1.936897 -1.409693 -0.156521 7 6 0 -0.616701 -1.343738 -0.165836 8 6 0 -0.616535 1.343966 -0.164601 9 1 0 1.942943 2.497963 -0.153669 10 1 0 4.088570 1.242143 -0.097445 11 1 0 4.088417 -1.242559 -0.098585 12 1 0 1.942634 -2.498061 -0.155963 13 16 0 -1.739724 0.000036 0.156258 14 8 0 -2.097010 -0.000586 1.557189 15 8 0 -2.794157 0.000556 -0.833951 16 1 0 -0.687506 2.146612 0.597504 17 1 0 -0.836197 1.859834 -1.121995 18 1 0 -0.836427 -1.858698 -1.123704 19 1 0 -0.687772 -2.147075 0.595531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402785 0.000000 5 C 2.412823 2.793491 2.429434 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429434 1.402785 7 C 1.491182 2.457773 3.755359 4.280412 3.817225 8 C 2.457773 1.491182 2.554467 3.817225 4.280412 9 H 3.428671 2.158827 1.088383 2.165152 3.414658 10 H 3.882919 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907661 3.414658 2.165152 13 S 2.594477 2.594477 3.950027 4.942631 4.942631 14 O 3.395118 3.395119 4.603781 5.549659 5.549659 15 O 3.657238 3.657237 4.983029 6.022190 6.022190 16 H 3.283509 2.164169 2.828110 4.160774 4.827414 17 H 3.155362 2.162249 2.971257 4.265924 4.836047 18 H 2.162249 3.155361 4.394541 4.836047 4.265923 19 H 2.164169 3.283510 4.483677 4.827414 4.160774 6 7 8 9 10 6 C 0.000000 7 C 2.554467 0.000000 8 C 3.755359 2.687705 0.000000 9 H 3.907661 4.616340 2.807625 0.000000 10 H 3.415468 5.369454 4.706686 2.486757 0.000000 11 H 2.158779 4.706686 5.369454 4.312492 2.484701 12 H 1.088383 2.807625 4.616340 4.996024 4.312492 13 S 3.950026 1.780633 1.780633 4.460688 5.964580 14 O 4.603780 2.638975 2.638975 5.048862 6.522545 15 O 4.983030 2.644772 2.644772 5.398142 7.032490 16 H 4.483676 3.573548 1.109091 2.758074 4.910390 17 H 4.394541 3.350417 1.109493 3.011392 5.067995 18 H 2.971257 1.109493 3.350416 5.257980 5.909655 19 H 2.828109 1.109091 3.573548 5.390579 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 S 5.964580 4.460687 0.000000 14 O 6.522545 5.048861 1.445773 0.000000 15 O 7.032490 5.398143 1.446493 2.490696 0.000000 16 H 5.897496 5.390579 2.430977 2.741926 3.330555 17 H 5.909655 5.257981 2.430873 3.496976 2.715418 18 H 5.067995 3.011392 2.430873 3.496976 2.715418 19 H 4.910390 2.758074 2.430977 2.741926 3.330555 16 17 18 19 16 H 0.000000 17 H 1.749579 0.000000 18 H 4.362023 3.718533 0.000000 19 H 4.293688 4.362023 1.749579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212349 0.6815230 0.6055155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2804773509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100664938850 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055055 -0.000009489 0.000266895 2 6 0.000055056 0.000009238 0.000266903 3 6 0.000055388 -0.000021839 -0.000068547 4 6 0.000048662 0.000009493 -0.000429454 5 6 0.000048661 -0.000009105 -0.000429477 6 6 0.000055392 0.000021895 -0.000068537 7 6 0.000051664 -0.000034023 0.000529066 8 6 0.000051668 0.000033532 0.000529094 9 1 0.000004382 -0.000001932 -0.000006089 10 1 -0.000005810 -0.000003360 -0.000060732 11 1 -0.000005810 0.000003416 -0.000060734 12 1 0.000004382 0.000001937 -0.000006093 13 16 -0.000156877 -0.000000027 0.000077512 14 8 -0.000899161 0.000000179 -0.000252842 15 8 0.000595934 0.000000216 -0.000560640 16 1 0.000010224 -0.000040387 0.000054396 17 1 0.000010481 0.000022337 0.000082429 18 1 0.000010477 -0.000022418 0.000082411 19 1 0.000010231 0.000040338 0.000054438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899161 RMS 0.000218075 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019799329 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82856 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734030 -0.710003 -0.172763 2 6 0 0.734118 0.710071 -0.172111 3 6 0 1.938243 1.409525 -0.156823 4 6 0 3.146715 0.697637 -0.134624 5 6 0 3.146628 -0.697902 -0.135264 6 6 0 1.938068 -1.409620 -0.158117 7 6 0 -0.615294 -1.344341 -0.153589 8 6 0 -0.615127 1.344557 -0.152354 9 1 0 1.944071 2.497896 -0.155363 10 1 0 4.090092 1.242166 -0.114030 11 1 0 4.089938 -1.242567 -0.115171 12 1 0 1.943762 -2.497993 -0.157657 13 16 0 -1.740690 0.000036 0.156833 14 8 0 -2.112836 -0.000583 1.553938 15 8 0 -2.784622 0.000560 -0.844490 16 1 0 -0.684917 2.140521 0.616955 17 1 0 -0.834437 1.869279 -1.105080 18 1 0 -0.834668 -1.868160 -1.106796 19 1 0 -0.685182 -2.141002 0.614989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819146 2.429385 1.402741 7 C 1.491116 2.458020 3.755574 4.280507 3.817103 8 C 2.458020 1.491116 2.554200 3.817103 4.280507 9 H 3.428574 2.158839 1.088388 2.165114 3.414627 10 H 3.882984 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882984 3.415424 2.157414 1.089448 12 H 2.158839 3.428574 3.907522 3.414627 2.165114 13 S 2.595579 2.595579 3.952162 4.945535 4.945535 14 O 3.404324 3.404324 4.618046 5.567911 5.567911 15 O 3.651990 3.651990 4.976295 6.014198 6.014198 16 H 3.280634 2.163903 2.830911 4.162715 4.827341 17 H 3.159430 2.162073 2.966196 4.261936 4.835270 18 H 2.162073 3.159430 4.397124 4.835270 4.261936 19 H 2.163903 3.280634 4.481551 4.827341 4.162715 6 7 8 9 10 6 C 0.000000 7 C 2.554200 0.000000 8 C 3.755574 2.688899 0.000000 9 H 3.907522 4.616615 2.807080 0.000000 10 H 3.415424 5.369565 4.706489 2.486759 0.000000 11 H 2.158771 4.706489 5.369565 4.312473 2.484733 12 H 1.088388 2.807080 4.616615 4.995890 4.312473 13 S 3.952162 1.780513 1.780513 4.462537 5.967769 14 O 4.618046 2.638933 2.638933 5.061878 6.542389 15 O 4.976295 2.644255 2.644255 5.391857 7.024019 16 H 4.481551 3.569713 1.109174 2.763290 4.913460 17 H 4.397124 3.358677 1.109556 3.002870 5.062255 18 H 2.966196 1.109556 3.358677 5.262040 5.908720 19 H 2.830911 1.109174 3.569713 5.387559 5.897503 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 S 5.967769 4.462537 0.000000 14 O 6.542389 5.061878 1.445820 0.000000 15 O 7.024019 5.391857 1.446527 2.490734 0.000000 16 H 5.897503 5.387559 2.430647 2.738835 3.335268 17 H 5.908720 5.262040 2.430594 3.493002 2.713528 18 H 5.062255 3.002870 2.430594 3.493002 2.713529 19 H 4.913460 2.763290 2.430647 2.738835 3.335268 16 17 18 19 16 H 0.000000 17 H 1.749666 0.000000 18 H 4.366150 3.737439 0.000000 19 H 4.281524 4.366150 1.749666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219443 0.6808951 0.6049063 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2441803533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000153 0.000000 0.000408 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775297524 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051412 -0.000009797 0.000249354 2 6 0.000051412 0.000009558 0.000249375 3 6 0.000048956 -0.000021438 -0.000064631 4 6 0.000039303 0.000009377 -0.000401903 5 6 0.000039302 -0.000009013 -0.000401902 6 6 0.000048957 0.000021491 -0.000064608 7 6 0.000047403 -0.000031219 0.000497582 8 6 0.000047407 0.000030754 0.000497608 9 1 0.000003862 -0.000001900 -0.000005737 10 1 -0.000006741 -0.000003342 -0.000056750 11 1 -0.000006742 0.000003396 -0.000056741 12 1 0.000003862 0.000001905 -0.000005731 13 16 -0.000143379 -0.000000023 0.000072695 14 8 -0.000836228 0.000000165 -0.000250670 15 8 0.000571964 0.000000202 -0.000515889 16 1 0.000009608 -0.000039621 0.000049662 17 1 0.000010015 0.000019738 0.000079306 18 1 0.000010015 -0.000019805 0.000079287 19 1 0.000009611 0.000039571 0.000049692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836228 RMS 0.000204405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021271633 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07286 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734966 -0.709956 -0.166616 2 6 0 0.735053 0.710018 -0.165963 3 6 0 1.939339 1.409457 -0.158427 4 6 0 3.147938 0.697655 -0.144520 5 6 0 3.147851 -0.697911 -0.145161 6 6 0 1.939165 -1.409551 -0.159721 7 6 0 -0.613896 -1.344914 -0.141304 8 6 0 -0.613730 1.345119 -0.140068 9 1 0 1.945126 2.497833 -0.157064 10 1 0 4.091433 1.242188 -0.130581 11 1 0 4.091279 -1.242574 -0.131721 12 1 0 1.944817 -2.497929 -0.159357 13 16 0 -1.741597 0.000035 0.157405 14 8 0 -2.128574 -0.000581 1.550524 15 8 0 -2.774898 0.000565 -0.854927 16 1 0 -0.682334 2.134289 0.636429 17 1 0 -0.832709 1.878696 -1.088009 18 1 0 -0.832941 -1.877592 -1.089734 19 1 0 -0.682598 -2.134788 0.634467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429337 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429337 1.402700 7 C 1.491054 2.458255 3.755778 4.280595 3.816985 8 C 2.458255 1.491054 2.553946 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157439 11 H 3.398491 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907390 3.414597 2.165077 13 S 2.596620 2.596620 3.954176 4.948270 4.948270 14 O 3.413450 3.413450 4.632131 5.585900 5.585900 15 O 3.646608 3.646608 4.969318 6.005880 6.005880 16 H 3.277705 2.163647 2.833787 4.164706 4.827272 17 H 3.163493 2.161910 2.961175 4.258001 4.834535 18 H 2.161910 3.163492 4.399723 4.834534 4.258001 19 H 2.163647 3.277705 4.479388 4.827273 4.164706 6 7 8 9 10 6 C 0.000000 7 C 2.553946 0.000000 8 C 3.755778 2.690034 0.000000 9 H 3.907390 4.616877 2.806560 0.000000 10 H 3.415381 5.369668 4.706298 2.486761 0.000000 11 H 2.158764 4.706298 5.369668 4.312455 2.484763 12 H 1.088392 2.806560 4.616877 4.995763 4.312455 13 S 3.954176 1.780400 1.780400 4.464281 5.970771 14 O 4.632131 2.638894 2.638894 5.074737 6.561941 15 O 4.969318 2.643766 2.643766 5.385349 7.015183 16 H 4.479388 3.565727 1.109253 2.768635 4.916604 17 H 4.399724 3.366867 1.109616 2.994387 5.056578 18 H 2.961175 1.109616 3.366866 5.266106 5.907831 19 H 2.833787 1.109253 3.565727 5.384482 5.897512 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 S 5.970771 4.464281 0.000000 14 O 6.561941 5.074737 1.445868 0.000000 15 O 7.015184 5.385349 1.446557 2.490769 0.000000 16 H 5.897511 5.384481 2.430337 2.735845 3.340022 17 H 5.907831 5.266107 2.430328 3.488954 2.711789 18 H 5.056578 2.994388 2.430328 3.488954 2.711789 19 H 4.916604 2.768635 2.430337 2.735845 3.340022 16 17 18 19 16 H 0.000000 17 H 1.749750 0.000000 18 H 4.370070 3.756288 0.000000 19 H 4.269078 4.370070 1.749750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226055 0.6803041 0.6043328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2099917212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878581607 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047921 -0.000010102 0.000232249 2 6 0.000047925 0.000009886 0.000232250 3 6 0.000042940 -0.000021061 -0.000060681 4 6 0.000030732 0.000009249 -0.000374864 5 6 0.000030731 -0.000008909 -0.000374895 6 6 0.000042945 0.000021113 -0.000060676 7 6 0.000043250 -0.000028544 0.000466370 8 6 0.000043254 0.000028111 0.000466395 9 1 0.000003379 -0.000001871 -0.000005373 10 1 -0.000007588 -0.000003326 -0.000052840 11 1 -0.000007587 0.000003374 -0.000052845 12 1 0.000003379 0.000001875 -0.000005379 13 16 -0.000130828 -0.000000026 0.000067958 14 8 -0.000774741 0.000000169 -0.000247513 15 8 0.000547148 0.000000181 -0.000472416 16 1 0.000008995 -0.000038788 0.000044964 17 1 0.000009575 0.000017158 0.000076151 18 1 0.000009570 -0.000017239 0.000076137 19 1 0.000009002 0.000038751 0.000045008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774741 RMS 0.000190993 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022917085 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31715 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735880 -0.709912 -0.160485 2 6 0 0.735968 0.709968 -0.159833 3 6 0 1.940361 1.409394 -0.160038 4 6 0 3.149028 0.697672 -0.154402 5 6 0 3.148942 -0.697920 -0.155043 6 6 0 1.940186 -1.409486 -0.161333 7 6 0 -0.612509 -1.345457 -0.128981 8 6 0 -0.612343 1.345651 -0.127745 9 1 0 1.946106 2.497774 -0.158770 10 1 0 4.092594 1.242210 -0.147096 11 1 0 4.092440 -1.242581 -0.148238 12 1 0 1.945797 -2.497868 -0.161065 13 16 0 -1.742444 0.000035 0.157973 14 8 0 -2.144220 -0.000578 1.546947 15 8 0 -2.764987 0.000569 -0.865260 16 1 0 -0.679757 2.127917 0.655917 17 1 0 -0.831011 1.888078 -1.070787 18 1 0 -0.831245 -1.886991 -1.072520 19 1 0 -0.680021 -2.128434 0.653962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413097 1.402660 0.000000 5 C 2.413097 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490995 2.458478 3.755970 4.280676 3.816870 8 C 2.458478 1.490995 2.553703 3.816870 4.280676 9 H 3.428396 2.158862 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158862 3.428396 3.907266 3.414570 2.165042 13 S 2.597601 2.597601 3.956068 4.950836 4.950836 14 O 3.422492 3.422492 4.646032 5.603625 5.603625 15 O 3.641093 3.641093 4.962098 5.997236 5.997236 16 H 3.274723 2.163401 2.836737 4.166751 4.827209 17 H 3.167546 2.161760 2.956198 4.254120 4.833839 18 H 2.161760 3.167547 4.402337 4.833839 4.254120 19 H 2.163401 3.274723 4.477189 4.827209 4.166751 6 7 8 9 10 6 C 0.000000 7 C 2.553703 0.000000 8 C 3.755970 2.691109 0.000000 9 H 3.907266 4.617123 2.806067 0.000000 10 H 3.415341 5.369762 4.706114 2.486763 0.000000 11 H 2.158756 4.706114 5.369762 4.312437 2.484790 12 H 1.088397 2.806067 4.617123 4.995643 4.312437 13 S 3.956068 1.780294 1.780294 4.465919 5.973587 14 O 4.646032 2.638858 2.638858 5.087435 6.581197 15 O 4.962098 2.643303 2.643303 5.378621 7.005987 16 H 4.477189 3.561589 1.109329 2.774106 4.919822 17 H 4.402337 3.374980 1.109671 2.985948 5.050965 18 H 2.956198 1.109671 3.374981 5.270179 5.906987 19 H 2.836737 1.109329 3.561589 5.381346 5.897524 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 S 5.973587 4.465919 0.000000 14 O 6.581197 5.087435 1.445915 0.000000 15 O 7.005987 5.378621 1.446582 2.490802 0.000000 16 H 5.897524 5.381346 2.430048 2.732961 3.344813 17 H 5.906987 5.270179 2.430076 3.484834 2.710202 18 H 5.050965 2.985948 2.430076 3.484834 2.710202 19 H 4.919822 2.774107 2.430048 2.732961 3.344813 16 17 18 19 16 H 0.000000 17 H 1.749830 0.000000 18 H 4.373778 3.775070 0.000000 19 H 4.256352 4.373778 1.749830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232197 0.6797499 0.6037949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1779112642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100974909824 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044539 -0.000010335 0.000215529 2 6 0.000044539 0.000010128 0.000215549 3 6 0.000037439 -0.000020712 -0.000056750 4 6 0.000022873 0.000009195 -0.000348371 5 6 0.000022873 -0.000008877 -0.000348358 6 6 0.000037439 0.000020758 -0.000056730 7 6 0.000039209 -0.000026026 0.000435423 8 6 0.000039213 0.000025618 0.000435447 9 1 0.000002933 -0.000001843 -0.000005023 10 1 -0.000008350 -0.000003310 -0.000049025 11 1 -0.000008352 0.000003357 -0.000049015 12 1 0.000002932 0.000001847 -0.000005017 13 16 -0.000119151 -0.000000017 0.000063335 14 8 -0.000714670 0.000000150 -0.000243380 15 8 0.000521452 0.000000165 -0.000430228 16 1 0.000008391 -0.000037905 0.000040334 17 1 0.000009149 0.000014632 0.000072966 18 1 0.000009149 -0.000014690 0.000072953 19 1 0.000008394 0.000037864 0.000040360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714670 RMS 0.000177828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024766217 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56145 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736774 -0.709870 -0.154369 2 6 0 0.736861 0.709920 -0.153717 3 6 0 1.941306 1.409334 -0.161656 4 6 0 3.149986 0.697689 -0.164270 5 6 0 3.149899 -0.697928 -0.164910 6 6 0 1.941132 -1.409425 -0.162951 7 6 0 -0.611133 -1.345969 -0.116625 8 6 0 -0.610967 1.346152 -0.115388 9 1 0 1.947012 2.497719 -0.160482 10 1 0 4.093577 1.242230 -0.163579 11 1 0 4.093423 -1.242586 -0.164720 12 1 0 1.946703 -2.497811 -0.162775 13 16 0 -1.743233 0.000035 0.158539 14 8 0 -2.159772 -0.000575 1.543207 15 8 0 -2.754891 0.000573 -0.875487 16 1 0 -0.677189 2.121406 0.675414 17 1 0 -0.829344 1.897422 -1.053416 18 1 0 -0.829579 -1.896351 -1.055159 19 1 0 -0.677452 -2.121942 0.673464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458688 3.756151 4.280751 3.816760 8 C 2.458688 1.490939 2.553474 3.816760 4.280751 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907149 3.414545 2.165009 13 S 2.598521 2.598521 3.957838 4.953233 4.953233 14 O 3.431448 3.431449 4.659747 5.621083 5.621083 15 O 3.635445 3.635445 4.954637 5.988269 5.988269 16 H 3.271690 2.163166 2.839763 4.168849 4.827152 17 H 3.171590 2.161624 2.951266 4.250295 4.833183 18 H 2.161624 3.171590 4.404963 4.833183 4.250295 19 H 2.163166 3.271690 4.474956 4.827152 4.168849 6 7 8 9 10 6 C 0.000000 7 C 2.553474 0.000000 8 C 3.756151 2.692121 0.000000 9 H 3.907149 4.617355 2.805601 0.000000 10 H 3.415303 5.369849 4.705938 2.486765 0.000000 11 H 2.158749 4.705938 5.369849 4.312421 2.484816 12 H 1.088400 2.805601 4.617355 4.995530 4.312421 13 S 3.957838 1.780195 1.780195 4.467450 5.976217 14 O 4.659747 2.638827 2.638827 5.099971 6.600155 15 O 4.954637 2.642867 2.642867 5.371672 6.996430 16 H 4.474956 3.557299 1.109402 2.779706 4.923116 17 H 4.404964 3.383014 1.109723 2.977556 5.045417 18 H 2.951266 1.109723 3.383014 5.274254 5.906189 19 H 2.839763 1.109402 3.557300 5.378154 5.897543 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 S 5.976216 4.467450 0.000000 14 O 6.600155 5.099970 1.445963 0.000000 15 O 6.996430 5.371673 1.446603 2.490833 0.000000 16 H 5.897542 5.378154 2.429779 2.730187 3.349638 17 H 5.906189 5.274254 2.429837 3.480644 2.708769 18 H 5.045417 2.977557 2.429837 3.480644 2.708769 19 H 4.923116 2.779706 2.429779 2.730187 3.349637 16 17 18 19 16 H 0.000000 17 H 1.749906 0.000000 18 H 4.377268 3.793773 0.000000 19 H 4.243348 4.377268 1.749906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237881 0.6792324 0.6032927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1479353519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064394453 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041313 -0.000010570 0.000199209 2 6 0.000041316 0.000010386 0.000199197 3 6 0.000032326 -0.000020381 -0.000052804 4 6 0.000015764 0.000009119 -0.000322319 5 6 0.000015764 -0.000008824 -0.000322347 6 6 0.000032331 0.000020427 -0.000052789 7 6 0.000035258 -0.000023636 0.000404730 8 6 0.000035263 0.000023262 0.000404755 9 1 0.000002519 -0.000001817 -0.000004663 10 1 -0.000009037 -0.000003296 -0.000045273 11 1 -0.000009035 0.000003337 -0.000045277 12 1 0.000002520 0.000001820 -0.000004670 13 16 -0.000108403 -0.000000028 0.000058809 14 8 -0.000655958 0.000000159 -0.000238348 15 8 0.000494977 0.000000149 -0.000389218 16 1 0.000007791 -0.000036957 0.000035737 17 1 0.000008748 0.000012124 0.000069750 18 1 0.000008745 -0.000012199 0.000069739 19 1 0.000007798 0.000036926 0.000035780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655958 RMS 0.000164898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026872841 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80575 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737646 -0.709831 -0.148269 2 6 0 0.737733 0.709876 -0.147617 3 6 0 1.942176 1.409278 -0.163280 4 6 0 3.150811 0.697706 -0.174123 5 6 0 3.150725 -0.697935 -0.174764 6 6 0 1.942002 -1.409368 -0.164574 7 6 0 -0.609768 -1.346450 -0.104235 8 6 0 -0.609601 1.346620 -0.102998 9 1 0 1.947844 2.497667 -0.162197 10 1 0 4.094381 1.242250 -0.180029 11 1 0 4.094227 -1.242591 -0.181171 12 1 0 1.947535 -2.497758 -0.164491 13 16 0 -1.743964 0.000035 0.159101 14 8 0 -2.175227 -0.000572 1.539304 15 8 0 -2.744612 0.000577 -0.885607 16 1 0 -0.674631 2.114757 0.694912 17 1 0 -0.827705 1.906722 -1.035901 18 1 0 -0.827941 -1.905667 -1.037652 19 1 0 -0.674893 -2.115311 0.692970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458885 3.756320 4.280819 3.816654 8 C 2.458885 1.490887 2.553258 3.816654 4.280819 9 H 3.428238 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907040 3.414521 2.164979 13 S 2.599379 2.599379 3.959485 4.955462 4.955462 14 O 3.440316 3.440316 4.673272 5.638271 5.638271 15 O 3.629664 3.629664 4.946936 5.978980 5.978980 16 H 3.268605 2.162942 2.842864 4.171003 4.827103 17 H 3.175620 2.161501 2.946381 4.246525 4.832567 18 H 2.161501 3.175620 4.407600 4.832567 4.246525 19 H 2.162942 3.268605 4.472688 4.827103 4.171003 6 7 8 9 10 6 C 0.000000 7 C 2.553258 0.000000 8 C 3.756320 2.693070 0.000000 9 H 3.907040 4.617572 2.805163 0.000000 10 H 3.415267 5.369928 4.705771 2.486767 0.000000 11 H 2.158742 4.705771 5.369928 4.312406 2.484841 12 H 1.088404 2.805163 4.617572 4.995425 4.312406 13 S 3.959485 1.780103 1.780103 4.468875 5.978660 14 O 4.673272 2.638800 2.638800 5.112339 6.618814 15 O 4.946936 2.642457 2.642457 5.364506 6.986516 16 H 4.472688 3.552857 1.109470 2.785432 4.926487 17 H 4.407600 3.390962 1.109770 2.969217 5.039938 18 H 2.946381 1.109770 3.390962 5.278329 5.905434 19 H 2.842864 1.109470 3.552857 5.374907 5.897568 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 S 5.978660 4.468875 0.000000 14 O 6.618814 5.112340 1.446011 0.000000 15 O 6.986516 5.364506 1.446621 2.490861 0.000000 16 H 5.897569 5.374907 2.429530 2.727527 3.354492 17 H 5.905434 5.278328 2.429612 3.476387 2.707491 18 H 5.039938 2.969217 2.429612 3.476387 2.707491 19 H 4.926487 2.785432 2.429530 2.727527 3.354492 16 17 18 19 16 H 0.000000 17 H 1.749978 0.000000 18 H 4.380535 3.812389 0.000000 19 H 4.230068 4.380535 1.749978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243118 0.6787516 0.6028259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1200639001 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147141267 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038231 -0.000010792 0.000183208 2 6 0.000038230 0.000010616 0.000183226 3 6 0.000027630 -0.000020076 -0.000048875 4 6 0.000009367 0.000009048 -0.000296765 5 6 0.000009366 -0.000008776 -0.000296750 6 6 0.000027630 0.000020116 -0.000048858 7 6 0.000031426 -0.000021412 0.000374293 8 6 0.000031427 0.000021061 0.000374312 9 1 0.000002141 -0.000001792 -0.000004315 10 1 -0.000009641 -0.000003282 -0.000041605 11 1 -0.000009642 0.000003322 -0.000041595 12 1 0.000002141 0.000001796 -0.000004306 13 16 -0.000098547 -0.000000010 0.000054330 14 8 -0.000598585 0.000000136 -0.000232351 15 8 0.000467705 0.000000130 -0.000349385 16 1 0.000007197 -0.000035954 0.000031213 17 1 0.000008362 0.000009672 0.000066497 18 1 0.000008362 -0.000009725 0.000066489 19 1 0.000007200 0.000035922 0.000031237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598585 RMS 0.000152191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029283735 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05004 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738496 -0.709795 -0.142181 2 6 0 0.738584 0.709834 -0.141529 3 6 0 1.942970 1.409226 -0.164908 4 6 0 3.151504 0.697721 -0.183962 5 6 0 3.151418 -0.697942 -0.184603 6 6 0 1.942795 -1.409315 -0.166202 7 6 0 -0.608414 -1.346897 -0.091816 8 6 0 -0.608247 1.347056 -0.090578 9 1 0 1.948601 2.497619 -0.163916 10 1 0 4.095007 1.242268 -0.196448 11 1 0 4.094854 -1.242594 -0.197589 12 1 0 1.948292 -2.497708 -0.166209 13 16 0 -1.744635 0.000035 0.159660 14 8 0 -2.190582 -0.000570 1.535238 15 8 0 -2.734150 0.000581 -0.895617 16 1 0 -0.672085 2.107971 0.714407 17 1 0 -0.826095 1.915972 -1.018244 18 1 0 -0.826332 -1.914933 -1.020004 19 1 0 -0.672346 -2.108543 0.712470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392925 2.437525 2.818541 2.429175 1.402554 7 C 1.490839 2.459069 3.756477 4.280881 3.816554 8 C 2.459069 1.490839 2.553056 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398835 2.158735 1.089443 2.157526 11 H 3.398835 3.883255 3.415234 2.157526 1.089443 12 H 2.158892 3.428167 3.906939 3.414499 2.164950 13 S 2.600174 2.600174 3.961009 4.957522 4.957522 14 O 3.449092 3.449092 4.686606 5.655188 5.655187 15 O 3.623751 3.623751 4.938995 5.969371 5.969371 16 H 3.265469 2.162729 2.846041 4.173213 4.827063 17 H 3.179636 2.161392 2.941546 4.242812 4.831988 18 H 2.161392 3.179636 4.410244 4.831988 4.242812 19 H 2.162729 3.265469 4.470388 4.827063 4.173213 6 7 8 9 10 6 C 0.000000 7 C 2.553056 0.000000 8 C 3.756477 2.693954 0.000000 9 H 3.906939 4.617773 2.804754 0.000000 10 H 3.415234 5.370000 4.705613 2.486770 0.000000 11 H 2.158735 4.705613 5.370000 4.312392 2.484863 12 H 1.088408 2.804754 4.617773 4.995328 4.312392 13 S 3.961009 1.780018 1.780018 4.470193 5.980918 14 O 4.686605 2.638780 2.638780 5.124540 6.637170 15 O 4.938995 2.642073 2.642073 5.357121 6.976247 16 H 4.470388 3.548262 1.109535 2.791285 4.929936 17 H 4.410245 3.398819 1.109813 2.960933 5.034528 18 H 2.941546 1.109813 3.398819 5.282401 5.904722 19 H 2.846041 1.109535 3.548262 5.371605 5.897604 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 S 5.980918 4.470193 0.000000 14 O 6.637170 5.124539 1.446058 0.000000 15 O 6.976247 5.357121 1.446634 2.490888 0.000000 16 H 5.897603 5.371605 2.429301 2.724985 3.359373 17 H 5.904723 5.282401 2.429401 3.472064 2.706370 18 H 5.034528 2.960934 2.429401 3.472064 2.706370 19 H 4.929936 2.791284 2.429301 2.724985 3.359373 16 17 18 19 16 H 0.000000 17 H 1.750046 0.000000 18 H 4.383575 3.830906 0.000000 19 H 4.216515 4.383576 1.750046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247918 0.6783072 0.6023945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0942950362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223249283 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035319 -0.000011046 0.000167551 2 6 0.000035320 0.000010890 0.000167548 3 6 0.000023275 -0.000019791 -0.000044941 4 6 0.000003692 0.000008927 -0.000271596 5 6 0.000003690 -0.000008678 -0.000271628 6 6 0.000023279 0.000019829 -0.000044923 7 6 0.000027677 -0.000019319 0.000344087 8 6 0.000027680 0.000019003 0.000344104 9 1 0.000001796 -0.000001769 -0.000003954 10 1 -0.000010175 -0.000003270 -0.000037993 11 1 -0.000010172 0.000003305 -0.000037999 12 1 0.000001797 0.000001773 -0.000003959 13 16 -0.000089527 -0.000000025 0.000049923 14 8 -0.000542504 0.000000146 -0.000225433 15 8 0.000439639 0.000000116 -0.000310693 16 1 0.000006609 -0.000034887 0.000026725 17 1 0.000007996 0.000007244 0.000063212 18 1 0.000007994 -0.000007312 0.000063206 19 1 0.000006614 0.000034863 0.000026764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542504 RMS 0.000139697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032075761 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29434 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739324 -0.709762 -0.136106 2 6 0 0.739412 0.709795 -0.135454 3 6 0 1.943687 1.409179 -0.166540 4 6 0 3.152066 0.697736 -0.193787 5 6 0 3.151979 -0.697948 -0.194428 6 6 0 1.943512 -1.409266 -0.167835 7 6 0 -0.607071 -1.347311 -0.079368 8 6 0 -0.606905 1.347459 -0.078131 9 1 0 1.949284 2.497575 -0.165636 10 1 0 4.095457 1.242286 -0.212836 11 1 0 4.095303 -1.242597 -0.213978 12 1 0 1.948975 -2.497663 -0.167931 13 16 0 -1.745248 0.000034 0.160215 14 8 0 -2.205836 -0.000567 1.531009 15 8 0 -2.723509 0.000584 -0.905516 16 1 0 -0.669552 2.101050 0.733890 17 1 0 -0.824511 1.925168 -1.000449 18 1 0 -0.824750 -1.924147 -1.002217 19 1 0 -0.669812 -2.101640 0.731961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437483 1.392975 0.000000 4 C 2.793868 2.413389 1.402524 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437483 2.818445 2.429142 1.402524 7 C 1.490795 2.459238 3.756621 4.280937 3.816461 8 C 2.459238 1.490795 2.552869 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 S 2.600907 2.600907 3.962410 4.959414 4.959414 14 O 3.457774 3.457774 4.699744 5.671830 5.671830 15 O 3.617706 3.617706 4.930815 5.959442 5.959442 16 H 3.262283 2.162528 2.849294 4.175480 4.827034 17 H 3.183635 2.161297 2.936762 4.239158 4.831447 18 H 2.161297 3.183635 4.412896 4.831448 4.239158 19 H 2.162528 3.262283 4.468056 4.827034 4.175480 6 7 8 9 10 6 C 0.000000 7 C 2.552869 0.000000 8 C 3.756621 2.694771 0.000000 9 H 3.906845 4.617959 2.804375 0.000000 10 H 3.415204 5.370065 4.705466 2.486772 0.000000 11 H 2.158729 4.705466 5.370065 4.312380 2.484883 12 H 1.088411 2.804375 4.617959 4.995238 4.312380 13 S 3.962410 1.779940 1.779940 4.471404 5.982991 14 O 4.699744 2.638766 2.638766 5.136568 6.655221 15 O 4.930815 2.641713 2.641713 5.349521 6.965624 16 H 4.468056 3.543514 1.109596 2.797263 4.933464 17 H 4.412896 3.406581 1.109852 2.952711 5.029189 18 H 2.936762 1.109852 3.406581 5.286468 5.904053 19 H 2.849294 1.109596 3.543514 5.368251 5.897649 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 S 5.982991 4.471404 0.000000 14 O 6.655221 5.136569 1.446104 0.000000 15 O 6.965624 5.349521 1.446644 2.490912 0.000000 16 H 5.897649 5.368251 2.429093 2.722565 3.364276 17 H 5.904053 5.286468 2.429205 3.467678 2.705407 18 H 5.029189 2.952710 2.429205 3.467678 2.705407 19 H 4.933464 2.797263 2.429093 2.722565 3.364276 16 17 18 19 16 H 0.000000 17 H 1.750109 0.000000 18 H 4.386384 3.849315 0.000000 19 H 4.202691 4.386384 1.750109 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252290 0.6778993 0.6019985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706259355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292810623 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032537 -0.000011268 0.000152185 2 6 0.000032538 0.000011122 0.000152200 3 6 0.000019343 -0.000019530 -0.000041031 4 6 -0.000001318 0.000008831 -0.000246877 5 6 -0.000001319 -0.000008606 -0.000246868 6 6 0.000019343 0.000019566 -0.000041015 7 6 0.000024025 -0.000017386 0.000314098 8 6 0.000024027 0.000017091 0.000314112 9 1 0.000001484 -0.000001749 -0.000003606 10 1 -0.000010632 -0.000003257 -0.000034453 11 1 -0.000010634 0.000003291 -0.000034443 12 1 0.000001483 0.000001752 -0.000003599 13 16 -0.000081382 -0.000000009 0.000045655 14 8 -0.000487646 0.000000122 -0.000217676 15 8 0.000410806 0.000000098 -0.000273098 16 1 0.000006028 -0.000033764 0.000022306 17 1 0.000007643 0.000004874 0.000059891 18 1 0.000007644 -0.000004922 0.000059887 19 1 0.000006031 0.000033742 0.000022330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487646 RMS 0.000127408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035353547 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53864 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740130 -0.709732 -0.130041 2 6 0 0.740218 0.709760 -0.129389 3 6 0 1.944327 1.409135 -0.168175 4 6 0 3.152495 0.697750 -0.203598 5 6 0 3.152409 -0.697953 -0.204238 6 6 0 1.944153 -1.409221 -0.169469 7 6 0 -0.605741 -1.347692 -0.066896 8 6 0 -0.605574 1.347827 -0.065657 9 1 0 1.949892 2.497534 -0.167360 10 1 0 4.095729 1.242303 -0.229196 11 1 0 4.095575 -1.242599 -0.230337 12 1 0 1.949582 -2.497621 -0.169653 13 16 0 -1.745802 0.000034 0.160767 14 8 0 -2.220985 -0.000564 1.526618 15 8 0 -2.712689 0.000588 -0.915302 16 1 0 -0.667033 2.093995 0.753358 17 1 0 -0.822954 1.934305 -0.982520 18 1 0 -0.823193 -1.933300 -0.984297 19 1 0 -0.667292 -2.094604 0.751434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459394 3.756753 4.280987 3.816374 8 C 2.459394 1.490754 2.552697 3.816374 4.280987 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398972 2.158723 1.089441 2.157561 11 H 3.398972 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906760 3.414461 2.164900 13 S 2.601576 2.601576 3.963688 4.961137 4.961137 14 O 3.466359 3.466359 4.712685 5.688196 5.688196 15 O 3.611530 3.611530 4.922398 5.949196 5.949197 16 H 3.259047 2.162338 2.852623 4.177806 4.827018 17 H 3.187615 2.161215 2.932031 4.235562 4.830944 18 H 2.161215 3.187615 4.415552 4.830943 4.235562 19 H 2.162338 3.259048 4.465694 4.827018 4.177806 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756753 2.695519 0.000000 9 H 3.906760 4.618128 2.804028 0.000000 10 H 3.415175 5.370123 4.705329 2.486774 0.000000 11 H 2.158723 4.705329 5.370123 4.312368 2.484902 12 H 1.088414 2.804028 4.618128 4.995155 4.312368 13 S 3.963688 1.779869 1.779869 4.472508 5.984880 14 O 4.712685 2.638760 2.638760 5.148424 6.672966 15 O 4.922398 2.641379 2.641379 5.341705 6.954649 16 H 4.465694 3.538613 1.109653 2.803366 4.937073 17 H 4.415552 3.414243 1.109886 2.944552 5.023923 18 H 2.932031 1.109886 3.414243 5.290527 5.903425 19 H 2.852623 1.109653 3.538613 5.364845 5.897707 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 S 5.984880 4.472508 0.000000 14 O 6.672966 5.148423 1.446150 0.000000 15 O 6.954649 5.341705 1.446649 2.490934 0.000000 16 H 5.897707 5.364845 2.428905 2.720271 3.369197 17 H 5.903425 5.290527 2.429024 3.463233 2.704603 18 H 5.023923 2.944552 2.429024 3.463233 2.704603 19 H 4.937073 2.803366 2.428905 2.720271 3.369197 16 17 18 19 16 H 0.000000 17 H 1.750167 0.000000 18 H 4.388956 3.867606 0.000000 19 H 4.188600 4.388956 1.750167 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256246 0.6775278 0.6016378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0490586932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101355910435 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029892 -0.000011467 0.000137099 2 6 0.000029894 0.000011338 0.000137106 3 6 0.000015795 -0.000019291 -0.000037119 4 6 -0.000005671 0.000008742 -0.000222491 5 6 -0.000005672 -0.000008536 -0.000222515 6 6 0.000015800 0.000019323 -0.000037103 7 6 0.000020470 -0.000015608 0.000284307 8 6 0.000020472 0.000015347 0.000284321 9 1 0.000001203 -0.000001730 -0.000003255 10 1 -0.000011023 -0.000003246 -0.000030961 11 1 -0.000011021 0.000003276 -0.000030963 12 1 0.000001204 0.000001733 -0.000003259 13 16 -0.000073972 -0.000000024 0.000041469 14 8 -0.000434018 0.000000133 -0.000208944 15 8 0.000381126 0.000000088 -0.000236652 16 1 0.000005455 -0.000032581 0.000017929 17 1 0.000007306 0.000002533 0.000056534 18 1 0.000007304 -0.000002595 0.000056532 19 1 0.000005459 0.000032565 0.000017966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434018 RMS 0.000115309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039237934 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78294 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740914 -0.709705 -0.123986 2 6 0 0.741002 0.709727 -0.123334 3 6 0 1.944891 1.409096 -0.169811 4 6 0 3.152793 0.697763 -0.213394 5 6 0 3.152707 -0.697957 -0.214036 6 6 0 1.944716 -1.409180 -0.171106 7 6 0 -0.604422 -1.348037 -0.054399 8 6 0 -0.604255 1.348161 -0.053161 9 1 0 1.950425 2.497498 -0.169083 10 1 0 4.095824 1.242319 -0.245527 11 1 0 4.095670 -1.242600 -0.246669 12 1 0 1.950116 -2.497583 -0.171378 13 16 0 -1.746298 0.000034 0.161314 14 8 0 -2.236027 -0.000561 1.522065 15 8 0 -2.701692 0.000592 -0.924974 16 1 0 -0.664531 2.086809 0.772802 17 1 0 -0.821422 1.943378 -0.964462 18 1 0 -0.821663 -1.942390 -0.966246 19 1 0 -0.664790 -2.087435 0.770885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402470 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490717 2.459535 3.756873 4.281033 3.816294 8 C 2.459535 1.490717 2.552541 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 S 2.602182 2.602182 3.964842 4.962693 4.962693 14 O 3.474845 3.474845 4.725426 5.704284 5.704284 15 O 3.605224 3.605224 4.913744 5.938635 5.938635 16 H 3.255764 2.162160 2.856029 4.180191 4.827015 17 H 3.191574 2.161148 2.927356 4.232026 4.830475 18 H 2.161148 3.191574 4.418210 4.830475 4.232026 19 H 2.162160 3.255763 4.463303 4.827015 4.180191 6 7 8 9 10 6 C 0.000000 7 C 2.552541 0.000000 8 C 3.756873 2.696198 0.000000 9 H 3.906682 4.618282 2.803712 0.000000 10 H 3.415150 5.370176 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370176 4.312357 2.484919 12 H 1.088416 2.803712 4.618282 4.995081 4.312357 13 S 3.964842 1.779806 1.779806 4.473505 5.986583 14 O 4.725426 2.638762 2.638762 5.160102 6.690401 15 O 4.913744 2.641069 2.641069 5.333676 6.943325 16 H 4.463303 3.533559 1.109706 2.809592 4.940763 17 H 4.418210 3.421800 1.109916 2.936462 5.018731 18 H 2.927356 1.109916 3.421800 5.294576 5.902837 19 H 2.856029 1.109706 3.533559 5.361389 5.897779 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 S 5.986583 4.473505 0.000000 14 O 6.690401 5.160102 1.446195 0.000000 15 O 6.943325 5.333676 1.446651 2.490953 0.000000 16 H 5.897779 5.361390 2.428737 2.718107 3.374132 17 H 5.902837 5.294576 2.428858 3.458731 2.703958 18 H 5.018731 2.936462 2.428858 3.458731 2.703959 19 H 4.940763 2.809592 2.428737 2.718107 3.374132 16 17 18 19 16 H 0.000000 17 H 1.750220 0.000000 18 H 4.391289 3.885768 0.000000 19 H 4.174244 4.391289 1.750220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259792 0.6771927 0.6013124 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295903719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412626651 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027384 -0.000011664 0.000122244 2 6 0.000027385 0.000011547 0.000122257 3 6 0.000012627 -0.000019078 -0.000033221 4 6 -0.000009378 0.000008655 -0.000198488 5 6 -0.000009379 -0.000008473 -0.000198477 6 6 0.000012627 0.000019107 -0.000033204 7 6 0.000017006 -0.000013991 0.000254707 8 6 0.000017008 0.000013754 0.000254718 9 1 0.000000955 -0.000001713 -0.000002908 10 1 -0.000011340 -0.000003237 -0.000027533 11 1 -0.000011342 0.000003264 -0.000027526 12 1 0.000000954 0.000001716 -0.000002903 13 16 -0.000067332 -0.000000001 0.000037352 14 8 -0.000381562 0.000000104 -0.000199293 15 8 0.000350647 0.000000067 -0.000201266 16 1 0.000004889 -0.000031341 0.000013621 17 1 0.000006979 0.000000254 0.000053139 18 1 0.000006980 -0.000000295 0.000053139 19 1 0.000004892 0.000031327 0.000013642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381562 RMS 0.000103398 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043943099 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02723 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741675 -0.709681 -0.117940 2 6 0 0.741763 0.709698 -0.117288 3 6 0 1.945378 1.409060 -0.171449 4 6 0 3.152959 0.697775 -0.223178 5 6 0 3.152873 -0.697960 -0.223819 6 6 0 1.945203 -1.409143 -0.172743 7 6 0 -0.603115 -1.348347 -0.041881 8 6 0 -0.602948 1.348460 -0.040642 9 1 0 1.950883 2.497465 -0.170807 10 1 0 4.095744 1.242334 -0.261831 11 1 0 4.095590 -1.242600 -0.262972 12 1 0 1.950574 -2.497548 -0.173101 13 16 0 -1.746735 0.000034 0.161856 14 8 0 -2.250958 -0.000558 1.517351 15 8 0 -2.690520 0.000596 -0.934530 16 1 0 -0.662047 2.079492 0.792217 17 1 0 -0.819915 1.952383 -0.946276 18 1 0 -0.820156 -1.951411 -0.948070 19 1 0 -0.662305 -2.080137 0.790306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459661 3.756980 4.281073 3.816222 8 C 2.459661 1.490685 2.552401 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164858 13 S 2.602723 2.602723 3.965872 4.964081 4.964081 14 O 3.483230 3.483230 4.737964 5.720091 5.720091 15 O 3.598788 3.598788 4.904856 5.927760 5.927760 16 H 3.252432 2.161995 2.859510 4.182636 4.827027 17 H 3.195511 2.161093 2.922738 4.228550 4.830042 18 H 2.161093 3.195511 4.420869 4.830042 4.228550 19 H 2.161995 3.252432 4.460884 4.827027 4.182636 6 7 8 9 10 6 C 0.000000 7 C 2.552400 0.000000 8 C 3.756980 2.696807 0.000000 9 H 3.906613 4.618420 2.803429 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803429 4.618420 4.995014 4.312348 13 S 3.965872 1.779749 1.779749 4.474394 5.988103 14 O 4.737964 2.638774 2.638774 5.171602 6.707526 15 O 4.904856 2.640782 2.640782 5.325435 6.931653 16 H 4.460883 3.528353 1.109755 2.815941 4.944535 17 H 4.420869 3.429249 1.109942 2.928445 5.013615 18 H 2.922738 1.109942 3.429249 5.298612 5.902288 19 H 2.859510 1.109755 3.528353 5.357885 5.897867 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 S 5.988103 4.474394 0.000000 14 O 6.707525 5.171602 1.446239 0.000000 15 O 6.931653 5.325435 1.446649 2.490971 0.000000 16 H 5.897867 5.357885 2.428590 2.716075 3.379078 17 H 5.902288 5.298613 2.428707 3.454175 2.703475 18 H 5.013615 2.928445 2.428707 3.454175 2.703474 19 H 4.944535 2.815941 2.428590 2.716075 3.379078 16 17 18 19 16 H 0.000000 17 H 1.750268 0.000000 18 H 4.393379 3.903794 0.000000 19 H 4.159630 4.393379 1.750268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262936 0.6768937 0.6010221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0122193430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463029948 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025006 -0.000011830 0.000107618 2 6 0.000025009 0.000011731 0.000107629 3 6 0.000009837 -0.000018884 -0.000029340 4 6 -0.000012459 0.000008574 -0.000174765 5 6 -0.000012460 -0.000008410 -0.000174787 6 6 0.000009842 0.000018909 -0.000029326 7 6 0.000013627 -0.000012526 0.000225270 8 6 0.000013629 0.000012318 0.000225286 9 1 0.000000735 -0.000001698 -0.000002559 10 1 -0.000011595 -0.000003229 -0.000024144 11 1 -0.000011593 0.000003252 -0.000024144 12 1 0.000000736 0.000001700 -0.000002561 13 16 -0.000061468 -0.000000025 0.000033319 14 8 -0.000330224 0.000000118 -0.000188745 15 8 0.000319376 0.000000062 -0.000166906 16 1 0.000004332 -0.000030039 0.000009352 17 1 0.000006666 -0.000001995 0.000049706 18 1 0.000006665 0.000001941 0.000049708 19 1 0.000004337 0.000030031 0.000009387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330224 RMS 0.000091671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049761073 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27153 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742414 -0.709661 -0.111901 2 6 0 0.742502 0.709671 -0.111249 3 6 0 1.945787 1.409029 -0.173086 4 6 0 3.152995 0.697787 -0.232947 5 6 0 3.152908 -0.697963 -0.233588 6 6 0 1.945613 -1.409111 -0.174381 7 6 0 -0.601821 -1.348622 -0.029343 8 6 0 -0.601654 1.348722 -0.028105 9 1 0 1.951267 2.497436 -0.172528 10 1 0 4.095487 1.242348 -0.278110 11 1 0 4.095334 -1.242599 -0.279252 12 1 0 1.950958 -2.497518 -0.174823 13 16 0 -1.747113 0.000034 0.162395 14 8 0 -2.265778 -0.000554 1.512475 15 8 0 -2.679175 0.000599 -0.943968 16 1 0 -0.659584 2.072048 0.811597 17 1 0 -0.818430 1.961313 -0.927970 18 1 0 -0.818673 -1.960359 -0.929771 19 1 0 -0.659840 -2.072711 0.809693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158928 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415107 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 S 2.603200 2.603200 3.966778 4.965301 4.965301 14 O 3.491511 3.491511 4.750298 5.735615 5.735615 15 O 3.592224 3.592224 4.895734 5.916572 5.916572 16 H 3.249053 2.161841 2.863067 4.185142 4.827056 17 H 3.199423 2.161053 2.918179 4.225136 4.829642 18 H 2.161053 3.199423 4.423527 4.829643 4.225136 19 H 2.161841 3.249053 4.458438 4.827055 4.185142 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697344 0.000000 9 H 3.906551 4.618541 2.803178 0.000000 10 H 3.415107 5.370262 4.704993 2.486780 0.000000 11 H 2.158709 4.704993 5.370262 4.312340 2.484947 12 H 1.088421 2.803178 4.618541 4.994955 4.312340 13 S 3.966778 1.779699 1.779699 4.475177 5.989438 14 O 4.750298 2.638796 2.638796 5.182920 6.724336 15 O 4.895734 2.640518 2.640518 5.316983 6.919636 16 H 4.458438 3.522996 1.109799 2.822410 4.948390 17 H 4.423527 3.436585 1.109963 2.920504 5.008574 18 H 2.918179 1.109963 3.436585 5.302634 5.901777 19 H 2.863067 1.109799 3.522995 5.354333 5.897971 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 S 5.989438 4.475177 0.000000 14 O 6.724336 5.182921 1.446282 0.000000 15 O 6.919635 5.316983 1.446644 2.490986 0.000000 16 H 5.897972 5.354333 2.428462 2.714180 3.384030 17 H 5.901776 5.302633 2.428573 3.449567 2.703151 18 H 5.008574 2.920504 2.428573 3.449567 2.703151 19 H 4.948390 2.822410 2.428462 2.714180 3.384030 16 17 18 19 16 H 0.000000 17 H 1.750311 0.000000 18 H 4.395222 3.921672 0.000000 19 H 4.144759 4.395222 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265685 0.6766310 0.6007671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969473872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507183659 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022771 -0.000012004 0.000093195 2 6 0.000022771 0.000011914 0.000093205 3 6 0.000007408 -0.000018713 -0.000025484 4 6 -0.000014912 0.000008485 -0.000151360 5 6 -0.000014912 -0.000008345 -0.000151353 6 6 0.000007407 0.000018736 -0.000025460 7 6 0.000010344 -0.000011242 0.000195983 8 6 0.000010344 0.000011060 0.000195990 9 1 0.000000547 -0.000001685 -0.000002228 10 1 -0.000011782 -0.000003222 -0.000020799 11 1 -0.000011783 0.000003243 -0.000020794 12 1 0.000000545 0.000001687 -0.000002224 13 16 -0.000056285 0.000000004 0.000029275 14 8 -0.000280018 0.000000086 -0.000177162 15 8 0.000287261 0.000000039 -0.000133583 16 1 0.000003788 -0.000028681 0.000005154 17 1 0.000006357 -0.000004182 0.000046235 18 1 0.000006359 0.000004145 0.000046237 19 1 0.000003790 0.000028675 0.000005174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287261 RMS 0.000080129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057144078 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.51583 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743130 -0.709643 -0.105869 2 6 0 0.743217 0.709648 -0.105217 3 6 0 1.946120 1.409003 -0.174723 4 6 0 3.152898 0.697797 -0.242704 5 6 0 3.152812 -0.697964 -0.243344 6 6 0 1.945945 -1.409083 -0.176017 7 6 0 -0.600540 -1.348860 -0.016789 8 6 0 -0.600373 1.348949 -0.015550 9 1 0 1.951576 2.497411 -0.174250 10 1 0 4.095055 1.242361 -0.294364 11 1 0 4.094901 -1.242597 -0.295505 12 1 0 1.951267 -2.497492 -0.176543 13 16 0 -1.747433 0.000033 0.162929 14 8 0 -2.280483 -0.000551 1.507439 15 8 0 -2.667659 0.000603 -0.953287 16 1 0 -0.657141 2.064478 0.830936 17 1 0 -0.816969 1.970167 -0.909546 18 1 0 -0.817213 -1.969229 -0.911356 19 1 0 -0.657396 -2.065160 0.829039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757156 4.281138 3.816103 8 C 2.459869 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 S 2.603612 2.603612 3.967560 4.966353 4.966353 14 O 3.499686 3.499686 4.762424 5.750854 5.750854 15 O 3.585532 3.585532 4.886379 5.905073 5.905073 16 H 3.245629 2.161701 2.866699 4.187710 4.827101 17 H 3.203309 2.161026 2.913680 4.221783 4.829276 18 H 2.161026 3.203308 4.426182 4.829276 4.221783 19 H 2.161701 3.245629 4.455967 4.827102 4.187710 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757156 2.697809 0.000000 9 H 3.906498 4.618646 2.802961 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484958 12 H 1.088422 2.802961 4.618646 4.994904 4.312332 13 S 3.967560 1.779656 1.779656 4.475852 5.990590 14 O 4.762424 2.638829 2.638829 5.194056 6.740832 15 O 4.886379 2.640276 2.640276 5.308321 6.907274 16 H 4.455967 3.517488 1.109839 2.828998 4.952327 17 H 4.426182 3.443805 1.109979 2.912643 5.003612 18 H 2.913680 1.109979 3.443805 5.306636 5.901302 19 H 2.866699 1.109839 3.517488 5.350736 5.898095 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 S 5.990589 4.475852 0.000000 14 O 6.740832 5.194056 1.446323 0.000000 15 O 6.907275 5.308322 1.446635 2.490999 0.000000 16 H 5.898095 5.350736 2.428354 2.712424 3.388984 17 H 5.901302 5.306637 2.428454 3.444912 2.702988 18 H 5.003612 2.912643 2.428454 3.444912 2.702988 19 H 4.952327 2.828998 2.428354 2.712424 3.388984 16 17 18 19 16 H 0.000000 17 H 1.750348 0.000000 18 H 4.396817 3.939396 0.000000 19 H 4.129638 4.396817 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268046 0.6764044 0.6005471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837682085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 -0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545143559 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020648 -0.000012126 0.000078930 2 6 0.000020650 0.000012054 0.000078941 3 6 0.000005365 -0.000018566 -0.000021632 4 6 -0.000016772 0.000008428 -0.000128183 5 6 -0.000016774 -0.000008308 -0.000128204 6 6 0.000005371 0.000018585 -0.000021626 7 6 0.000007127 -0.000010105 0.000166827 8 6 0.000007129 0.000009951 0.000166839 9 1 0.000000385 -0.000001673 -0.000001888 10 1 -0.000011906 -0.000003216 -0.000017492 11 1 -0.000011904 0.000003233 -0.000017491 12 1 0.000000387 0.000001675 -0.000001888 13 16 -0.000051884 -0.000000022 0.000025389 14 8 -0.000230805 0.000000102 -0.000164782 15 8 0.000254351 0.000000035 -0.000101206 16 1 0.000003249 -0.000027264 0.000000993 17 1 0.000006063 -0.000006334 0.000042720 18 1 0.000006063 0.000006285 0.000042727 19 1 0.000003254 0.000027265 0.000001027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254351 RMS 0.000068795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066877097 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.76013 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001428 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 0.697345 -0.732371 -0.667555 2 6 0 0.697551 0.733080 -0.667000 3 6 0 1.846622 1.414226 -0.077037 4 6 0 2.896087 0.724802 0.426894 5 6 0 2.895849 -0.725553 0.426401 6 6 0 1.846170 -1.414293 -0.078022 7 6 0 -0.429489 -1.421258 -1.024184 8 6 0 -0.429081 1.422565 -1.023044 9 1 0 1.828786 2.504109 -0.076979 10 1 0 3.763765 1.230759 0.849148 11 1 0 3.763354 -1.232081 0.848327 12 1 0 1.827975 -2.504169 -0.078699 13 16 0 -1.775472 -0.000078 0.359301 14 8 0 -1.377267 -0.001076 1.724257 15 8 0 -3.084154 0.000217 -0.202325 16 1 0 -0.543406 2.476518 -0.797511 17 1 0 -1.142188 1.090290 -1.771919 18 1 0 -1.142334 -1.088262 -1.773004 19 1 0 -0.544148 -2.475341 -0.799424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465451 0.000000 3 C 2.505480 1.460267 0.000000 4 C 2.855808 2.455654 1.353008 0.000000 5 C 2.455648 2.855811 2.435772 1.450356 0.000000 6 C 1.460262 2.505480 2.828519 2.435774 1.353009 7 C 1.368029 2.457432 3.757358 4.215526 3.694060 8 C 2.457429 1.368012 2.464513 3.694041 4.215503 9 H 3.479043 2.182741 1.090028 2.135170 3.438420 10 H 3.944261 3.456596 2.137034 1.089566 2.181548 11 H 3.456590 3.944264 3.396042 2.181547 1.089567 12 H 2.182738 3.479043 3.918440 3.438422 2.135171 13 S 2.775880 2.776086 3.912827 4.727947 4.727797 14 O 3.249549 3.249917 3.954896 4.524556 4.524248 15 O 3.879801 3.879987 5.131050 6.056751 6.056607 16 H 3.442864 2.143963 2.712891 4.049418 4.855892 17 H 2.815243 2.175565 3.451166 4.612595 4.943242 18 H 2.175567 2.815263 4.251189 4.943238 4.612576 19 H 2.143978 3.442865 4.622376 4.855924 4.049443 6 7 8 9 10 6 C 0.000000 7 C 2.464527 0.000000 8 C 3.757339 2.843823 0.000000 9 H 3.918440 4.626608 2.676329 0.000000 10 H 3.396044 5.303390 4.595851 2.494649 0.000000 11 H 2.137035 4.595869 5.303365 4.307883 2.462840 12 H 1.090028 2.676338 4.626589 5.008278 4.307884 13 S 3.912486 2.396968 2.397406 4.410438 5.695442 14 O 3.954230 3.235603 3.236274 4.449627 5.358492 15 O 5.130729 3.121425 3.121869 5.515629 7.036606 16 H 4.622352 3.906023 1.083860 2.479359 4.776517 17 H 4.251177 2.715680 1.086160 3.701134 5.564000 18 H 3.451146 1.086170 2.715773 4.960764 6.026885 19 H 2.712907 1.083861 3.906010 5.563062 5.917017 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 S 5.695223 4.409892 0.000000 14 O 5.358041 4.448561 1.421856 0.000000 15 O 7.036391 5.515093 1.424104 2.573944 0.000000 16 H 5.916980 5.563037 2.998287 3.632232 3.597459 17 H 6.026893 4.960746 2.476298 3.670094 2.724540 18 H 5.563976 3.701108 2.476233 3.669877 2.724424 19 H 4.776542 2.479364 2.997621 3.631121 3.596741 16 17 18 19 16 H 0.000000 17 H 1.797120 0.000000 18 H 3.744056 2.178552 0.000000 19 H 4.951859 3.743945 1.797128 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898522 0.6992497 0.6531791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4172958008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= -0.014230 0.000020 -0.026969 Rot= 0.999997 0.000016 0.002400 -0.000001 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376738212725E-02 A.U. after 21 cycles NFock= 20 Conv=0.24D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154837 -0.000138660 -0.000147882 2 6 0.000153931 0.000136073 -0.000146335 3 6 -0.000009148 0.000135638 0.000081465 4 6 0.000059286 -0.000023632 0.000115779 5 6 0.000060135 0.000023838 0.000116442 6 6 -0.000010444 -0.000135135 0.000079909 7 6 0.001488707 -0.001537122 -0.002362691 8 6 0.001486575 0.001537347 -0.002361037 9 1 0.000014227 0.000010605 0.000024959 10 1 0.000000561 -0.000009494 0.000013474 11 1 0.000000484 0.000009372 0.000013543 12 1 0.000014306 -0.000010891 0.000024850 13 16 -0.003915514 0.000000777 0.004251722 14 8 0.000247697 0.000001479 0.000982383 15 8 -0.000432784 0.000001316 -0.000400250 16 1 0.000257750 0.000145156 -0.000376202 17 1 0.000084018 0.000108124 0.000234595 18 1 0.000085342 -0.000107982 0.000233938 19 1 0.000260034 -0.000146808 -0.000378662 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251722 RMS 0.000990452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003512 at pt 22 Maximum DWI gradient std dev = 0.052604336 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696033 -0.734529 -0.669140 2 6 0 0.696234 0.735232 -0.668575 3 6 0 1.847617 1.414767 -0.076006 4 6 0 2.895905 0.725585 0.427345 5 6 0 2.895669 -0.726336 0.426852 6 6 0 1.847171 -1.414837 -0.076997 7 6 0 -0.417978 -1.429554 -1.037232 8 6 0 -0.417593 1.430849 -1.036060 9 1 0 1.829640 2.504744 -0.075562 10 1 0 3.764002 1.230411 0.850122 11 1 0 3.763590 -1.231732 0.849308 12 1 0 1.828841 -2.504808 -0.077289 13 16 0 -1.783975 -0.000077 0.368563 14 8 0 -1.376286 -0.001067 1.728728 15 8 0 -3.086183 0.000224 -0.204024 16 1 0 -0.526966 2.487284 -0.820577 17 1 0 -1.147571 1.089668 -1.763720 18 1 0 -1.147705 -1.087643 -1.764814 19 1 0 -0.527650 -2.486130 -0.822578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469761 0.000000 3 C 2.509467 1.462391 0.000000 4 C 2.858959 2.457578 1.351755 0.000000 5 C 2.457572 2.858961 2.436308 1.451921 0.000000 6 C 1.462385 2.509466 2.829604 2.436310 1.351756 7 C 1.363662 2.462453 3.761255 4.215618 3.690300 8 C 2.462449 1.363649 2.460313 3.690288 4.215598 9 H 3.482856 2.183448 1.090125 2.134302 3.439290 10 H 3.947350 3.458734 2.136406 1.089578 2.182204 11 H 3.458728 3.947352 3.395749 2.182205 1.089578 12 H 2.183445 3.482855 3.919620 3.439291 2.134302 13 S 2.786878 2.787072 3.922740 4.736172 4.736024 14 O 3.253036 3.253389 3.956666 4.524737 4.524434 15 O 3.880896 3.881072 5.134170 6.058891 6.058750 16 H 3.449455 2.142197 2.709857 4.046844 4.857763 17 H 2.815080 2.173611 3.453291 4.613353 4.944114 18 H 2.173606 2.815089 4.252773 4.944101 4.613330 19 H 2.142207 3.449461 4.627770 4.857793 4.046858 6 7 8 9 10 6 C 0.000000 7 C 2.460319 0.000000 8 C 3.761235 2.860403 0.000000 9 H 3.919620 4.631986 2.669432 0.000000 10 H 3.395750 5.303439 4.591688 2.494508 0.000000 11 H 2.136406 4.591697 5.303418 4.307760 2.462142 12 H 1.090126 2.669430 4.631966 5.009553 4.307760 13 S 3.922409 2.426028 2.426421 4.419230 5.703161 14 O 3.956016 3.257218 3.257842 4.451125 5.358269 15 O 5.133860 3.139717 3.140119 5.518554 7.039149 16 H 4.627741 3.924339 1.083721 2.471628 4.773193 17 H 4.252771 2.721501 1.085707 3.703526 5.565566 18 H 3.453268 1.085716 2.721571 4.962197 6.027945 19 H 2.709859 1.083724 3.924336 5.569889 5.918519 11 12 13 14 15 11 H 0.000000 12 H 2.494506 0.000000 13 S 5.702944 4.418699 0.000000 14 O 5.357821 4.450085 1.419951 0.000000 15 O 7.038936 5.518035 1.422533 2.580558 0.000000 16 H 5.918485 5.569855 3.030032 3.662266 3.621491 17 H 6.027961 4.962191 2.477738 3.665953 2.716203 18 H 5.565538 3.703501 2.477688 3.665751 2.716104 19 H 4.773202 2.471609 3.029460 3.661268 3.620865 16 17 18 19 16 H 0.000000 17 H 1.796663 0.000000 18 H 3.749267 2.177312 0.000000 19 H 4.973414 3.749184 1.796675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744630 0.6972204 0.6516980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1093951142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000256 0.000000 -0.000267 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.317966800878E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.01D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.36D-09 Max=2.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051481 -0.000357797 -0.000337671 2 6 -0.000052115 0.000357120 -0.000336328 3 6 0.000141070 0.000159900 0.000195668 4 6 0.000024500 0.000083462 0.000164194 5 6 0.000024811 -0.000083499 0.000164242 6 6 0.000141926 -0.000160425 0.000195134 7 6 0.002757778 -0.002285325 -0.003681512 8 6 0.002754781 0.002285270 -0.003675037 9 1 0.000020811 0.000013859 0.000035924 10 1 0.000002391 -0.000010709 0.000024792 11 1 0.000002414 0.000010741 0.000024854 12 1 0.000020925 -0.000013921 0.000035864 13 16 -0.006253256 -0.000000363 0.006831285 14 8 0.000338786 0.000000492 0.001653148 15 8 -0.000713796 0.000001064 -0.000608384 16 1 0.000408353 0.000217776 -0.000587659 17 1 0.000011657 0.000082187 0.000244909 18 1 0.000011775 -0.000082543 0.000244896 19 1 0.000408671 -0.000217291 -0.000588319 ------------------------------------------------------------------- Cartesian Forces: Max 0.006831285 RMS 0.001590429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003098 at pt 14 Maximum DWI gradient std dev = 0.030059139 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48846 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695070 -0.736346 -0.670642 2 6 0 0.695269 0.737048 -0.670072 3 6 0 1.848536 1.415212 -0.075120 4 6 0 2.895804 0.726211 0.427881 5 6 0 2.895569 -0.726962 0.427387 6 6 0 1.848093 -1.415284 -0.076112 7 6 0 -0.406821 -1.437458 -1.050451 8 6 0 -0.406446 1.438755 -1.049259 9 1 0 1.830438 2.505266 -0.074102 10 1 0 3.764137 1.230096 0.851306 11 1 0 3.763727 -1.231416 0.850494 12 1 0 1.829643 -2.505333 -0.075831 13 16 0 -1.792553 -0.000078 0.377971 14 8 0 -1.375441 -0.001067 1.733415 15 8 0 -3.088204 0.000227 -0.205658 16 1 0 -0.509541 2.497923 -0.845121 17 1 0 -1.151617 1.089958 -1.757055 18 1 0 -1.151750 -1.087938 -1.758156 19 1 0 -0.510216 -2.496759 -0.847144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473394 0.000000 3 C 2.512833 1.464206 0.000000 4 C 2.861652 2.459263 1.350742 0.000000 5 C 2.459258 2.861654 2.436740 1.453173 0.000000 6 C 1.464201 2.512832 2.830497 2.436741 1.350743 7 C 1.360139 2.467341 3.765055 4.215954 3.687085 8 C 2.467337 1.360129 2.456511 3.687075 4.215936 9 H 3.486111 2.184121 1.090205 2.133549 3.439956 10 H 3.949986 3.460583 2.135898 1.089583 2.182703 11 H 3.460578 3.949988 3.395491 2.182703 1.089583 12 H 2.184118 3.486110 3.920591 3.439957 2.133549 13 S 2.798205 2.798394 3.932667 4.744542 4.744395 14 O 3.256861 3.257209 3.958621 4.525140 4.524838 15 O 3.882257 3.882430 5.137181 6.061088 6.060948 16 H 3.455724 2.140769 2.706602 4.044240 4.859417 17 H 2.815304 2.171881 3.454796 4.613879 4.944967 18 H 2.171877 2.815312 4.254420 4.944956 4.613859 19 H 2.140777 3.455729 4.632846 4.859445 4.044254 6 7 8 9 10 6 C 0.000000 7 C 2.456515 0.000000 8 C 3.765036 2.876213 0.000000 9 H 3.920591 4.637204 2.663086 0.000000 10 H 3.395492 5.303717 4.587968 2.494320 0.000000 11 H 2.135898 4.587975 5.303698 4.307584 2.461512 12 H 1.090205 2.663083 4.637185 5.010600 4.307584 13 S 3.932340 2.454935 2.455304 4.428000 5.710882 14 O 3.957975 3.278926 3.279529 4.452695 5.358091 15 O 5.136875 3.157599 3.157982 5.521374 7.041614 16 H 4.632818 3.942073 1.083577 2.463743 4.769652 17 H 4.254418 2.727974 1.085318 3.705142 5.566671 18 H 3.454777 1.085325 2.728037 4.963930 6.028973 19 H 2.706603 1.083579 3.942067 5.576425 5.919821 11 12 13 14 15 11 H 0.000000 12 H 2.494318 0.000000 13 S 5.710666 4.427476 0.000000 14 O 5.357644 4.451661 1.418172 0.000000 15 O 7.041403 5.520861 1.421033 2.587192 0.000000 16 H 5.919789 5.576394 3.063018 3.693722 3.646492 17 H 6.028988 4.963924 2.481394 3.663853 2.710115 18 H 5.566646 3.705122 2.481351 3.663658 2.710020 19 H 4.769660 2.463724 3.062469 3.692747 3.645884 16 17 18 19 16 H 0.000000 17 H 1.796177 0.000000 18 H 3.755591 2.177896 0.000000 19 H 4.994683 3.755513 1.796187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592413 0.6951112 0.6502261 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7973950508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237871559585E-02 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080819 -0.000412006 -0.000430206 2 6 -0.000081293 0.000411612 -0.000428905 3 6 0.000208443 0.000146939 0.000221443 4 6 0.000027892 0.000103871 0.000216597 5 6 0.000028162 -0.000103925 0.000216595 6 6 0.000209166 -0.000147466 0.000221078 7 6 0.003405134 -0.002601348 -0.004504497 8 6 0.003402362 0.002602347 -0.004497979 9 1 0.000022931 0.000012914 0.000043128 10 1 0.000000785 -0.000010497 0.000036456 11 1 0.000000812 0.000010516 0.000036502 12 1 0.000023028 -0.000012978 0.000043086 13 16 -0.007671635 -0.000000712 0.008439445 14 8 0.000337214 -0.000000230 0.002128579 15 8 -0.000877156 0.000000851 -0.000697632 16 1 0.000514776 0.000253184 -0.000739344 17 1 0.000007566 0.000089730 0.000217865 18 1 0.000007627 -0.000089901 0.000217707 19 1 0.000515005 -0.000252901 -0.000739919 ------------------------------------------------------------------- Cartesian Forces: Max 0.008439445 RMS 0.001947331 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002221 at pt 67 Maximum DWI gradient std dev = 0.016363193 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73271 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694440 -0.737848 -0.672100 2 6 0 0.694638 0.738550 -0.671526 3 6 0 1.849400 1.415547 -0.074372 4 6 0 2.895782 0.726699 0.428512 5 6 0 2.895547 -0.727450 0.428018 6 6 0 1.848959 -1.415620 -0.075364 7 6 0 -0.395977 -1.444853 -1.063875 8 6 0 -0.395609 1.446153 -1.062665 9 1 0 1.831176 2.505662 -0.072629 10 1 0 3.764168 1.229827 0.852719 11 1 0 3.763759 -1.231147 0.851908 12 1 0 1.830384 -2.505731 -0.074359 13 16 0 -1.801194 -0.000079 0.387525 14 8 0 -1.374790 -0.001068 1.738350 15 8 0 -3.090225 0.000228 -0.207174 16 1 0 -0.491344 2.508193 -0.870955 17 1 0 -1.154261 1.090972 -1.752116 18 1 0 -1.154394 -1.088952 -1.753223 19 1 0 -0.492013 -2.507018 -0.872998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476398 0.000000 3 C 2.515615 1.465740 0.000000 4 C 2.863940 2.460744 1.349933 0.000000 5 C 2.460740 2.863941 2.437059 1.454149 0.000000 6 C 1.465736 2.515614 2.831168 2.437061 1.349934 7 C 1.357333 2.471968 3.768650 4.216460 3.684365 8 C 2.471964 1.357324 2.453106 3.684356 4.216444 9 H 3.488824 2.184739 1.090269 2.132894 3.440429 10 H 3.952221 3.462181 2.135492 1.089580 2.183073 11 H 3.462176 3.952223 3.395254 2.183073 1.089580 12 H 2.184737 3.488823 3.921324 3.440430 2.132895 13 S 2.809857 2.810042 3.942611 4.753049 4.752903 14 O 3.261108 3.261452 3.960828 4.525827 4.525525 15 O 3.883890 3.884061 5.140103 6.063344 6.063205 16 H 3.461561 2.139617 2.703240 4.041653 4.860839 17 H 2.815797 2.170323 3.455743 4.614183 4.945766 18 H 2.170320 2.815804 4.256036 4.945755 4.614166 19 H 2.139624 3.461566 4.637514 4.860865 4.041667 6 7 8 9 10 6 C 0.000000 7 C 2.453109 0.000000 8 C 3.768633 2.891006 0.000000 9 H 3.921324 4.642128 2.657312 0.000000 10 H 3.395255 5.304154 4.584675 2.494090 0.000000 11 H 2.135492 4.584681 5.304137 4.307365 2.460974 12 H 1.090270 2.657308 4.642109 5.011394 4.307365 13 S 3.942289 2.483660 2.484009 4.436732 5.718595 14 O 3.960186 3.300766 3.301352 4.454387 5.358016 15 O 5.139799 3.175086 3.175455 5.524083 7.044004 16 H 4.637488 3.958899 1.083442 2.455897 4.765990 17 H 4.256035 2.734790 1.084919 3.706058 5.567351 18 H 3.455727 1.084925 2.734846 4.965811 6.029920 19 H 2.703241 1.083444 3.958891 5.582540 5.920911 11 12 13 14 15 11 H 0.000000 12 H 2.494088 0.000000 13 S 5.718381 4.436213 0.000000 14 O 5.357570 4.453357 1.416528 0.000000 15 O 7.043794 5.523574 1.419601 2.593797 0.000000 16 H 5.920880 5.582510 3.096918 3.726304 3.672148 17 H 6.029934 4.965808 2.487363 3.663951 2.706386 18 H 5.567330 3.706042 2.487327 3.663761 2.706293 19 H 4.765999 2.455881 3.096388 3.725348 3.671554 16 17 18 19 16 H 0.000000 17 H 1.795667 0.000000 18 H 3.762643 2.179924 0.000000 19 H 5.015211 3.762572 1.795677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442319 0.6929157 0.6487708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4826742640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146050636340E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.11D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048374 -0.000396931 -0.000487901 2 6 -0.000048760 0.000396698 -0.000486717 3 6 0.000241409 0.000113589 0.000211661 4 6 0.000040204 0.000096414 0.000264088 5 6 0.000040432 -0.000096513 0.000264073 6 6 0.000241989 -0.000114068 0.000211429 7 6 0.003698610 -0.002620397 -0.004952281 8 6 0.003696114 0.002622060 -0.004946053 9 1 0.000022620 0.000010017 0.000046242 10 1 -0.000001737 -0.000009255 0.000046634 11 1 -0.000001713 0.000009263 0.000046668 12 1 0.000022697 -0.000010078 0.000046215 13 16 -0.008400921 -0.000000966 0.009318244 14 8 0.000257654 -0.000000751 0.002441418 15 8 -0.000956904 0.000000643 -0.000691808 16 1 0.000577229 0.000255345 -0.000832028 17 1 0.000020985 0.000096665 0.000166441 18 1 0.000021031 -0.000096766 0.000166252 19 1 0.000577434 -0.000254970 -0.000832577 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318244 RMS 0.002128969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001575 at pt 45 Maximum DWI gradient std dev = 0.011084648 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97697 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694113 -0.739083 -0.673575 2 6 0 0.694310 0.739785 -0.672999 3 6 0 1.850230 1.415774 -0.073741 4 6 0 2.895824 0.727080 0.429245 5 6 0 2.895589 -0.727831 0.428751 6 6 0 1.849790 -1.415849 -0.074734 7 6 0 -0.385383 -1.451662 -1.077506 8 6 0 -0.385022 1.452967 -1.076280 9 1 0 1.831857 2.505938 -0.071168 10 1 0 3.764102 1.229606 0.854360 11 1 0 3.763694 -1.230926 0.853550 12 1 0 1.831067 -2.506009 -0.072898 13 16 0 -1.809874 -0.000080 0.397209 14 8 0 -1.374394 -0.001070 1.743537 15 8 0 -3.092241 0.000229 -0.208530 16 1 0 -0.472640 2.517880 -0.897795 17 1 0 -1.155644 1.092423 -1.748849 18 1 0 -1.155777 -1.090404 -1.749961 19 1 0 -0.473302 -2.516691 -0.899857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478869 0.000000 3 C 2.517900 1.467046 0.000000 4 C 2.865899 2.462065 1.349282 0.000000 5 C 2.462062 2.865900 2.437277 1.454911 0.000000 6 C 1.467042 2.517899 2.831624 2.437278 1.349282 7 C 1.355079 2.476248 3.771963 4.217052 3.682054 8 C 2.476244 1.355072 2.450065 3.682046 4.217037 9 H 3.491063 2.185294 1.090321 2.132316 3.440742 10 H 3.954132 3.463578 2.135167 1.089570 2.183350 11 H 3.463575 3.954134 3.395031 2.183350 1.089571 12 H 2.185293 3.491062 3.921830 3.440743 2.132317 13 S 2.821818 2.821999 3.952569 4.761657 4.761513 14 O 3.265855 3.266197 3.963350 4.526844 4.526544 15 O 3.885786 3.885955 5.142953 6.065640 6.065502 16 H 3.466900 2.138673 2.699894 4.039127 4.862029 17 H 2.816421 2.168902 3.456273 4.614321 4.946490 18 H 2.168900 2.816427 4.257549 4.946479 4.614306 19 H 2.138680 3.466904 4.641719 4.862054 4.039140 6 7 8 9 10 6 C 0.000000 7 C 2.450068 0.000000 8 C 3.771947 2.904629 0.000000 9 H 3.921830 4.646662 2.652084 0.000000 10 H 3.395031 5.304671 4.581756 2.493831 0.000000 11 H 2.135166 4.581761 5.304655 4.307116 2.460532 12 H 1.090322 2.652081 4.646645 5.011947 4.307116 13 S 3.952249 2.512181 2.512512 4.445414 5.726284 14 O 3.962710 3.322746 3.323318 4.456264 5.358109 15 O 5.142651 3.192208 3.192565 5.526680 7.046315 16 H 4.641695 3.974566 1.083316 2.448298 4.762319 17 H 4.257549 2.741601 1.084527 3.706454 5.567712 18 H 3.456260 1.084533 2.741650 4.967694 6.030767 19 H 2.699896 1.083317 3.974557 5.588138 5.921792 11 12 13 14 15 11 H 0.000000 12 H 2.493830 0.000000 13 S 5.726071 4.444900 0.000000 14 O 5.357664 4.455236 1.415006 0.000000 15 O 7.046106 5.526174 1.418233 2.600301 0.000000 16 H 5.921763 5.588110 3.131350 3.759641 3.698103 17 H 6.030781 4.967692 2.495424 3.666106 2.704788 18 H 5.567694 3.706443 2.495394 3.665920 2.704697 19 H 4.762328 2.448284 3.130836 3.758702 3.697521 16 17 18 19 16 H 0.000000 17 H 1.795192 0.000000 18 H 3.769956 2.182827 0.000000 19 H 5.034571 3.769892 1.795200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294702 0.6906362 0.6473386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1669700350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.491510450104E-03 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017256 -0.000349873 -0.000533598 2 6 0.000016938 0.000349771 -0.000532555 3 6 0.000255123 0.000074371 0.000185880 4 6 0.000053459 0.000078710 0.000306089 5 6 0.000053637 -0.000078859 0.000306077 6 6 0.000255568 -0.000074783 0.000185741 7 6 0.003763303 -0.002450150 -0.005138789 8 6 0.003761074 0.002452298 -0.005133088 9 1 0.000021128 0.000006528 0.000046277 10 1 -0.000004507 -0.000007570 0.000055056 11 1 -0.000004486 0.000007566 0.000055084 12 1 0.000021185 -0.000006583 0.000046265 13 16 -0.008639837 -0.000001114 0.009674402 14 8 0.000121292 -0.000001133 0.002631699 15 8 -0.000979952 0.000000430 -0.000617628 16 1 0.000601877 0.000234808 -0.000875424 17 1 0.000042414 0.000097596 0.000107321 18 1 0.000042453 -0.000097643 0.000107133 19 1 0.000602073 -0.000234371 -0.000875943 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674402 RMS 0.002189526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001110 at pt 45 Maximum DWI gradient std dev = 0.008581177 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.22123 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694084 -0.740095 -0.675134 2 6 0 0.694280 0.740797 -0.674555 3 6 0 1.851045 1.415905 -0.073211 4 6 0 2.895915 0.727376 0.430089 5 6 0 2.895681 -0.728127 0.429595 6 6 0 1.850606 -1.415981 -0.074204 7 6 0 -0.374993 -1.457824 -1.091354 8 6 0 -0.374638 1.459134 -1.090113 9 1 0 1.832489 2.506106 -0.069736 10 1 0 3.763940 1.229431 0.856239 11 1 0 3.763532 -1.230752 0.855430 12 1 0 1.831701 -2.506178 -0.071467 13 16 0 -1.818570 -0.000081 0.407012 14 8 0 -1.374317 -0.001073 1.748985 15 8 0 -3.094254 0.000230 -0.209680 16 1 0 -0.453704 2.526803 -0.925367 17 1 0 -1.155868 1.094044 -1.747201 18 1 0 -1.156001 -1.092023 -1.748320 19 1 0 -0.454362 -2.525600 -0.927446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480891 0.000000 3 C 2.519763 1.468159 0.000000 4 C 2.867586 2.463253 1.348754 0.000000 5 C 2.463250 2.867586 2.437407 1.455503 0.000000 6 C 1.468156 2.519762 2.831886 2.437408 1.348754 7 C 1.353255 2.480120 3.774940 4.217668 3.680088 8 C 2.480117 1.353249 2.447370 3.680081 4.217655 9 H 3.492891 2.185782 1.090364 2.131802 3.440926 10 H 3.955775 3.464810 2.134905 1.089556 2.183560 11 H 3.464807 3.955776 3.394816 2.183561 1.089556 12 H 2.185781 3.492891 3.922131 3.440927 2.131802 13 S 2.834094 2.834273 3.962537 4.770335 4.770191 14 O 3.271206 3.271545 3.966255 4.528245 4.527944 15 O 3.887960 3.888128 5.145749 6.067962 6.067825 16 H 3.471694 2.137895 2.696690 4.036725 4.863011 17 H 2.817040 2.167580 3.456496 4.614324 4.947100 18 H 2.167578 2.817044 4.258875 4.947089 4.614310 19 H 2.137901 3.471697 4.645437 4.863035 4.036738 6 7 8 9 10 6 C 0.000000 7 C 2.447373 0.000000 8 C 3.774926 2.916958 0.000000 9 H 3.922131 4.650743 2.647400 0.000000 10 H 3.394816 5.305208 4.579179 2.493558 0.000000 11 H 2.134905 4.579184 5.305193 4.306851 2.460183 12 H 1.090365 2.647397 4.650728 5.012284 4.306851 13 S 3.962221 2.540478 2.540793 4.454042 5.733928 14 O 3.965616 3.344891 3.345450 4.458396 5.358434 15 O 5.145449 3.208995 3.209341 5.529177 7.048542 16 H 4.645414 3.988859 1.083195 2.441150 4.758763 17 H 4.258876 2.748077 1.084148 3.706493 5.567831 18 H 3.456486 1.084153 2.748120 4.969431 6.031475 19 H 2.696693 1.083196 3.988850 5.593158 5.922488 11 12 13 14 15 11 H 0.000000 12 H 2.493557 0.000000 13 S 5.733716 4.453531 0.000000 14 O 5.357988 4.457370 1.413596 0.000000 15 O 7.048334 5.528672 1.416926 2.606637 0.000000 16 H 5.922461 5.593132 3.165950 3.793395 3.724014 17 H 6.031489 4.969431 2.505378 3.670193 2.705132 18 H 5.567815 3.706484 2.505352 3.670010 2.705042 19 H 4.758772 2.441139 3.165453 3.792471 3.723444 16 17 18 19 16 H 0.000000 17 H 1.794783 0.000000 18 H 3.777086 2.186067 0.000000 19 H 5.052404 3.777027 1.794791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149726 0.6882724 0.6459329 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8513919162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.482884247390E-03 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.02D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099690 -0.000293188 -0.000579757 2 6 0.000099415 0.000293209 -0.000578852 3 6 0.000259051 0.000038297 0.000154566 4 6 0.000063178 0.000059673 0.000342678 5 6 0.000063300 -0.000059872 0.000342681 6 6 0.000259369 -0.000038637 0.000154486 7 6 0.003682398 -0.002167193 -0.005142001 8 6 0.003680433 0.002169675 -0.005136963 9 1 0.000019172 0.000003275 0.000044239 10 1 -0.000007259 -0.000005831 0.000061902 11 1 -0.000007244 0.000005815 0.000061927 12 1 0.000019210 -0.000003321 0.000044235 13 16 -0.008533941 -0.000001171 0.009659557 14 8 -0.000053417 -0.000001414 0.002730592 15 8 -0.000966226 0.000000211 -0.000497204 16 1 0.000596169 0.000200598 -0.000879327 17 1 0.000065149 0.000090638 0.000048610 18 1 0.000065189 -0.000090642 0.000048437 19 1 0.000596365 -0.000200122 -0.000879807 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659557 RMS 0.002167512 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= -0.0001827547 Current lowest Hessian eigenvalue = 0.0000546772 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007304291 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.46550 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694365 -0.740918 -0.676846 2 6 0 0.694561 0.741621 -0.676264 3 6 0 1.851860 1.415955 -0.072769 4 6 0 2.896042 0.727606 0.431056 5 6 0 2.895808 -0.728359 0.430563 6 6 0 1.851422 -1.416032 -0.073762 7 6 0 -0.364778 -1.463284 -1.105425 8 6 0 -0.364428 1.464602 -1.104172 9 1 0 1.833080 2.506183 -0.068348 10 1 0 3.763679 1.229299 0.858375 11 1 0 3.763271 -1.230620 0.857567 12 1 0 1.832293 -2.506257 -0.070079 13 16 0 -1.827258 -0.000082 0.416923 14 8 0 -1.374627 -0.001076 1.754712 15 8 0 -3.096267 0.000230 -0.210581 16 1 0 -0.434813 2.534820 -0.953401 17 1 0 -1.155013 1.095583 -1.747130 18 1 0 -1.155145 -1.093560 -1.748253 19 1 0 -0.435465 -2.533601 -0.955496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482539 0.000000 3 C 2.521270 1.469107 0.000000 4 C 2.869040 2.464320 1.348324 0.000000 5 C 2.464318 2.869041 2.437468 1.455965 0.000000 6 C 1.469105 2.521269 2.831987 2.437469 1.348325 7 C 1.351768 2.483542 3.777550 4.218261 3.678423 8 C 2.483539 1.351763 2.445013 3.678417 4.218249 9 H 3.494368 2.186200 1.090399 2.131344 3.441012 10 H 3.957189 3.465896 2.134695 1.089537 2.183724 11 H 3.465893 3.957191 3.394610 2.183724 1.089538 12 H 2.186199 3.494367 3.922262 3.441013 2.131344 13 S 2.846710 2.846885 3.972514 4.779047 4.778904 14 O 3.277281 3.277618 3.969620 4.530083 4.529782 15 O 3.890449 3.890616 5.148517 6.070299 6.070162 16 H 3.475915 2.137254 2.693742 4.034518 4.863818 17 H 2.817524 2.166325 3.456503 4.614212 4.947551 18 H 2.166324 2.817527 4.259929 4.947540 4.614199 19 H 2.137259 3.475918 4.648662 4.863840 4.034531 6 7 8 9 10 6 C 0.000000 7 C 2.445016 0.000000 8 C 3.777537 2.927886 0.000000 9 H 3.922261 4.654329 2.643268 0.000000 10 H 3.394611 5.305721 4.576923 2.493283 0.000000 11 H 2.134694 4.576927 5.305709 4.306583 2.459920 12 H 1.090399 2.643266 4.654315 5.012441 4.306584 13 S 3.972200 2.568532 2.568833 4.462615 5.741501 14 O 3.968981 3.367229 3.367778 4.460861 5.359051 15 O 5.148217 3.225469 3.225807 5.531590 7.050683 16 H 4.648641 4.001606 1.083076 2.434642 4.755445 17 H 4.259932 2.753917 1.083787 3.706320 5.567771 18 H 3.456495 1.083792 2.753954 4.970888 6.032000 19 H 2.693747 1.083076 4.001597 5.597567 5.923037 11 12 13 14 15 11 H 0.000000 12 H 2.493282 0.000000 13 S 5.741290 4.462107 0.000000 14 O 5.358605 4.459835 1.412287 0.000000 15 O 7.050475 5.531086 1.415678 2.612742 0.000000 16 H 5.923011 5.597543 3.200378 3.827257 3.749568 17 H 6.032014 4.970890 2.517046 3.676110 2.707258 18 H 5.567756 3.706315 2.517026 3.675929 2.707170 19 H 4.755455 2.434633 3.199897 3.826348 3.749009 16 17 18 19 16 H 0.000000 17 H 1.794462 0.000000 18 H 3.783624 2.189143 0.000000 19 H 5.068422 3.783571 1.794470 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007432 0.6858230 0.6445554 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5365937216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143218961648E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190394 -0.000237946 -0.000631518 2 6 0.000190171 0.000238110 -0.000630733 3 6 0.000258502 0.000010216 0.000122232 4 6 0.000067318 0.000042961 0.000374421 5 6 0.000067393 -0.000043212 0.000374436 6 6 0.000258718 -0.000010489 0.000122194 7 6 0.003509410 -0.001826243 -0.005016794 8 6 0.003507672 0.001828925 -0.005012474 9 1 0.000017151 0.000000693 0.000040926 10 1 -0.000009956 -0.000004279 0.000067563 11 1 -0.000009951 0.000004252 0.000067585 12 1 0.000017173 -0.000000735 0.000040929 13 16 -0.008190044 -0.000001166 0.009384671 14 8 -0.000250723 -0.000001613 0.002762558 15 8 -0.000930319 -0.000000002 -0.000348425 16 1 0.000567572 0.000159992 -0.000853147 17 1 0.000085861 0.000076580 -0.000005354 18 1 0.000085895 -0.000076538 -0.000005503 19 1 0.000567764 -0.000159506 -0.000853569 ------------------------------------------------------------------- Cartesian Forces: Max 0.009384671 RMS 0.002090306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006529773 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70976 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694983 -0.741584 -0.678784 2 6 0 0.695178 0.742287 -0.678200 3 6 0 1.852693 1.415944 -0.072410 4 6 0 2.896188 0.727786 0.432164 5 6 0 2.895955 -0.728539 0.431670 6 6 0 1.852255 -1.416022 -0.073403 7 6 0 -0.354721 -1.467999 -1.119722 8 6 0 -0.354375 1.469324 -1.118457 9 1 0 1.833641 2.506191 -0.067012 10 1 0 3.763308 1.229203 0.860801 11 1 0 3.762901 -1.230525 0.859993 12 1 0 1.832854 -2.506266 -0.068743 13 16 0 -1.835911 -0.000083 0.426927 14 8 0 -1.375397 -0.001079 1.760737 15 8 0 -3.098287 0.000230 -0.211184 16 1 0 -0.416232 2.541820 -0.981639 17 1 0 -1.153140 1.096816 -1.748599 18 1 0 -1.153271 -1.094790 -1.749727 19 1 0 -0.416878 -2.540585 -0.983749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483871 0.000000 3 C 2.522481 1.469910 0.000000 4 C 2.870289 2.465272 1.347975 0.000000 5 C 2.465270 2.870289 2.437478 1.456326 0.000000 6 C 1.469909 2.522480 2.831966 2.437479 1.347976 7 C 1.350549 2.486482 3.779771 4.218795 3.677024 8 C 2.486480 1.350545 2.442993 3.677019 4.218785 9 H 3.495547 2.186551 1.090427 2.130940 3.441028 10 H 3.958401 3.466848 2.134527 1.089516 2.183852 11 H 3.466846 3.958403 3.394417 2.183853 1.089516 12 H 2.186551 3.495546 3.922262 3.441029 2.130941 13 S 2.859694 2.859866 3.982496 4.787754 4.787612 14 O 3.284217 3.284553 3.973530 4.532415 4.532114 15 O 3.893307 3.893473 5.151282 6.072641 6.072504 16 H 3.479549 2.136732 2.691154 4.032577 4.864491 17 H 2.817761 2.165115 3.456368 4.613997 4.947793 18 H 2.165113 2.817762 4.260633 4.947782 4.613985 19 H 2.136737 3.479552 4.651410 4.864511 4.032590 6 7 8 9 10 6 C 0.000000 7 C 2.442996 0.000000 8 C 3.779759 2.937324 0.000000 9 H 3.922262 4.657393 2.639705 0.000000 10 H 3.394418 5.306179 4.574979 2.493021 0.000000 11 H 2.134527 4.574983 5.306167 4.306325 2.459728 12 H 1.090427 2.639704 4.657380 5.012458 4.306325 13 S 3.982183 2.596310 2.596598 4.471130 5.748969 14 O 3.972891 3.389790 3.390328 4.463742 5.360016 15 O 5.150983 3.241650 3.241980 5.533944 7.052731 16 H 4.651390 4.012667 1.082955 2.428937 4.752483 17 H 4.260637 2.758847 1.083451 3.706067 5.567580 18 H 3.456362 1.083455 2.758879 4.971944 6.032292 19 H 2.691159 1.082955 4.012658 5.601356 5.923481 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 S 5.748759 4.470624 0.000000 14 O 5.359569 4.462715 1.411072 0.000000 15 O 7.052523 5.533441 1.414489 2.618554 0.000000 16 H 5.923457 5.601333 3.234319 3.860953 3.774480 17 H 6.032306 4.971948 2.530273 3.683777 2.711041 18 H 5.567567 3.706064 2.530257 3.683598 2.710954 19 H 4.752493 2.428931 3.233854 3.860058 3.773931 16 17 18 19 16 H 0.000000 17 H 1.794240 0.000000 18 H 3.789210 2.191605 0.000000 19 H 5.082405 3.789163 1.794247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867788 0.6832863 0.6432069 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2229003678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233665372929E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283831 -0.000188996 -0.000689425 2 6 0.000283641 0.000189282 -0.000688756 3 6 0.000256517 -0.000008106 0.000090144 4 6 0.000065162 0.000029756 0.000402047 5 6 0.000065186 -0.000030053 0.000402074 6 6 0.000256634 0.000007902 0.000090118 7 6 0.003280200 -0.001466649 -0.004802539 8 6 0.003278683 0.001469441 -0.004798943 9 1 0.000015332 -0.000001062 0.000036839 10 1 -0.000012675 -0.000003049 0.000072423 11 1 -0.000012676 0.000003012 0.000072444 12 1 0.000015339 0.000001030 0.000036843 13 16 -0.007687289 -0.000001092 0.008931714 14 8 -0.000457423 -0.000001760 0.002746379 15 8 -0.000882672 -0.000000212 -0.000185524 16 1 0.000523076 0.000118515 -0.000805334 17 1 0.000102917 0.000057350 -0.000052344 18 1 0.000102953 -0.000057280 -0.000052460 19 1 0.000523262 -0.000118028 -0.000805698 ------------------------------------------------------------------- Cartesian Forces: Max 0.008931714 RMS 0.001977654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006028929 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95402 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.695972 -0.742118 -0.681024 2 6 0 0.696166 0.742823 -0.680438 3 6 0 1.853560 1.415894 -0.072134 4 6 0 2.896337 0.727928 0.433430 5 6 0 2.896103 -0.728682 0.432937 6 6 0 1.853123 -1.415972 -0.073128 7 6 0 -0.344816 -1.471934 -1.134232 8 6 0 -0.344475 1.473267 -1.132957 9 1 0 1.834184 2.506151 -0.065742 10 1 0 3.762809 1.229135 0.863561 11 1 0 3.762402 -1.230458 0.862754 12 1 0 1.833397 -2.506227 -0.067473 13 16 0 -1.844496 -0.000085 0.437004 14 8 0 -1.376701 -0.001084 1.767085 15 8 0 -3.100325 0.000229 -0.211444 16 1 0 -0.398207 2.547731 -1.009827 17 1 0 -1.150297 1.097547 -1.751573 18 1 0 -1.150428 -1.095517 -1.752704 19 1 0 -0.398848 -2.546480 -1.011951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484941 0.000000 3 C 2.523445 1.470585 0.000000 4 C 2.871350 2.466105 1.347693 0.000000 5 C 2.466104 2.871350 2.437457 1.456610 0.000000 6 C 1.470583 2.523444 2.831866 2.437458 1.347693 7 C 1.349544 2.488919 3.781595 4.219245 3.675867 8 C 2.488917 1.349540 2.441311 3.675862 4.219236 9 H 3.496477 2.186839 1.090448 2.130591 3.441002 10 H 3.959428 3.467670 2.134394 1.089493 2.183956 11 H 3.467668 3.959429 3.394241 2.183956 1.089493 12 H 2.186838 3.496476 3.922176 3.441003 2.130592 13 S 2.873078 2.873248 3.992472 4.796406 4.796264 14 O 3.292164 3.292498 3.978082 4.535300 4.534998 15 O 3.896596 3.896762 5.154076 6.074979 6.074841 16 H 3.482592 2.136316 2.689011 4.030967 4.865073 17 H 2.817651 2.163929 3.456157 4.613687 4.947783 18 H 2.163927 2.817651 4.260921 4.947771 4.613676 19 H 2.136320 3.482595 4.653709 4.865091 4.030979 6 7 8 9 10 6 C 0.000000 7 C 2.441313 0.000000 8 C 3.781585 2.945201 0.000000 9 H 3.922176 4.659922 2.636732 0.000000 10 H 3.394242 5.306556 4.573344 2.492784 0.000000 11 H 2.134394 4.573347 5.306546 4.306086 2.459593 12 H 1.090448 2.636731 4.659910 5.012379 4.306087 13 S 3.992162 2.623769 2.624044 4.479582 5.756284 14 O 3.977443 3.412598 3.413128 4.467131 5.361376 15 O 5.153776 3.257550 3.257873 5.536268 7.054677 16 H 4.653691 4.021944 1.082830 2.424169 4.749983 17 H 4.260926 2.762633 1.083144 3.705849 5.567303 18 H 3.456152 1.083147 2.762662 4.972501 6.032309 19 H 2.689016 1.082830 4.021936 5.604536 5.923867 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 S 5.756073 4.479079 0.000000 14 O 5.360928 4.466103 1.409946 0.000000 15 O 7.054468 5.535763 1.413363 2.624016 0.000000 16 H 5.923845 5.604515 3.267482 3.894246 3.798503 17 H 6.032324 4.972506 2.544912 3.693129 2.716379 18 H 5.567291 3.705850 2.544902 3.692952 2.716292 19 H 4.749993 2.424165 3.267032 3.893363 3.797963 16 17 18 19 16 H 0.000000 17 H 1.794118 0.000000 18 H 3.793542 2.193065 0.000000 19 H 5.094212 3.793501 1.794124 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730716 0.6806614 0.6418870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9104137753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318443055357E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375297 -0.000147880 -0.000751195 2 6 0.000375145 0.000148315 -0.000750633 3 6 0.000254823 -0.000017100 0.000057880 4 6 0.000056754 0.000020104 0.000426266 5 6 0.000056737 -0.000020442 0.000426300 6 6 0.000254862 0.000016951 0.000057855 7 6 0.003019949 -0.001116802 -0.004528459 8 6 0.003018638 0.001119605 -0.004525553 9 1 0.000013889 -0.000002016 0.000032187 10 1 -0.000015506 -0.000002178 0.000076784 11 1 -0.000015514 0.000002131 0.000076804 12 1 0.000013885 0.000001990 0.000032192 13 16 -0.007085315 -0.000000971 0.008362532 14 8 -0.000662620 -0.000001865 0.002696113 15 8 -0.000830482 -0.000000412 -0.000019746 16 1 0.000468941 0.000080071 -0.000743271 17 1 0.000115684 0.000035411 -0.000091201 18 1 0.000115719 -0.000035314 -0.000091284 19 1 0.000469114 -0.000079600 -0.000743572 ------------------------------------------------------------------- Cartesian Forces: Max 0.008362532 RMS 0.001844062 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 45 Maximum DWI gradient std dev = 0.005659285 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19827 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697368 -0.742542 -0.683640 2 6 0 0.697562 0.743248 -0.683052 3 6 0 1.854480 1.415826 -0.071954 4 6 0 2.896467 0.728040 0.434879 5 6 0 2.896234 -0.728795 0.434385 6 6 0 1.854043 -1.415905 -0.072948 7 6 0 -0.335070 -1.475068 -1.148931 8 6 0 -0.334734 1.476412 -1.147647 9 1 0 1.834728 2.506085 -0.064562 10 1 0 3.762156 1.229086 0.866713 11 1 0 3.761748 -1.230412 0.865907 12 1 0 1.833941 -2.506162 -0.066293 13 16 0 -1.852971 -0.000086 0.447126 14 8 0 -1.378615 -0.001089 1.773780 15 8 0 -3.102394 0.000228 -0.211313 16 1 0 -0.380962 2.552523 -1.037722 17 1 0 -1.146538 1.097624 -1.756005 18 1 0 -1.146667 -1.095589 -1.757138 19 1 0 -0.381597 -2.551254 -1.039858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485790 0.000000 3 C 2.524207 1.471143 0.000000 4 C 2.872234 2.466817 1.347467 0.000000 5 C 2.466815 2.872235 2.437423 1.456836 0.000000 6 C 1.471142 2.524206 2.831732 2.437424 1.347467 7 C 1.348711 2.490843 3.783026 4.219594 3.674934 8 C 2.490841 1.348708 2.439968 3.674930 4.219587 9 H 3.497201 2.187069 1.090462 2.130299 3.440958 10 H 3.960281 3.468363 2.134290 1.089470 2.184039 11 H 3.468361 3.960283 3.394087 2.184039 1.089470 12 H 2.187069 3.497201 3.922046 3.440959 2.130299 13 S 2.886885 2.887052 4.002430 4.804944 4.804802 14 O 3.301268 3.301602 3.983377 4.538790 4.538487 15 O 3.900384 3.900549 5.156932 6.077303 6.077165 16 H 3.485057 2.135997 2.687376 4.029744 4.865610 17 H 2.817120 2.162756 3.455921 4.613291 4.947486 18 H 2.162755 2.817120 4.260744 4.947474 4.613281 19 H 2.136001 3.485060 4.655600 4.865627 4.029755 6 7 8 9 10 6 C 0.000000 7 C 2.439971 0.000000 8 C 3.783017 2.951480 0.000000 9 H 3.922046 4.661916 2.634362 0.000000 10 H 3.394088 5.306838 4.572015 2.492584 0.000000 11 H 2.134290 4.572018 5.306830 4.305877 2.459498 12 H 1.090462 2.634363 4.661906 5.012247 4.305878 13 S 4.002121 2.650848 2.651111 4.487967 5.763381 14 O 3.982736 3.435672 3.436194 4.471129 5.363173 15 O 5.156631 3.273180 3.273497 5.538595 7.056506 16 H 4.655584 4.029388 1.082699 2.420430 4.748029 17 H 4.260751 2.765098 1.082869 3.705764 5.566974 18 H 3.455917 1.082872 2.765122 4.972483 6.032019 19 H 2.687382 1.082699 4.029381 5.607136 5.924244 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 S 5.763172 4.487465 0.000000 14 O 5.362723 4.470098 1.408910 0.000000 15 O 7.056296 5.538089 1.412303 2.629070 0.000000 16 H 5.924225 5.607118 3.299606 3.926931 3.821433 17 H 6.032034 4.972490 2.560820 3.704107 2.723183 18 H 5.566963 3.705766 2.560815 3.703932 2.723097 19 H 4.748039 2.420428 3.299170 3.926060 3.820901 16 17 18 19 16 H 0.000000 17 H 1.794092 0.000000 18 H 3.796391 2.193213 0.000000 19 H 5.103778 3.796356 1.794098 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596106 0.6779491 0.6405950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5990942417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396953218262E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000460328 -0.000114602 -0.000812983 2 6 0.000460215 0.000115138 -0.000812513 3 6 0.000254347 -0.000018558 0.000024412 4 6 0.000042635 0.000013570 0.000447600 5 6 0.000042580 -0.000013943 0.000447637 6 6 0.000254313 0.000018480 0.000024373 7 6 0.002747084 -0.000797022 -0.004216835 8 6 0.002745956 0.000799796 -0.004214571 9 1 0.000012962 -0.000002317 0.000026989 10 1 -0.000018534 -0.000001644 0.000080821 11 1 -0.000018549 0.000001589 0.000080840 12 1 0.000012946 0.000002297 0.000026991 13 16 -0.006430030 -0.000000807 0.007724762 14 8 -0.000857470 -0.000001942 0.002622034 15 8 -0.000778260 -0.000000600 0.000140209 16 1 0.000410600 0.000047134 -0.000673291 17 1 0.000124044 0.000013195 -0.000121448 18 1 0.000124077 -0.000013078 -0.000121497 19 1 0.000410757 -0.000046686 -0.000673530 ------------------------------------------------------------------- Cartesian Forces: Max 0.007724762 RMS 0.001700314 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005330427 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.44251 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699205 -0.742873 -0.686699 2 6 0 0.699398 0.743582 -0.686110 3 6 0 1.855472 1.415761 -0.071891 4 6 0 2.896556 0.728131 0.436533 5 6 0 2.896322 -0.728888 0.436040 6 6 0 1.855035 -1.415839 -0.072885 7 6 0 -0.325495 -1.477408 -1.163776 8 6 0 -0.325162 1.478761 -1.162484 9 1 0 1.835298 2.506011 -0.063511 10 1 0 3.761313 1.229048 0.870321 11 1 0 3.760904 -1.230376 0.869516 12 1 0 1.834510 -2.506089 -0.065242 13 16 0 -1.861291 -0.000087 0.457256 14 8 0 -1.381214 -0.001094 1.780844 15 8 0 -3.104506 0.000226 -0.210748 16 1 0 -0.364677 2.556208 -1.065093 17 1 0 -1.141921 1.096945 -1.761823 18 1 0 -1.142050 -1.094904 -1.762957 19 1 0 -0.365307 -2.554922 -1.067239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486455 0.000000 3 C 2.524806 1.471597 0.000000 4 C 2.872953 2.467401 1.347288 0.000000 5 C 2.467400 2.872953 2.437392 1.457019 0.000000 6 C 1.471596 2.524805 2.831600 2.437393 1.347288 7 C 1.348018 2.492261 3.784079 4.219835 3.674207 8 C 2.492260 1.348015 2.438961 3.674203 4.219829 9 H 3.497760 2.187249 1.090470 2.130063 3.440915 10 H 3.960971 3.468930 2.134210 1.089446 2.184107 11 H 3.468929 3.960972 3.393959 2.184107 1.089447 12 H 2.187249 3.497759 3.921912 3.440916 2.130064 13 S 2.901121 2.901285 4.012349 4.813298 4.813157 14 O 3.311669 3.312001 3.989517 4.542935 4.542631 15 O 3.904734 3.904899 5.159884 6.079603 6.079464 16 H 3.486971 2.135767 2.686287 4.028944 4.866146 17 H 2.816126 2.161592 3.455702 4.612818 4.946885 18 H 2.161591 2.816125 4.260080 4.946873 4.612808 19 H 2.135770 3.486973 4.657134 4.866161 4.028954 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784072 2.956169 0.000000 9 H 3.921912 4.663394 2.632599 0.000000 10 H 3.393960 5.307019 4.570988 2.492430 0.000000 11 H 2.134210 4.570991 5.307013 4.305704 2.459425 12 H 1.090470 2.632600 4.663385 5.012101 4.305705 13 S 4.012042 2.677478 2.677730 4.496276 5.770187 14 O 3.988875 3.459021 3.459537 4.475844 5.365434 15 O 5.159583 3.288551 3.288863 5.540966 7.058200 16 H 4.657120 4.035014 1.082562 2.417763 4.746680 17 H 4.260087 2.766135 1.082628 3.705882 5.566626 18 H 3.455700 1.082631 2.766156 4.971851 6.031407 19 H 2.686292 1.082562 4.035007 5.609205 5.924657 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 S 5.769977 4.495776 0.000000 14 O 5.364982 4.474809 1.407963 0.000000 15 O 7.057989 5.540458 1.411317 2.633662 0.000000 16 H 5.924640 5.609188 3.330472 3.958851 3.843125 17 H 6.031422 4.971860 2.577844 3.716643 2.731367 18 H 5.566617 3.705886 2.577843 3.716469 2.731281 19 H 4.746689 2.417763 3.330050 3.957990 3.842600 16 17 18 19 16 H 0.000000 17 H 1.794154 0.000000 18 H 3.797623 2.191849 0.000000 19 H 5.111131 3.797592 1.794159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463828 0.6751530 0.6393295 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2888240123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469027414636E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534783 -0.000088313 -0.000870215 2 6 0.000534697 0.000088954 -0.000869839 3 6 0.000255393 -0.000014964 -0.000011240 4 6 0.000023724 0.000009506 0.000466327 5 6 0.000023638 -0.000009901 0.000466359 6 6 0.000255295 0.000014945 -0.000011300 7 6 0.002475363 -0.000521072 -0.003885374 8 6 0.002474422 0.000523757 -0.003883674 9 1 0.000012658 -0.000002150 0.000021150 10 1 -0.000021782 -0.000001389 0.000084558 11 1 -0.000021802 0.000001327 0.000084575 12 1 0.000012634 0.000002139 0.000021148 13 16 -0.005757033 -0.000000610 0.007055787 14 8 -0.001034929 -0.000001998 0.002531722 15 8 -0.000728768 -0.000000777 0.000287589 16 1 0.000352519 0.000020922 -0.000600530 17 1 0.000128250 -0.000007102 -0.000143154 18 1 0.000128280 0.000007232 -0.000143173 19 1 0.000352658 -0.000020505 -0.000600715 ------------------------------------------------------------------- Cartesian Forces: Max 0.007055787 RMS 0.001554436 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004994063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68675 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701503 -0.743129 -0.690259 2 6 0 0.701696 0.743840 -0.689669 3 6 0 1.856556 1.415712 -0.071976 4 6 0 2.896577 0.728207 0.438420 5 6 0 2.896343 -0.728965 0.437926 6 6 0 1.856118 -1.415791 -0.072969 7 6 0 -0.316104 -1.478986 -1.178708 8 6 0 -0.315775 1.480349 -1.177411 9 1 0 1.835928 2.505948 -0.062651 10 1 0 3.760240 1.229014 0.874453 11 1 0 3.759830 -1.230346 0.873648 12 1 0 1.835139 -2.506026 -0.064382 13 16 0 -1.869402 -0.000088 0.467349 14 8 0 -1.384564 -0.001100 1.788292 15 8 0 -3.106676 0.000224 -0.209711 16 1 0 -0.349477 2.558845 -1.091731 17 1 0 -1.136525 1.095476 -1.768920 18 1 0 -1.136653 -1.093427 -1.770054 19 1 0 -0.350102 -2.557540 -1.093887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525276 1.471957 0.000000 4 C 2.873516 2.467860 1.347149 0.000000 5 C 2.467858 2.873517 2.437375 1.457173 0.000000 6 C 1.471957 2.525275 2.831504 2.437376 1.347150 7 C 1.347439 2.493197 3.784783 4.219968 3.673670 8 C 2.493196 1.347437 2.438275 3.673668 4.219963 9 H 3.498187 2.187386 1.090471 2.129885 3.440889 10 H 3.961508 3.469375 2.134150 1.089425 2.184161 11 H 3.469374 3.961509 3.393859 2.184161 1.089425 12 H 2.187386 3.498186 3.921804 3.440890 2.129886 13 S 2.915771 2.915933 4.022203 4.821390 4.821249 14 O 3.323477 3.323810 3.996600 4.547770 4.547465 15 O 3.909696 3.909862 5.162968 6.081865 6.081725 16 H 3.488376 2.135617 2.685747 4.028581 4.866713 17 H 2.814662 2.160436 3.455532 4.612282 4.945986 18 H 2.160436 2.814660 4.258937 4.945973 4.612273 19 H 2.135620 3.488378 4.658366 4.866726 4.028590 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784777 2.959336 0.000000 9 H 3.921804 4.664389 2.631420 0.000000 10 H 3.393860 5.307101 4.570253 2.492328 0.000000 11 H 2.134150 4.570255 5.307096 4.305571 2.459360 12 H 1.090471 2.631422 4.664382 5.011974 4.305572 13 S 4.021897 2.703586 2.703828 4.504507 5.776616 14 O 3.995956 3.482649 3.483160 4.481389 5.368174 15 O 5.162665 3.303680 3.303989 5.543430 7.059736 16 H 4.658353 4.038905 1.082418 2.416154 4.745957 17 H 4.258946 2.765735 1.082423 3.706246 5.566287 18 H 3.455530 1.082426 2.765753 4.970610 6.030482 19 H 2.685753 1.082418 4.038899 5.610800 5.925138 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 S 5.776406 4.504008 0.000000 14 O 5.367720 4.480351 1.407110 0.000000 15 O 7.059524 5.542918 1.410411 2.637743 0.000000 16 H 5.925124 5.610785 3.359916 3.989894 3.863501 17 H 6.030498 4.970619 2.595818 3.730652 2.740840 18 H 5.566278 3.706251 2.595821 3.730478 2.740754 19 H 4.745965 2.416156 3.359508 3.989042 3.862981 16 17 18 19 16 H 0.000000 17 H 1.794290 0.000000 18 H 3.797217 2.188903 0.000000 19 H 5.116385 3.797190 1.794294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333722 0.6722801 0.6380881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9794201478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000420 0.000000 -0.000622 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534801463738E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000595234 -0.000067903 -0.000918581 2 6 0.000595188 0.000068634 -0.000918278 3 6 0.000257793 -0.000008892 -0.000049466 4 6 0.000001226 0.000007225 0.000482352 5 6 0.000001116 -0.000007637 0.000482375 6 6 0.000257650 0.000008930 -0.000049546 7 6 0.002214972 -0.000296730 -0.003548214 8 6 0.002214206 0.000299293 -0.003547003 9 1 0.000013033 -0.000001715 0.000014604 10 1 -0.000025215 -0.000001333 0.000087890 11 1 -0.000025238 0.000001266 0.000087905 12 1 0.000013003 0.000001710 0.000014597 13 16 -0.005093942 -0.000000390 0.006385003 14 8 -0.001189728 -0.000002043 0.002430621 15 8 -0.000683277 -0.000000936 0.000417447 16 1 0.000298102 0.000001647 -0.000529002 17 1 0.000128815 -0.000023779 -0.000156787 18 1 0.000128842 0.000023918 -0.000156781 19 1 0.000298219 -0.000001265 -0.000529136 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385003 RMS 0.001412261 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004631017 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.93098 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704268 -0.743323 -0.694359 2 6 0 0.704461 0.744038 -0.693768 3 6 0 1.857749 1.415691 -0.072248 4 6 0 2.896503 0.728272 0.440562 5 6 0 2.896268 -0.729032 0.440069 6 6 0 1.857310 -1.415770 -0.073242 7 6 0 -0.306910 -1.479870 -1.193659 8 6 0 -0.306584 1.481244 -1.192358 9 1 0 1.836660 2.505905 -0.062063 10 1 0 3.758896 1.228979 0.879167 11 1 0 3.758485 -1.230314 0.878363 12 1 0 1.835869 -2.505984 -0.063794 13 16 0 -1.877251 -0.000088 0.477359 14 8 0 -1.388719 -0.001107 1.796133 15 8 0 -3.108914 0.000220 -0.208173 16 1 0 -0.335417 2.560535 -1.117461 17 1 0 -1.130443 1.093255 -1.777156 18 1 0 -1.130571 -1.091198 -1.778289 19 1 0 -0.336037 -2.559212 -1.119624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525645 1.472236 0.000000 4 C 2.873940 2.468198 1.347045 0.000000 5 C 2.468197 2.873941 2.437381 1.457304 0.000000 6 C 1.472235 2.525645 2.831461 2.437382 1.347045 7 C 1.346954 2.493697 3.785180 4.220003 3.673306 8 C 2.493697 1.346951 2.437884 3.673304 4.220000 9 H 3.498513 2.187487 1.090465 2.129760 3.440890 10 H 3.961908 3.469707 2.134107 1.089405 2.184203 11 H 3.469706 3.961909 3.393789 2.184203 1.089405 12 H 2.187488 3.498512 3.921745 3.440891 2.129761 13 S 2.930796 2.930956 4.031963 4.829140 4.829000 14 O 3.336770 3.337102 4.004712 4.553317 4.553010 15 O 3.915302 3.915469 5.166215 6.084074 6.083933 16 H 3.489332 2.135539 2.685724 4.028639 4.867334 17 H 2.812763 2.159296 3.455427 4.611701 4.944818 18 H 2.159295 2.812760 4.257361 4.944805 4.611693 19 H 2.135542 3.489333 4.659350 4.867345 4.028647 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785175 2.961114 0.000000 9 H 3.921745 4.664955 2.630778 0.000000 10 H 3.393790 5.307095 4.569790 2.492277 0.000000 11 H 2.134107 4.569792 5.307092 4.305479 2.459294 12 H 1.090466 2.630781 4.664949 5.011889 4.305480 13 S 4.031658 2.729107 2.729340 4.512661 5.782578 14 O 4.004066 3.506552 3.507058 4.487881 5.371395 15 O 5.165909 3.318595 3.318901 5.546035 7.061089 16 H 4.659339 4.041223 1.082270 2.415526 4.745836 17 H 4.257370 2.763991 1.082252 3.706863 5.565979 18 H 3.455426 1.082254 2.764006 4.968807 6.029277 19 H 2.685730 1.082271 4.041218 5.611992 5.925710 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 S 5.782368 4.512163 0.000000 14 O 5.370937 4.486837 1.406353 0.000000 15 O 7.060875 5.545519 1.409592 2.641271 0.000000 16 H 5.925697 5.611979 3.387845 4.020010 3.882563 17 H 6.029294 4.968816 2.614567 3.746028 2.751505 18 H 5.565970 3.706869 2.614575 3.745855 2.751418 19 H 4.745843 2.415529 3.387449 4.019164 3.882047 16 17 18 19 16 H 0.000000 17 H 1.794485 0.000000 18 H 3.795276 2.184453 0.000000 19 H 5.119747 3.795253 1.794489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205593 0.6693405 0.6368680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6706478345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000406 0.000000 -0.000621 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594610789352E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639473 -0.000052253 -0.000954689 2 6 0.000639456 0.000053056 -0.000954459 3 6 0.000261116 -0.000002551 -0.000089703 4 6 -0.000023480 0.000006161 0.000495189 5 6 -0.000023607 -0.000006579 0.000495196 6 6 0.000260934 0.000002643 -0.000089801 7 6 0.001973050 -0.000126231 -0.003216551 8 6 0.001972456 0.000128647 -0.003215744 9 1 0.000014067 -0.000001179 0.000007402 10 1 -0.000028741 -0.000001405 0.000090619 11 1 -0.000028766 0.000001333 0.000090630 12 1 0.000014032 0.000001181 0.000007391 13 16 -0.004461686 -0.000000156 0.005735164 14 8 -0.001318361 -0.000002076 0.002322611 15 8 -0.000641972 -0.000001080 0.000526481 16 1 0.000249611 -0.000011245 -0.000461554 17 1 0.000126347 -0.000035814 -0.000163282 18 1 0.000126368 0.000035957 -0.000163255 19 1 0.000249704 0.000011590 -0.000461645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735164 RMS 0.001277821 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004244398 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17521 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707488 -0.743467 -0.699017 2 6 0 0.707681 0.744186 -0.698425 3 6 0 1.859069 1.415701 -0.072751 4 6 0 2.896308 0.728329 0.442979 5 6 0 2.896073 -0.729091 0.442486 6 6 0 1.858630 -1.415779 -0.073746 7 6 0 -0.297918 -1.480158 -1.208552 8 6 0 -0.297594 1.481544 -1.207247 9 1 0 1.837543 2.505889 -0.061843 10 1 0 3.757241 1.228941 0.884511 11 1 0 3.756828 -1.230280 0.883708 12 1 0 1.836750 -2.505967 -0.063575 13 16 0 -1.884790 -0.000088 0.487237 14 8 0 -1.393715 -0.001114 1.804365 15 8 0 -3.111230 0.000216 -0.206120 16 1 0 -0.322478 2.561419 -1.142144 17 1 0 -1.123788 1.090392 -1.786360 18 1 0 -1.123914 -1.088327 -1.787491 19 1 0 -0.323093 -2.560078 -1.144313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487654 0.000000 3 C 2.525936 1.472445 0.000000 4 C 2.874243 2.468429 1.346968 0.000000 5 C 2.468428 2.874244 2.437412 1.457421 0.000000 6 C 1.472445 2.525937 2.831480 2.437413 1.346968 7 C 1.346544 2.493826 3.785319 4.219959 3.673092 8 C 2.493826 1.346542 2.437748 3.673090 4.219957 9 H 3.498761 2.187560 1.090455 2.129683 3.440920 10 H 3.962189 3.469940 2.134077 1.089388 2.184236 11 H 3.469939 3.962191 3.393747 2.184236 1.089388 12 H 2.187561 3.498761 3.921743 3.440921 2.129683 13 S 2.946136 2.946294 4.041600 4.836471 4.836331 14 O 3.351576 3.351909 4.013918 4.559579 4.559270 15 O 3.921559 3.921727 5.169648 6.086214 6.086071 16 H 3.489909 2.135521 2.686153 4.029071 4.868015 17 H 2.810503 2.158180 3.455390 4.611097 4.943435 18 H 2.158180 2.810500 4.255429 4.943422 4.611089 19 H 2.135523 3.489910 4.660139 4.868024 4.029078 6 7 8 9 10 6 C 0.000000 7 C 2.437751 0.000000 8 C 3.785315 2.961703 0.000000 9 H 3.921743 4.665159 2.630598 0.000000 10 H 3.393747 5.307018 4.569567 2.492272 0.000000 11 H 2.134077 4.569568 5.307016 4.305425 2.459221 12 H 1.090455 2.630601 4.665154 5.011857 4.305426 13 S 4.041296 2.753992 2.754215 4.520749 5.787992 14 O 4.013268 3.530723 3.531227 4.495423 5.375083 15 O 5.169340 3.333332 3.333637 5.548835 7.062233 16 H 4.660129 4.042197 1.082121 2.415745 4.746254 17 H 4.255438 2.761096 1.082113 3.707705 5.565715 18 H 3.455390 1.082115 2.761109 4.966536 6.027852 19 H 2.686159 1.082121 4.042193 5.612852 5.926374 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 S 5.787781 4.520253 0.000000 14 O 5.374621 4.494373 1.405696 0.000000 15 O 7.062016 5.548314 1.408865 2.644222 0.000000 16 H 5.926364 5.612840 3.414238 4.049203 3.900390 17 H 6.027868 4.966545 2.633917 3.762652 2.763253 18 H 5.565707 3.707711 2.633929 3.762479 2.763165 19 H 4.746260 2.415749 3.413854 4.048361 3.899874 16 17 18 19 16 H 0.000000 17 H 1.794724 0.000000 18 H 3.792020 2.178719 0.000000 19 H 5.121497 3.792000 1.794727 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079215 0.6663467 0.6356651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3622298036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648905764331E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000666798 -0.000040353 -0.000976546 2 6 0.000666814 0.000041208 -0.000976378 3 6 0.000264717 0.000002512 -0.000130460 4 6 -0.000048921 0.000005886 0.000504021 5 6 -0.000049058 -0.000006303 0.000504009 6 6 0.000264506 -0.000002369 -0.000130571 7 6 0.001753888 -0.000006814 -0.002898940 8 6 0.001753458 0.000009073 -0.002898464 9 1 0.000015644 -0.000000671 -0.000000222 10 1 -0.000032223 -0.000001542 0.000092508 11 1 -0.000032248 0.000001469 0.000092515 12 1 0.000015606 0.000000679 -0.000000236 13 16 -0.003875317 0.000000084 0.005123166 14 8 -0.001419037 -0.000002105 0.002210411 15 8 -0.000604274 -0.000001206 0.000612898 16 1 0.000208202 -0.000018772 -0.000399965 17 1 0.000121579 -0.000042926 -0.000163882 18 1 0.000121594 0.000043069 -0.000163841 19 1 0.000208272 0.000019080 -0.000400021 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123166 RMS 0.001153650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003853793 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41945 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711133 -0.743574 -0.704229 2 6 0 0.711326 0.744297 -0.703636 3 6 0 1.860530 1.415740 -0.073527 4 6 0 2.895968 0.728380 0.445681 5 6 0 2.895732 -0.729145 0.445188 6 6 0 1.860089 -1.415817 -0.074522 7 6 0 -0.289125 -1.479974 -1.223311 8 6 0 -0.288803 1.481372 -1.222005 9 1 0 1.838627 2.505901 -0.062088 10 1 0 3.755240 1.228898 0.890508 11 1 0 3.754826 -1.230242 0.889705 12 1 0 1.837831 -2.505979 -0.063820 13 16 0 -1.891979 -0.000088 0.496942 14 8 0 -1.399567 -0.001123 1.812976 15 8 0 -3.113629 0.000211 -0.203555 16 1 0 -0.310575 2.561659 -1.165690 17 1 0 -1.116674 1.087052 -1.796346 18 1 0 -1.116800 -1.084978 -1.797473 19 1 0 -0.311187 -2.560301 -1.167863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487871 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874448 2.468572 1.346913 0.000000 5 C 2.468571 2.874449 2.437466 1.457525 0.000000 6 C 1.472597 2.526170 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785259 4.219857 3.673003 8 C 2.493661 1.346196 2.437815 3.673002 4.219856 9 H 3.498954 2.187611 1.090441 2.129644 3.440977 10 H 3.962375 3.470093 2.134057 1.089374 2.184260 11 H 3.470092 3.962377 3.393728 2.184261 1.089374 12 H 2.187612 3.498953 3.921797 3.440978 2.129644 13 S 2.961718 2.961873 4.051089 4.843318 4.843178 14 O 3.367879 3.368213 4.024255 4.566541 4.566230 15 O 3.928446 3.928616 5.173285 6.088267 6.088123 16 H 3.490186 2.135552 2.686940 4.029808 4.868750 17 H 2.807986 2.157100 3.455414 4.610492 4.941907 18 H 2.157099 2.807984 4.253243 4.941895 4.610484 19 H 2.135554 3.490187 4.660775 4.868757 4.029813 6 7 8 9 10 6 C 0.000000 7 C 2.437818 0.000000 8 C 3.785256 2.961347 0.000000 9 H 3.921797 4.665080 2.630785 0.000000 10 H 3.393729 5.306893 4.569545 2.492305 0.000000 11 H 2.134057 4.569545 5.306892 4.305403 2.459140 12 H 1.090442 2.630789 4.665076 5.011881 4.305404 13 S 4.050787 2.778215 2.778430 4.528787 5.792787 14 O 4.023602 3.555155 3.555657 4.504102 5.379213 15 O 5.172974 3.347935 3.348241 5.551876 7.063144 16 H 4.660767 4.042102 1.081973 2.416633 4.747110 17 H 4.253252 2.757323 1.082001 3.708718 5.565505 18 H 3.455414 1.082003 2.757335 4.963922 6.026279 19 H 2.686945 1.081973 4.042098 5.613452 5.927119 11 12 13 14 15 11 H 0.000000 12 H 2.492305 0.000000 13 S 5.792576 4.528292 0.000000 14 O 5.378748 4.503045 1.405139 0.000000 15 O 7.062924 5.551349 1.408235 2.646584 0.000000 16 H 5.927111 5.613441 3.439147 4.077525 3.917121 17 H 6.026295 4.963932 2.653704 3.780392 2.775975 18 H 5.565498 3.708725 2.653720 3.780217 2.775884 19 H 4.747115 2.416638 3.438775 4.076685 3.916605 16 17 18 19 16 H 0.000000 17 H 1.794990 0.000000 18 H 3.787758 2.172031 0.000000 19 H 5.121961 3.787742 1.794993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954349 0.6633130 0.6344749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0538829991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000375 0.000000 -0.000603 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698187694343E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678085 -0.000031332 -0.000983627 2 6 0.000678132 0.000032223 -0.000983514 3 6 0.000267871 0.000005517 -0.000169534 4 6 -0.000073620 0.000006116 0.000507882 5 6 -0.000073763 -0.000006525 0.000507853 6 6 0.000267643 -0.000005330 -0.000169653 7 6 0.001559298 0.000068211 -0.002601538 8 6 0.001559020 -0.000066114 -0.002601321 9 1 0.000017568 -0.000000274 -0.000007866 10 1 -0.000035495 -0.000001704 0.000093342 11 1 -0.000035520 0.000001630 0.000093344 12 1 0.000017529 0.000000287 -0.000007882 13 16 -0.003344630 0.000000322 0.004560534 14 8 -0.001491533 -0.000002127 0.002095991 15 8 -0.000569191 -0.000001314 0.000676246 16 1 0.000174058 -0.000022147 -0.000345114 17 1 0.000115217 -0.000045524 -0.000160028 18 1 0.000115224 0.000045666 -0.000159976 19 1 0.000174107 0.000022420 -0.000345141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560534 RMS 0.001041058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003482823 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66368 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.715157 -0.743651 -0.709971 2 6 0 0.715351 0.744380 -0.709377 3 6 0 1.862137 1.415802 -0.074608 4 6 0 2.895466 0.728427 0.448667 5 6 0 2.895229 -0.729193 0.448173 6 6 0 1.861695 -1.415878 -0.075604 7 6 0 -0.280522 -1.479450 -1.237871 8 6 0 -0.280201 1.480859 -1.236564 9 1 0 1.839954 2.505939 -0.062880 10 1 0 3.752872 1.228851 0.897153 11 1 0 3.752456 -1.230201 0.896350 12 1 0 1.839156 -2.506016 -0.064614 13 16 0 -1.898792 -0.000087 0.506443 14 8 0 -1.406267 -0.001132 1.821947 15 8 0 -3.116109 0.000205 -0.200497 16 1 0 -0.299577 2.561427 -1.188052 17 1 0 -1.109215 1.083430 -1.806931 18 1 0 -1.109342 -1.081346 -1.808053 19 1 0 -0.300187 -2.560051 -1.190226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874579 2.468649 1.346874 0.000000 5 C 2.468648 2.874580 2.437536 1.457620 0.000000 6 C 1.472706 2.526359 2.831681 2.437537 1.346875 7 C 1.345903 2.493288 3.785057 4.219719 3.673013 8 C 2.493288 1.345902 2.438030 3.673013 4.219719 9 H 3.499104 2.187644 1.090425 2.129633 3.441055 10 H 3.962490 3.470186 2.134045 1.089362 2.184279 11 H 3.470185 3.962492 3.393729 2.184279 1.089362 12 H 2.187645 3.499104 3.921898 3.441056 2.129634 13 S 2.977462 2.977615 4.060413 4.849637 4.849498 14 O 3.385614 3.385949 4.035727 4.574174 4.573860 15 O 3.935922 3.936094 5.177132 6.090218 6.090072 16 H 3.490241 2.135619 2.687978 4.030762 4.869517 17 H 2.805330 2.156066 3.455481 4.609905 4.940311 18 H 2.156065 2.805328 4.250914 4.940299 4.609898 19 H 2.135621 3.490242 4.661294 4.869523 4.030767 6 7 8 9 10 6 C 0.000000 7 C 2.438032 0.000000 8 C 3.785055 2.960309 0.000000 9 H 3.921898 4.664799 2.631232 0.000000 10 H 3.393730 5.306740 4.569676 2.492363 0.000000 11 H 2.134045 4.569676 5.306741 4.305407 2.459053 12 H 1.090426 2.631236 4.664795 5.011955 4.305408 13 S 4.060112 2.801776 2.801984 4.536796 5.796918 14 O 4.035069 3.579834 3.580337 4.513971 5.383756 15 O 5.176816 3.362451 3.362758 5.555196 7.063802 16 H 4.661287 4.041228 1.081829 2.417992 4.748282 17 H 4.250923 2.752983 1.081912 3.709831 5.565349 18 H 3.455482 1.081913 2.752993 4.961108 6.024639 19 H 2.687983 1.081830 4.041225 5.613855 5.927919 11 12 13 14 15 11 H 0.000000 12 H 2.492363 0.000000 13 S 5.796708 4.536302 0.000000 14 O 5.383286 4.512906 1.404682 0.000000 15 O 7.063580 5.554660 1.407702 2.648365 0.000000 16 H 5.927913 5.613846 3.462680 4.105066 3.932934 17 H 6.024655 4.961117 2.673787 3.799114 2.789556 18 H 5.565342 3.709838 2.673807 3.798937 2.789463 19 H 4.748286 2.417998 3.462317 4.104225 3.932415 16 17 18 19 16 H 0.000000 17 H 1.795271 0.000000 18 H 3.782844 2.164776 0.000000 19 H 5.121478 3.782830 1.795274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830779 0.6602534 0.6332925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7453751564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000361 0.000000 -0.000589 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742964472363E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675445 -0.000024476 -0.000976668 2 6 0.000675520 0.000025384 -0.000976606 3 6 0.000269874 0.000006358 -0.000204478 4 6 -0.000096210 0.000006682 0.000505901 5 6 -0.000096354 -0.000007076 0.000505857 6 6 0.000269633 -0.000006133 -0.000204599 7 6 0.001389078 0.000107961 -0.002328350 8 6 0.001388943 -0.000106023 -0.002328335 9 1 0.000019595 -0.000000030 -0.000015038 10 1 -0.000038385 -0.000001866 0.000092971 11 1 -0.000038409 0.000001792 0.000092969 12 1 0.000019555 0.000000049 -0.000015056 13 16 -0.002874862 0.000000551 0.004054026 14 8 -0.001536949 -0.000002145 0.001980861 15 8 -0.000535592 -0.000001405 0.000717201 16 1 0.000146638 -0.000022578 -0.000297199 17 1 0.000107907 -0.000044510 -0.000153156 18 1 0.000107906 0.000044647 -0.000153098 19 1 0.000146665 0.000022818 -0.000297202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054026 RMS 0.000940406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003156601 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.90792 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719510 -0.743706 -0.716200 2 6 0 0.719704 0.744441 -0.715607 3 6 0 1.863893 1.415880 -0.076011 4 6 0 2.894793 0.728468 0.451920 5 6 0 2.894554 -0.729237 0.451426 6 6 0 1.863450 -1.415955 -0.077008 7 6 0 -0.272091 -1.478710 -1.252180 8 6 0 -0.271771 1.480132 -1.250873 9 1 0 1.841555 2.505997 -0.064271 10 1 0 3.750132 1.228804 0.904411 11 1 0 3.749714 -1.230159 0.903607 12 1 0 1.840754 -2.506072 -0.066007 13 16 0 -1.905221 -0.000085 0.515722 14 8 0 -1.413785 -0.001143 1.831247 15 8 0 -3.118662 0.000198 -0.196986 16 1 0 -0.289332 2.560879 -1.209225 17 1 0 -1.101513 1.079718 -1.817948 18 1 0 -1.101640 -1.077623 -1.819065 19 1 0 -0.289941 -2.559486 -1.211400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 1.472781 0.000000 4 C 2.874658 2.468681 1.346848 0.000000 5 C 2.468680 2.874659 2.437617 1.457705 0.000000 6 C 1.472781 2.526514 2.831835 2.437618 1.346848 7 C 1.345651 2.492784 3.784766 4.219567 3.673095 8 C 2.492784 1.345650 2.438338 3.673095 4.219568 9 H 3.499224 2.187663 1.090409 2.129641 3.441146 10 H 3.962556 3.470239 2.134038 1.089353 2.184292 11 H 3.470238 3.962558 3.393744 2.184292 1.089353 12 H 2.187664 3.499224 3.922033 3.441147 2.129642 13 S 2.993295 2.993446 4.069561 4.855408 4.855269 14 O 3.404679 3.405016 4.048304 4.582436 4.582119 15 O 3.943924 3.944099 5.181182 6.092051 6.091903 16 H 3.490146 2.135711 2.689160 4.031847 4.870294 17 H 2.802650 2.155087 3.455573 4.609353 4.938717 18 H 2.155086 2.802647 4.248551 4.938706 4.609346 19 H 2.135713 3.490147 4.661722 4.870298 4.031850 6 7 8 9 10 6 C 0.000000 7 C 2.438340 0.000000 8 C 3.784765 2.958843 0.000000 9 H 3.922033 4.664389 2.631838 0.000000 10 H 3.393744 5.306580 4.569914 2.492435 0.000000 11 H 2.134038 4.569914 5.306582 4.305429 2.458963 12 H 1.090409 2.631842 4.664386 5.012069 4.305431 13 S 4.069262 2.824698 2.824900 4.544796 5.800368 14 O 4.047641 3.604746 3.605251 4.525040 5.388677 15 O 5.180861 3.376917 3.377228 5.558812 7.064196 16 H 4.661716 4.039855 1.081692 2.419631 4.749648 17 H 4.248559 2.748379 1.081840 3.710971 5.565242 18 H 3.455573 1.081841 2.748388 4.958229 6.023007 19 H 2.689164 1.081692 4.039852 5.614116 5.928743 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 S 5.800158 4.544305 0.000000 14 O 5.388203 4.523966 1.404321 0.000000 15 O 7.063970 5.558268 1.407263 2.649591 0.000000 16 H 5.928738 5.614108 3.484979 4.131927 3.948015 17 H 6.023023 4.958238 2.694055 3.818690 2.803885 18 H 5.565236 3.710978 2.694079 3.818511 2.803786 19 H 4.749651 2.419636 3.484625 4.131083 3.947490 16 17 18 19 16 H 0.000000 17 H 1.795556 0.000000 18 H 3.777625 2.157341 0.000000 19 H 5.120366 3.777612 1.795558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708341 0.6571814 0.6321133 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4365824022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783722341157E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000661674 -0.000019243 -0.000957294 2 6 0.000661772 0.000020151 -0.000957277 3 6 0.000270126 0.000005400 -0.000233130 4 6 -0.000115541 0.000007469 0.000497535 5 6 -0.000115683 -0.000007844 0.000497474 6 6 0.000269877 -0.000005146 -0.000233247 7 6 0.001241647 0.000122289 -0.002081510 8 6 0.001241639 -0.000120502 -0.002081648 9 1 0.000021477 0.000000045 -0.000021269 10 1 -0.000040736 -0.000002015 0.000091338 11 1 -0.000040759 0.000001943 0.000091332 12 1 0.000021438 -0.000000022 -0.000021286 13 16 -0.002467438 0.000000768 0.003606321 14 8 -0.001557411 -0.000002159 0.001866286 15 8 -0.000502455 -0.000001479 0.000737323 16 1 0.000124971 -0.000021133 -0.000255970 17 1 0.000100216 -0.000041029 -0.000144542 18 1 0.000100207 0.000041162 -0.000144480 19 1 0.000124980 0.000021345 -0.000255955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606321 RMS 0.000851349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002901238 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15217 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724137 -0.743746 -0.722861 2 6 0 0.724332 0.744487 -0.722268 3 6 0 1.865792 1.415965 -0.077736 4 6 0 2.893947 0.728505 0.455412 5 6 0 2.893708 -0.729276 0.454917 6 6 0 1.865346 -1.416038 -0.078733 7 6 0 -0.263813 -1.477865 -1.266202 8 6 0 -0.263493 1.479299 -1.264897 9 1 0 1.843443 2.506069 -0.066274 10 1 0 3.747030 1.228757 0.912216 11 1 0 3.746611 -1.230119 0.911412 12 1 0 1.842638 -2.506142 -0.068011 13 16 0 -1.911274 -0.000083 0.524775 14 8 0 -1.422071 -0.001154 1.840843 15 8 0 -3.121273 0.000190 -0.193075 16 1 0 -0.279687 2.560153 -1.229242 17 1 0 -1.093647 1.076080 -1.829263 18 1 0 -1.093775 -1.073975 -1.830374 19 1 0 -0.280296 -2.558743 -1.231416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874705 2.468687 1.346830 0.000000 5 C 2.468686 2.874706 2.437702 1.457781 0.000000 6 C 1.472833 2.526642 2.832003 2.437702 1.346830 7 C 1.345435 2.492217 3.784432 4.219416 3.673225 8 C 2.492217 1.345434 2.438691 3.673225 4.219418 9 H 3.499321 2.187672 1.090393 2.129659 3.441243 10 H 3.962591 3.470268 2.134036 1.089345 2.184302 11 H 3.470267 3.962593 3.393767 2.184303 1.089345 12 H 2.187673 3.499321 3.922187 3.441244 2.129660 13 S 3.009156 3.009305 4.078533 4.860638 4.860499 14 O 3.424942 3.425283 4.061922 4.591278 4.590958 15 O 3.952378 3.952556 5.185416 6.093755 6.093604 16 H 3.489961 2.135818 2.690393 4.032983 4.871055 17 H 2.800041 2.154168 3.455669 4.608846 4.937185 18 H 2.154168 2.800039 4.246243 4.937174 4.608839 19 H 2.135820 3.489962 4.662078 4.871058 4.032985 6 7 8 9 10 6 C 0.000000 7 C 2.438693 0.000000 8 C 3.784431 2.957165 0.000000 9 H 3.922187 4.663913 2.632514 0.000000 10 H 3.393767 5.306428 4.570217 2.492511 0.000000 11 H 2.134036 4.570217 5.306430 4.305463 2.458877 12 H 1.090393 2.632518 4.663911 5.012211 4.305464 13 S 4.078236 2.847027 2.847223 4.552805 5.803151 14 O 4.061254 3.629871 3.630380 4.537273 5.393944 15 O 5.185089 3.391360 3.391677 5.562725 7.064321 16 H 4.662073 4.038218 1.081563 2.421384 4.751095 17 H 4.246251 2.743775 1.081782 3.712074 5.565175 18 H 3.455670 1.081783 2.743783 4.955403 6.021443 19 H 2.690397 1.081563 4.038216 5.614280 5.929559 11 12 13 14 15 11 H 0.000000 12 H 2.492512 0.000000 13 S 5.802942 4.552316 0.000000 14 O 5.393465 4.536189 1.404049 0.000000 15 O 7.064091 5.562172 1.406914 2.650304 0.000000 16 H 5.929556 5.614273 3.506203 4.158215 3.962532 17 H 6.021457 4.955411 2.714431 3.839007 2.818850 18 H 5.565169 3.712081 2.714457 3.838822 2.818746 19 H 4.751098 2.421390 3.505857 4.157365 3.961999 16 17 18 19 16 H 0.000000 17 H 1.795836 0.000000 18 H 3.772398 2.150056 0.000000 19 H 5.118896 3.772387 1.795838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586949 0.6541081 0.6309332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1275213858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000337 0.000000 -0.000556 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820909174962E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000639700 -0.000015234 -0.000927603 2 6 0.000639820 0.000016132 -0.000927621 3 6 0.000268196 0.000003229 -0.000254031 4 6 -0.000130783 0.000008391 0.000482720 5 6 -0.000130922 -0.000008742 0.000482651 6 6 0.000267944 -0.000002955 -0.000254139 7 6 0.001114669 0.000120310 -0.001861580 8 6 0.001114776 -0.000118664 -0.001861841 9 1 0.000023009 -0.000000035 -0.000026206 10 1 -0.000042422 -0.000002145 0.000088487 11 1 -0.000042443 0.000002076 0.000088477 12 1 0.000022970 0.000000062 -0.000026224 13 16 -0.002120786 0.000000974 0.003216798 14 8 -0.001555768 -0.000002173 0.001753428 15 8 -0.000469014 -0.000001540 0.000738824 16 1 0.000107944 -0.000018687 -0.000220916 17 1 0.000092595 -0.000036193 -0.000135201 18 1 0.000092579 0.000036320 -0.000135137 19 1 0.000107936 0.000018873 -0.000220887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216798 RMS 0.000773065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002745934 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39643 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728986 -0.743774 -0.729890 2 6 0 0.729183 0.744522 -0.729297 3 6 0 1.867821 1.416050 -0.079763 4 6 0 2.892940 0.728537 0.459100 5 6 0 2.892700 -0.729312 0.458605 6 6 0 1.867374 -1.416121 -0.080762 7 6 0 -0.255667 -1.476996 -1.279922 8 6 0 -0.255345 1.478443 -1.278620 9 1 0 1.845610 2.506148 -0.068859 10 1 0 3.743595 1.228713 0.920479 11 1 0 3.743173 -1.230082 0.919674 12 1 0 1.844802 -2.506218 -0.070597 13 16 0 -1.916976 -0.000080 0.533616 14 8 0 -1.431058 -0.001167 1.850696 15 8 0 -3.123922 0.000181 -0.188835 16 1 0 -0.270504 2.559351 -1.248170 17 1 0 -1.085675 1.072639 -1.840777 18 1 0 -1.085805 -1.070523 -1.841882 19 1 0 -0.271114 -2.557924 -1.250341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526747 1.472868 0.000000 4 C 2.874734 2.468682 1.346817 0.000000 5 C 2.468681 2.874735 2.437785 1.457849 0.000000 6 C 1.472869 2.526748 2.832172 2.437785 1.346818 7 C 1.345248 2.491638 3.784086 4.219278 3.673381 8 C 2.491638 1.345247 2.439054 3.673381 4.219279 9 H 3.499401 2.187673 1.090378 2.129681 3.441339 10 H 3.962611 3.470286 2.134035 1.089339 2.184310 11 H 3.470285 3.962613 3.393794 2.184310 1.089339 12 H 2.187674 3.499401 3.922347 3.441340 2.129682 13 S 3.025003 3.025150 4.087340 4.865360 4.865222 14 O 3.446256 3.446600 4.076491 4.600649 4.600326 15 O 3.961201 3.961384 5.189806 6.095323 6.095169 16 H 3.489732 2.135932 2.691606 4.034108 4.871780 17 H 2.797575 2.153313 3.455755 4.608386 4.935752 18 H 2.153313 2.797573 4.244056 4.935742 4.608380 19 H 2.135933 3.489733 4.662379 4.871782 4.034110 6 7 8 9 10 6 C 0.000000 7 C 2.439056 0.000000 8 C 3.784085 2.955439 0.000000 9 H 3.922347 4.663419 2.633195 0.000000 10 H 3.393794 5.306291 4.570549 2.492584 0.000000 11 H 2.134035 4.570549 5.306293 4.305503 2.458795 12 H 1.090379 2.633199 4.663417 5.012367 4.305504 13 S 4.087045 2.868824 2.869014 4.560834 5.805313 14 O 4.075816 3.655186 3.655702 4.550590 5.399531 15 O 5.189473 3.405791 3.406116 5.566913 7.064182 16 H 4.662374 4.036499 1.081443 2.423127 4.752538 17 H 4.244064 2.739363 1.081733 3.713095 5.565136 18 H 3.455755 1.081734 2.739371 4.952714 6.019986 19 H 2.691610 1.081443 4.036497 5.614379 5.930344 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 S 5.805104 4.560348 0.000000 14 O 5.399046 4.549495 1.403858 0.000000 15 O 7.063947 5.566349 1.406646 2.650562 0.000000 16 H 5.930341 5.614373 3.526516 4.184030 3.976624 17 H 6.019999 4.952721 2.734872 3.859964 2.834349 18 H 5.565131 3.713102 2.734901 3.859774 2.834236 19 H 4.752540 2.423132 3.526178 4.183170 3.976080 16 17 18 19 16 H 0.000000 17 H 1.796107 0.000000 18 H 3.767385 2.143162 0.000000 19 H 5.117276 3.767375 1.796108 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466584 0.6510419 0.6297484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8183350846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854925818948E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000612182 -0.000012167 -0.000889844 2 6 0.000612319 0.000013046 -0.000889897 3 6 0.000263851 0.000000458 -0.000266649 4 6 -0.000141458 0.000009342 0.000461930 5 6 -0.000141592 -0.000009667 0.000461851 6 6 0.000263598 -0.000000171 -0.000266747 7 6 0.001005562 0.000109393 -0.001667863 8 6 0.001005766 -0.000107874 -0.001668214 9 1 0.000024048 -0.000000235 -0.000029673 10 1 -0.000043369 -0.000002252 0.000084557 11 1 -0.000043387 0.000002186 0.000084545 12 1 0.000024010 0.000000264 -0.000029691 13 16 -0.001831056 0.000001163 0.002882338 14 8 -0.001535318 -0.000002185 0.001643414 15 8 -0.000434875 -0.000001586 0.000724338 16 1 0.000094508 -0.000015883 -0.000191397 17 1 0.000085374 -0.000030912 -0.000125855 18 1 0.000085350 0.000031033 -0.000125788 19 1 0.000094487 0.000016047 -0.000191356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882338 RMS 0.000704450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002712836 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64070 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734012 -0.743795 -0.737217 2 6 0 0.734209 0.744550 -0.736624 3 6 0 1.869964 1.416132 -0.082058 4 6 0 2.891790 0.728566 0.462932 5 6 0 2.891549 -0.729343 0.462437 6 6 0 1.869514 -1.416200 -0.083058 7 6 0 -0.247630 -1.476159 -1.293345 8 6 0 -0.247306 1.477618 -1.292045 9 1 0 1.848032 2.506230 -0.071959 10 1 0 3.739868 1.228673 0.929093 11 1 0 3.739445 -1.230048 0.928286 12 1 0 1.847220 -2.506297 -0.073699 13 16 0 -1.922367 -0.000076 0.542269 14 8 0 -1.440671 -0.001181 1.860770 15 8 0 -3.126585 0.000171 -0.184341 16 1 0 -0.261668 2.558544 -1.266102 17 1 0 -1.077630 1.069466 -1.852427 18 1 0 -1.077763 -1.067339 -1.853524 19 1 0 -0.262281 -2.557102 -1.268268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874754 2.468673 1.346808 0.000000 5 C 2.468673 2.874756 2.437862 1.457908 0.000000 6 C 1.472895 2.526837 2.832332 2.437862 1.346808 7 C 1.345086 2.491083 3.783750 4.219156 3.673547 8 C 2.491083 1.345085 2.439402 3.673547 4.219158 9 H 3.499467 2.187670 1.090365 2.129702 3.441429 10 H 3.962624 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962626 3.393821 2.184317 1.089334 12 H 2.187671 3.499467 3.922504 3.441430 2.129702 13 S 3.040814 3.040959 4.095999 4.869633 4.869496 14 O 3.468466 3.468815 4.091902 4.610499 4.610172 15 O 3.970310 3.970497 5.194315 6.096750 6.096593 16 H 3.489490 2.136046 2.692753 4.035180 4.872455 17 H 2.795291 2.152521 3.455820 4.607971 4.934439 18 H 2.152521 2.795290 4.242029 4.934429 4.607966 19 H 2.136048 3.489490 4.662634 4.872457 4.035182 6 7 8 9 10 6 C 0.000000 7 C 2.439403 0.000000 8 C 3.783750 2.953778 0.000000 9 H 3.922504 4.662940 2.633837 0.000000 10 H 3.393822 5.306174 4.570885 2.492649 0.000000 11 H 2.134036 4.570884 5.306177 4.305544 2.458722 12 H 1.090366 2.633840 4.662938 5.012528 4.305545 13 S 4.095706 2.890164 2.890349 4.568890 5.806924 14 O 4.091219 3.680673 3.681197 4.564878 5.405418 15 O 5.193974 3.420208 3.420542 5.571335 7.063790 16 H 4.662630 4.034820 1.081333 2.424778 4.753917 17 H 4.242035 2.735266 1.081690 3.714008 5.565113 18 H 3.455821 1.081691 2.735274 4.950216 6.018654 19 H 2.692756 1.081333 4.034818 5.614438 5.931079 11 12 13 14 15 11 H 0.000000 12 H 2.492650 0.000000 13 S 5.806717 4.568408 0.000000 14 O 5.404928 4.563771 1.403737 0.000000 15 O 7.063550 5.570759 1.406450 2.650431 0.000000 16 H 5.931077 5.614432 3.546077 4.209462 3.990392 17 H 6.018666 4.950222 2.755371 3.881483 2.850283 18 H 5.565108 3.714014 2.755400 3.881285 2.850161 19 H 4.753918 2.424783 3.545746 4.208588 3.989834 16 17 18 19 16 H 0.000000 17 H 1.796364 0.000000 18 H 3.762725 2.136805 0.000000 19 H 5.115647 3.762716 1.796365 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347278 0.6479880 0.6285561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5092415301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000321 0.000000 -0.000525 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886123637861E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581276 -0.000009850 -0.000846249 2 6 0.000581428 0.000010702 -0.000846330 3 6 0.000257093 -0.000002412 -0.000271324 4 6 -0.000147486 0.000010233 0.000436080 5 6 -0.000147614 -0.000010530 0.000435997 6 6 0.000256841 0.000002705 -0.000271408 7 6 0.000911831 0.000094799 -0.001498702 8 6 0.000912119 -0.000093396 -0.001499127 9 1 0.000024536 -0.000000506 -0.000031672 10 1 -0.000043555 -0.000002333 0.000079753 11 1 -0.000043572 0.000002272 0.000079741 12 1 0.000024499 0.000000535 -0.000031688 13 16 -0.001592859 0.000001335 0.002598087 14 8 -0.001499603 -0.000002194 0.001537303 15 8 -0.000399975 -0.000001621 0.000696772 16 1 0.000083791 -0.000013143 -0.000166717 17 1 0.000078761 -0.000025807 -0.000116959 18 1 0.000078732 0.000025924 -0.000116890 19 1 0.000083759 0.000013289 -0.000166667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598087 RMS 0.000644302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804562 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88497 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739172 -0.743809 -0.744775 2 6 0 0.739371 0.744572 -0.744184 3 6 0 1.872201 1.416206 -0.084577 4 6 0 2.890522 0.728590 0.466855 5 6 0 2.890279 -0.729370 0.466358 6 6 0 1.871749 -1.416271 -0.085577 7 6 0 -0.239677 -1.475386 -1.306489 8 6 0 -0.239351 1.476857 -1.305193 9 1 0 1.850672 2.506310 -0.075483 10 1 0 3.735903 1.228637 0.937943 11 1 0 3.735478 -1.230019 0.937134 12 1 0 1.849856 -2.506374 -0.077226 13 16 0 -1.927499 -0.000071 0.550771 14 8 0 -1.450831 -0.001196 1.871031 15 8 0 -3.129231 0.000160 -0.179678 16 1 0 -0.253087 2.557777 -1.283149 17 1 0 -1.069525 1.066593 -1.864180 18 1 0 -1.069661 -1.064454 -1.865269 19 1 0 -0.253705 -2.556319 -1.285310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488381 0.000000 3 C 2.526911 1.472914 0.000000 4 C 2.874771 2.468667 1.346800 0.000000 5 C 2.468666 2.874773 2.437931 1.457960 0.000000 6 C 1.472915 2.526912 2.832477 2.437931 1.346800 7 C 1.344943 2.490569 3.783438 4.219052 3.673711 8 C 2.490569 1.344943 2.439720 3.673712 4.219054 9 H 3.499522 2.187663 1.090354 2.129719 3.441511 10 H 3.962635 3.470313 2.134037 1.089330 2.184322 11 H 3.470312 3.962637 3.393847 2.184322 1.089330 12 H 2.187665 3.499522 3.922650 3.441512 2.129720 13 S 3.056587 3.056730 4.104538 4.873532 4.873396 14 O 3.491423 3.491776 4.108038 4.620784 4.620453 15 O 3.979620 3.979812 5.198900 6.098036 6.097875 16 H 3.489254 2.136158 2.693809 4.036175 4.873075 17 H 2.793207 2.151788 3.455859 4.607595 4.933248 18 H 2.151789 2.793206 4.240175 4.933239 4.607591 19 H 2.136159 3.489255 4.662852 4.873076 4.036176 6 7 8 9 10 6 C 0.000000 7 C 2.439722 0.000000 8 C 3.783437 2.952243 0.000000 9 H 3.922651 4.662492 2.634417 0.000000 10 H 3.393848 5.306077 4.571205 2.492705 0.000000 11 H 2.134037 4.571204 5.306079 4.305582 2.458656 12 H 1.090355 2.634421 4.662491 5.012684 4.305583 13 S 4.104248 2.911136 2.911317 4.576977 5.808076 14 O 4.107347 3.706313 3.706848 4.580003 5.411595 15 O 5.198552 3.434598 3.434943 5.575938 7.063165 16 H 4.662849 4.033252 1.081231 2.426295 4.755197 17 H 4.240181 2.731542 1.081652 3.714804 5.565095 18 H 3.455860 1.081653 2.731549 4.947932 6.017450 19 H 2.693812 1.081232 4.033251 5.614472 5.931755 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 S 5.807870 4.576499 0.000000 14 O 5.411097 4.578881 1.403673 0.000000 15 O 7.062920 5.575349 1.406313 2.649987 0.000000 16 H 5.931754 5.614467 3.565039 4.234593 4.003905 17 H 6.017461 4.947937 2.775947 3.903507 2.866569 18 H 5.565091 3.714809 2.775977 3.903299 2.866435 19 H 4.755198 2.426300 3.564714 4.233704 4.003331 16 17 18 19 16 H 0.000000 17 H 1.796607 0.000000 18 H 3.758485 2.131047 0.000000 19 H 5.114096 3.758476 1.796608 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229085 0.6449488 0.6273534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2004705237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000316 0.000000 -0.000513 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914807084303E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548659 -0.000008129 -0.000798881 2 6 0.000548822 0.000008949 -0.000798985 3 6 0.000248117 -0.000005038 -0.000269083 4 6 -0.000149115 0.000010967 0.000406394 5 6 -0.000149241 -0.000011236 0.000406312 6 6 0.000247866 0.000005330 -0.000269153 7 6 0.000831217 0.000079790 -0.001351825 8 6 0.000831578 -0.000078490 -0.001352315 9 1 0.000024480 -0.000000794 -0.000032347 10 1 -0.000043019 -0.000002386 0.000074320 11 1 -0.000043033 0.000002329 0.000074306 12 1 0.000024444 0.000000825 -0.000032361 13 16 -0.001399862 0.000001499 0.002358182 14 8 -0.001452214 -0.000002207 0.001436060 15 8 -0.000364571 -0.000001650 0.000659128 16 1 0.000075122 -0.000010697 -0.000146182 17 1 0.000072853 -0.000021232 -0.000108757 18 1 0.000072818 0.000021342 -0.000108688 19 1 0.000075080 0.000010828 -0.000146124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358182 RMS 0.000591455 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002996691 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.12925 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744434 -0.743819 -0.752501 2 6 0 0.744635 0.744589 -0.751910 3 6 0 1.874512 1.416272 -0.087270 4 6 0 2.889164 0.728612 0.470810 5 6 0 2.888920 -0.729394 0.470313 6 6 0 1.874058 -1.416334 -0.088271 7 6 0 -0.231787 -1.474689 -1.319383 8 6 0 -0.231456 1.476174 -1.318093 9 1 0 1.853485 2.506385 -0.079329 10 1 0 3.731758 1.228605 0.946913 11 1 0 3.731331 -1.229994 0.946103 12 1 0 1.852664 -2.506445 -0.081073 13 16 0 -1.932428 -0.000065 0.559165 14 8 0 -1.461462 -0.001213 1.881449 15 8 0 -3.131834 0.000147 -0.174925 16 1 0 -0.244688 2.557070 -1.299430 17 1 0 -1.061355 1.064019 -1.876028 18 1 0 -1.061496 -1.061868 -1.877109 19 1 0 -0.245312 -2.555598 -1.301584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874788 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437992 1.458006 0.000000 6 C 1.472931 2.526975 2.832606 2.437992 1.346792 7 C 1.344818 2.490105 3.783154 4.218964 3.673866 8 C 2.490105 1.344817 2.440003 3.673866 4.218966 9 H 3.499568 2.187655 1.090345 2.129733 3.441584 10 H 3.962646 3.470328 2.134038 1.089326 2.184326 11 H 3.470327 3.962648 3.393870 2.184327 1.089327 12 H 2.187656 3.499568 3.922783 3.441584 2.129734 13 S 3.072333 3.072474 4.112989 4.877142 4.877008 14 O 3.514988 3.515348 4.124784 4.631468 4.631132 15 O 3.989053 3.989251 5.203518 6.099185 6.099020 16 H 3.489035 2.136264 2.694766 4.037083 4.873637 17 H 2.791320 2.151111 3.455873 4.607250 4.932172 18 H 2.151112 2.791320 4.238495 4.932165 4.607246 19 H 2.136266 3.489036 4.663041 4.873638 4.037084 6 7 8 9 10 6 C 0.000000 7 C 2.440005 0.000000 8 C 3.783153 2.950863 0.000000 9 H 3.922783 4.662085 2.634929 0.000000 10 H 3.393871 5.305995 4.571500 2.492751 0.000000 11 H 2.134038 4.571499 5.305997 4.305618 2.458598 12 H 1.090345 2.634932 4.662084 5.012831 4.305618 13 S 4.112702 2.931832 2.932009 4.585095 5.808871 14 O 4.124083 3.732099 3.732647 4.595821 5.418058 15 O 5.203161 3.448943 3.449301 5.580660 7.062332 16 H 4.663039 4.031830 1.081139 2.427662 4.756365 17 H 4.238499 2.728201 1.081617 3.715486 5.565072 18 H 3.455874 1.081618 2.728208 4.945862 6.016365 19 H 2.694768 1.081139 4.031829 5.614492 5.932370 11 12 13 14 15 11 H 0.000000 12 H 2.492752 0.000000 13 S 5.808667 4.584623 0.000000 14 O 5.417553 4.594684 1.403654 0.000000 15 O 7.062081 5.580057 1.406223 2.649305 0.000000 16 H 5.932369 5.614487 3.583543 4.259500 4.017210 17 H 6.016375 4.945866 2.796642 3.925995 2.883134 18 H 5.565068 3.715492 2.796672 3.925776 2.882986 19 H 4.756365 2.427666 3.583224 4.258592 4.016616 16 17 18 19 16 H 0.000000 17 H 1.796834 0.000000 18 H 3.754677 2.125887 0.000000 19 H 5.112668 3.754669 1.796835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112060 0.6419241 0.6261376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8922145422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000314 0.000000 -0.000502 Rot= 1.000000 0.000000 0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941239827256E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000515569 -0.000006884 -0.000749599 2 6 0.000515745 0.000007671 -0.000749726 3 6 0.000237296 -0.000007226 -0.000261351 4 6 -0.000146863 0.000011473 0.000374232 5 6 -0.000146982 -0.000011715 0.000374151 6 6 0.000237045 0.000007513 -0.000261402 7 6 0.000761746 0.000066078 -0.001224659 8 6 0.000762167 -0.000064870 -0.001225201 9 1 0.000023943 -0.000001059 -0.000031934 10 1 -0.000041842 -0.000002407 0.000068510 11 1 -0.000041855 0.000002354 0.000068496 12 1 0.000023908 0.000001089 -0.000031947 13 16 -0.001245325 0.000001647 0.002156332 14 8 -0.001396662 -0.000002218 0.001340502 15 8 -0.000329147 -0.000001671 0.000614399 16 1 0.000068010 -0.000008635 -0.000129125 17 1 0.000067665 -0.000017321 -0.000101344 18 1 0.000067625 0.000017427 -0.000101274 19 1 0.000067959 0.000008752 -0.000129060 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156332 RMS 0.000544871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003247903 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37354 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749770 -0.743825 -0.760336 2 6 0 0.749973 0.744604 -0.759747 3 6 0 1.876876 1.416329 -0.090089 4 6 0 2.887747 0.728630 0.474747 5 6 0 2.887502 -0.729415 0.474249 6 6 0 1.876419 -1.416388 -0.091090 7 6 0 -0.223935 -1.474073 -1.332063 8 6 0 -0.223600 1.475570 -1.330779 9 1 0 1.856422 2.506453 -0.083392 10 1 0 3.727493 1.228576 0.955897 11 1 0 3.727064 -1.229972 0.955085 12 1 0 1.855597 -2.506510 -0.085138 13 16 0 -1.937211 -0.000058 0.567494 14 8 0 -1.472494 -0.001231 1.892002 15 8 0 -3.134366 0.000134 -0.170159 16 1 0 -0.236413 2.556433 -1.315064 17 1 0 -1.053110 1.061726 -1.887980 18 1 0 -1.053256 -1.059562 -1.889051 19 1 0 -0.237043 -2.554945 -1.317209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874804 2.468665 1.346784 0.000000 5 C 2.468665 2.874806 2.438044 1.458045 0.000000 6 C 1.472945 2.527028 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782899 4.218889 3.674006 8 C 2.489692 1.344705 2.440250 3.674006 4.218891 9 H 3.499606 2.187646 1.090337 2.129743 3.441647 10 H 3.962658 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962659 3.393890 2.184330 1.089323 12 H 2.187648 3.499606 3.922899 3.441647 2.129743 13 S 3.088073 3.088211 4.121387 4.880554 4.880421 14 O 3.539040 3.539407 4.142034 4.642522 4.642181 15 O 3.998537 3.998743 5.208125 6.100202 6.100033 16 H 3.488837 2.136365 2.695624 4.037903 4.874144 17 H 2.789619 2.150485 3.455861 4.606928 4.931200 18 H 2.150486 2.789620 4.236977 4.931194 4.606925 19 H 2.136367 3.488838 4.663207 4.874145 4.037903 6 7 8 9 10 6 C 0.000000 7 C 2.440252 0.000000 8 C 3.782899 2.949642 0.000000 9 H 3.922899 4.661722 2.635372 0.000000 10 H 3.393890 5.305926 4.571764 2.492789 0.000000 11 H 2.134038 4.571764 5.305928 4.305648 2.458548 12 H 1.090337 2.635375 4.661720 5.012963 4.305649 13 S 4.121104 2.952347 2.952521 4.593246 5.809412 14 O 4.141322 3.758026 3.758589 4.612195 5.424812 15 O 5.207759 3.463223 3.463598 5.585440 7.061316 16 H 4.663204 4.030561 1.081054 2.428882 4.757417 17 H 4.236980 2.725225 1.081585 3.716066 5.565037 18 H 3.455862 1.081586 2.725232 4.943996 6.015385 19 H 2.695626 1.081054 4.030560 5.614504 5.932924 11 12 13 14 15 11 H 0.000000 12 H 2.492790 0.000000 13 S 5.809210 4.592780 0.000000 14 O 5.424299 4.611041 1.403668 0.000000 15 O 7.061059 5.584821 1.406169 2.648458 0.000000 16 H 5.932923 5.614500 3.601720 4.284251 4.030336 17 H 6.015393 4.943999 2.817512 3.948927 2.899917 18 H 5.565034 3.716071 2.817542 3.948695 2.899753 19 H 4.757417 2.428886 3.601406 4.283320 4.029719 16 17 18 19 16 H 0.000000 17 H 1.797046 0.000000 18 H 3.751282 2.121289 0.000000 19 H 5.111379 3.751274 1.797047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996249 0.6389120 0.6249061 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5846069392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965652492124E-02 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482927 -0.000006019 -0.000700017 2 6 0.000483121 0.000006770 -0.000700175 3 6 0.000225137 -0.000008909 -0.000249708 4 6 -0.000141427 0.000011723 0.000340949 5 6 -0.000141539 -0.000011933 0.000340867 6 6 0.000224881 0.000009185 -0.000249741 7 6 0.000701724 0.000054340 -0.001114586 8 6 0.000702184 -0.000053214 -0.001115156 9 1 0.000023017 -0.000001271 -0.000030706 10 1 -0.000040140 -0.000002396 0.000062564 11 1 -0.000040151 0.000002349 0.000062548 12 1 0.000022987 0.000001299 -0.000030715 13 16 -0.001122581 0.000001791 0.001986346 14 8 -0.001336243 -0.000002235 0.001251240 15 8 -0.000294295 -0.000001688 0.000565447 16 1 0.000062095 -0.000006958 -0.000114935 17 1 0.000063155 -0.000014076 -0.000094713 18 1 0.000063110 0.000014177 -0.000094641 19 1 0.000062041 0.000007064 -0.000114868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986346 RMS 0.000503684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003516724 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.61784 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755157 -0.743829 -0.768231 2 6 0 0.755362 0.744616 -0.767644 3 6 0 1.879276 1.416378 -0.092989 4 6 0 2.886302 0.728646 0.478616 5 6 0 2.886056 -0.729434 0.478117 6 6 0 1.878815 -1.416433 -0.093990 7 6 0 -0.216101 -1.473531 -1.344563 8 6 0 -0.215760 1.475041 -1.343286 9 1 0 1.859440 2.506513 -0.087576 10 1 0 3.723165 1.228550 0.964797 11 1 0 3.722735 -1.229953 0.963983 12 1 0 1.858610 -2.506566 -0.089323 13 16 0 -1.941905 -0.000050 0.575801 14 8 0 -1.483866 -0.001250 1.902671 15 8 0 -3.136802 0.000119 -0.165449 16 1 0 -0.228214 2.555865 -1.330157 17 1 0 -1.044769 1.059688 -1.900050 18 1 0 -1.044921 -1.057511 -1.901111 19 1 0 -0.228852 -2.554362 -1.332293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527071 1.472958 0.000000 4 C 2.874821 2.468669 1.346777 0.000000 5 C 2.468668 2.874822 2.438088 1.458080 0.000000 6 C 1.472958 2.527072 2.832811 2.438088 1.346777 7 C 1.344606 2.489328 3.782673 4.218824 3.674128 8 C 2.489328 1.344605 2.440463 3.674129 4.218825 9 H 3.499637 2.187638 1.090329 2.129749 3.441701 10 H 3.962669 3.470361 2.134039 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499637 3.923000 3.441701 2.129749 13 S 3.103832 3.103968 4.129766 4.883854 4.883723 14 O 3.563477 3.563852 4.159693 4.653929 4.653582 15 O 4.008010 4.008224 5.212684 6.101095 6.100921 16 H 3.488662 2.136460 2.696392 4.038638 4.874599 17 H 2.788086 2.149904 3.455826 4.606622 4.930317 18 H 2.149905 2.788087 4.235606 4.930312 4.606619 19 H 2.136462 3.488663 4.663352 4.874600 4.038638 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948573 0.000000 9 H 3.923000 4.661399 2.635754 0.000000 10 H 3.393905 5.305865 4.571996 2.492821 0.000000 11 H 2.134038 4.571995 5.305867 4.305673 2.458503 12 H 1.090330 2.635756 4.661398 5.013079 4.305674 13 S 4.129487 2.972767 2.972938 4.601428 5.809802 14 O 4.158969 3.784094 3.784675 4.629001 5.431868 15 O 5.212307 3.477420 3.477812 5.590215 7.060145 16 H 4.663350 4.029440 1.080975 2.429967 4.758359 17 H 4.235608 2.722583 1.081554 3.716557 5.564986 18 H 3.455828 1.081555 2.722590 4.942316 6.014495 19 H 2.696394 1.080976 4.029440 5.614512 5.933422 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 S 5.809603 4.600970 0.000000 14 O 5.431348 4.627828 1.403704 0.000000 15 O 7.059882 5.589580 1.406141 2.647512 0.000000 16 H 5.933421 5.614508 3.619684 4.308907 4.043299 17 H 6.014502 4.942318 2.838615 3.972290 2.916870 18 H 5.564983 3.716561 2.838643 3.972042 2.916688 19 H 4.758359 2.429970 3.619376 4.307950 4.042656 16 17 18 19 16 H 0.000000 17 H 1.797244 0.000000 18 H 3.748264 2.117200 0.000000 19 H 5.110228 3.748257 1.797244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881691 0.6359095 0.6236560 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2777270841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000314 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988250152437E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000451454 -0.000005428 -0.000651516 2 6 0.000451641 0.000006145 -0.000651680 3 6 0.000212137 -0.000010090 -0.000235607 4 6 -0.000133547 0.000011692 0.000307726 5 6 -0.000133657 -0.000011878 0.000307657 6 6 0.000211886 0.000010359 -0.000235624 7 6 0.000649668 0.000044656 -0.001019106 8 6 0.000650173 -0.000043605 -0.001019722 9 1 0.000021828 -0.000001413 -0.000028938 10 1 -0.000038050 -0.000002357 0.000056694 11 1 -0.000038060 0.000002313 0.000056680 12 1 0.000021792 0.000001440 -0.000028945 13 16 -0.001025343 0.000001931 0.001842466 14 8 -0.001273894 -0.000002254 0.001168714 15 8 -0.000260689 -0.000001706 0.000514853 16 1 0.000057130 -0.000005620 -0.000103093 17 1 0.000059255 -0.000011425 -0.000088807 18 1 0.000059209 0.000011521 -0.000088737 19 1 0.000057066 0.000005717 -0.000103016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842466 RMS 0.000467189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003770532 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86213 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760575 -0.743831 -0.776145 2 6 0 0.760783 0.744627 -0.775560 3 6 0 1.881694 1.416419 -0.095931 4 6 0 2.884858 0.728661 0.482377 5 6 0 2.884610 -0.729450 0.481877 6 6 0 1.881231 -1.416471 -0.096933 7 6 0 -0.208267 -1.473059 -1.356913 8 6 0 -0.207920 1.474582 -1.355644 9 1 0 1.862495 2.506565 -0.091797 10 1 0 3.718829 1.228526 0.973533 11 1 0 3.718396 -1.229936 0.972717 12 1 0 1.861660 -2.506613 -0.093545 13 16 0 -1.946557 -0.000040 0.584121 14 8 0 -1.495529 -0.001272 1.913441 15 8 0 -3.139121 0.000103 -0.160851 16 1 0 -0.220055 2.555362 -1.344803 17 1 0 -1.036316 1.057877 -1.912255 18 1 0 -1.036475 -1.055686 -1.913304 19 1 0 -0.220703 -2.553844 -1.346927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874837 2.468674 1.346769 0.000000 5 C 2.468674 2.874838 2.438126 1.458111 0.000000 6 C 1.472971 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782472 4.218765 3.674234 8 C 2.489008 1.344515 2.440645 3.674234 4.218766 9 H 3.499662 2.187630 1.090323 2.129752 3.441746 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962681 3.393917 2.184335 1.089315 12 H 2.187632 3.499662 3.923084 3.441746 2.129753 13 S 3.119633 3.119768 4.138155 4.887118 4.886989 14 O 3.588214 3.588598 4.177686 4.665676 4.665323 15 O 4.017420 4.017641 5.217160 6.101874 6.101696 16 H 3.488507 2.136549 2.697077 4.039295 4.875007 17 H 2.786703 2.149364 3.455773 4.606327 4.929510 18 H 2.149366 2.786705 4.234367 4.929506 4.606325 19 H 2.136551 3.488508 4.663481 4.875008 4.039296 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782472 2.947642 0.000000 9 H 3.923084 4.661114 2.636080 0.000000 10 H 3.393917 5.305811 4.572195 2.492847 0.000000 11 H 2.134038 4.572195 5.305812 4.305694 2.458463 12 H 1.090323 2.636082 4.661113 5.013179 4.305694 13 S 4.137882 2.993167 2.993335 4.609643 5.810130 14 O 4.176949 3.810305 3.810906 4.646133 5.439242 15 O 5.216772 3.491515 3.491928 5.594935 7.058848 16 H 4.663479 4.028456 1.080902 2.430930 4.759199 17 H 4.234368 2.720240 1.081526 3.716971 5.564916 18 H 3.455775 1.081527 2.720247 4.940805 6.013682 19 H 2.697078 1.080903 4.028456 5.614518 5.933867 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 S 5.809934 4.609192 0.000000 14 O 5.438712 4.644938 1.403753 0.000000 15 O 7.058577 5.594280 1.406127 2.646524 0.000000 16 H 5.933867 5.614515 3.637531 4.333517 4.056111 17 H 6.013687 4.940805 2.860003 3.996076 2.933955 18 H 5.564915 3.716974 2.860029 3.995811 2.933753 19 H 4.759200 2.430933 3.637228 4.332529 4.055439 16 17 18 19 16 H 0.000000 17 H 1.797427 0.000000 18 H 3.745584 2.113563 0.000000 19 H 5.109207 3.745577 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768427 0.6329137 0.6223845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9716185655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100921830946E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421623 -0.000005064 -0.000605175 2 6 0.000421808 0.000005747 -0.000605334 3 6 0.000198886 -0.000010828 -0.000220344 4 6 -0.000124011 0.000011431 0.000275580 5 6 -0.000124123 -0.000011596 0.000275526 6 6 0.000198643 0.000011087 -0.000220347 7 6 0.000604360 0.000036838 -0.000936020 8 6 0.000604918 -0.000035849 -0.000936692 9 1 0.000020464 -0.000001489 -0.000026863 10 1 -0.000035705 -0.000002291 0.000051065 11 1 -0.000035717 0.000002251 0.000051057 12 1 0.000020424 0.000001515 -0.000026868 13 16 -0.000948092 0.000002071 0.001719708 14 8 -0.001212132 -0.000002278 0.001093014 15 8 -0.000228827 -0.000001725 0.000464892 16 1 0.000052912 -0.000004562 -0.000093137 17 1 0.000055889 -0.000009276 -0.000083542 18 1 0.000055840 0.000009369 -0.000083465 19 1 0.000052840 0.000004652 -0.000093055 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719708 RMS 0.000434825 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003991860 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10643 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766012 -0.743831 -0.784044 2 6 0 0.766223 0.744635 -0.783461 3 6 0 1.884120 1.416453 -0.098885 4 6 0 2.883439 0.728673 0.485998 5 6 0 2.883190 -0.729465 0.485497 6 6 0 1.883653 -1.416502 -0.099887 7 6 0 -0.200419 -1.472649 -1.369138 8 6 0 -0.200065 1.474185 -1.367879 9 1 0 1.865556 2.506608 -0.095990 10 1 0 3.714528 1.228505 0.982040 11 1 0 3.714093 -1.229922 0.981221 12 1 0 1.864715 -2.506652 -0.097738 13 16 0 -1.951207 -0.000029 0.592481 14 8 0 -1.507444 -0.001295 1.924302 15 8 0 -3.141309 0.000085 -0.156409 16 1 0 -0.211909 2.554918 -1.359075 17 1 0 -1.027735 1.056266 -1.924607 18 1 0 -1.027902 -1.054061 -1.925644 19 1 0 -0.212569 -2.553386 -1.361186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874852 2.468681 1.346762 0.000000 5 C 2.468681 2.874853 2.438157 1.458139 0.000000 6 C 1.472983 2.527140 2.832955 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218712 3.674322 8 C 2.488727 1.344432 2.440800 3.674322 4.218713 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962691 3.393926 2.184337 1.089311 12 H 2.187625 3.499682 3.923153 3.441784 2.129754 13 S 3.135497 3.135628 4.146582 4.890414 4.890287 14 O 3.613184 3.613579 4.195951 4.677759 4.677399 15 O 4.026722 4.026953 5.221527 6.102550 6.102366 16 H 3.488372 2.136632 2.697688 4.039882 4.875373 17 H 2.785455 2.148863 3.455704 4.606041 4.928770 18 H 2.148865 2.785458 4.233244 4.928767 4.606040 19 H 2.136634 3.488373 4.663596 4.875374 4.039882 6 7 8 9 10 6 C 0.000000 7 C 2.440801 0.000000 8 C 3.782294 2.946833 0.000000 9 H 3.923153 4.660863 2.636359 0.000000 10 H 3.393925 5.305759 4.572364 2.492869 0.000000 11 H 2.134038 4.572364 5.305761 4.305709 2.458427 12 H 1.090318 2.636361 4.660862 5.013261 4.305709 13 S 4.146314 3.013605 3.013771 4.617889 5.810473 14 O 4.195199 3.836658 3.837283 4.663506 5.446950 15 O 5.221126 3.505494 3.505930 5.599554 7.057449 16 H 4.663594 4.027596 1.080834 2.431786 4.759948 17 H 4.233245 2.718162 1.081499 3.717320 5.564829 18 H 3.455706 1.081500 2.718169 4.939443 6.012934 19 H 2.697690 1.080835 4.027596 5.614523 5.934265 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 S 5.810282 4.617447 0.000000 14 O 5.446410 4.662287 1.403807 0.000000 15 O 7.057171 5.598879 1.406123 2.645539 0.000000 16 H 5.934265 5.614520 3.655336 4.358119 4.068779 17 H 6.012938 4.939443 2.881717 4.020281 2.951142 18 H 5.564828 3.717323 2.881741 4.019995 2.950916 19 H 4.759948 2.431788 3.655039 4.357098 4.068073 16 17 18 19 16 H 0.000000 17 H 1.797598 0.000000 18 H 3.743204 2.110327 0.000000 19 H 5.108305 3.743197 1.797597 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656505 0.6299217 0.6210890 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6663153417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102872686992E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393785 -0.000004860 -0.000561701 2 6 0.000393986 0.000005515 -0.000561892 3 6 0.000185893 -0.000011204 -0.000205018 4 6 -0.000113558 0.000010991 0.000245325 5 6 -0.000113664 -0.000011134 0.000245274 6 6 0.000185642 0.000011449 -0.000205001 7 6 0.000564784 0.000030598 -0.000863485 8 6 0.000565375 -0.000029672 -0.000864186 9 1 0.000019029 -0.000001505 -0.000024679 10 1 -0.000033231 -0.000002206 0.000045800 11 1 -0.000033241 0.000002170 0.000045790 12 1 0.000018994 0.000001529 -0.000024682 13 16 -0.000886041 0.000002220 0.001613829 14 8 -0.001152905 -0.000002312 0.001024164 15 8 -0.000199244 -0.000001750 0.000417324 16 1 0.000049289 -0.000003729 -0.000084698 17 1 0.000052974 -0.000007535 -0.000078814 18 1 0.000052919 0.000007625 -0.000078735 19 1 0.000049216 0.000003810 -0.000084614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613829 RMS 0.000406124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004165876 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35072 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771455 -0.743829 -0.791902 2 6 0 0.771669 0.744643 -0.791322 3 6 0 1.886544 1.416481 -0.101830 4 6 0 2.882067 0.728684 0.489455 5 6 0 2.881816 -0.729478 0.488954 6 6 0 1.886074 -1.416526 -0.102832 7 6 0 -0.192548 -1.472292 -1.381256 8 6 0 -0.192185 1.473842 -1.380007 9 1 0 1.868595 2.506643 -0.100105 10 1 0 3.710302 1.228485 0.990269 11 1 0 3.709865 -1.229909 0.989449 12 1 0 1.867748 -2.506683 -0.101854 13 16 0 -1.955884 -0.000017 0.600902 14 8 0 -1.519585 -0.001321 1.935243 15 8 0 -3.143355 0.000066 -0.152153 16 1 0 -0.203758 2.554528 -1.373030 17 1 0 -1.019015 1.054832 -1.937113 18 1 0 -1.019192 -1.052613 -1.938136 19 1 0 -0.204431 -2.552981 -1.375126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874867 2.438182 1.458163 0.000000 6 C 1.472995 2.527165 2.833007 2.438182 1.346754 7 C 1.344358 2.488481 3.782137 4.218662 3.674394 8 C 2.488480 1.344357 2.440930 3.674394 4.218663 9 H 3.499696 2.187618 1.090312 2.129752 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962700 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129753 13 S 3.151435 3.151564 4.155064 4.893792 4.893669 14 O 3.638339 3.638746 4.214445 4.690177 4.689809 15 O 4.035888 4.036130 5.225767 6.103135 6.102945 16 H 3.488254 2.136710 2.698234 4.040405 4.875700 17 H 2.784327 2.148396 3.455623 4.605763 4.928088 18 H 2.148399 2.784330 4.232227 4.928087 4.605762 19 H 2.136711 3.488255 4.663699 4.875701 4.040406 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782137 2.946134 0.000000 9 H 3.923209 4.660642 2.636597 0.000000 10 H 3.393930 5.305711 4.572506 2.492888 0.000000 11 H 2.134037 4.572506 5.305712 4.305720 2.458394 12 H 1.090312 2.636598 4.660641 5.013327 4.305720 13 S 4.154802 3.034122 3.034286 4.626164 5.810894 14 O 4.213677 3.863153 3.863803 4.681057 5.455009 15 O 5.225353 3.519345 3.519807 5.604041 7.055973 16 H 4.663697 4.026845 1.080771 2.432546 4.760614 17 H 4.232226 2.716318 1.081474 3.717614 5.564725 18 H 3.455625 1.081474 2.716325 4.938216 6.012244 19 H 2.698235 1.080772 4.026845 5.614527 5.934620 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 S 5.810707 4.625733 0.000000 14 O 5.454457 4.679812 1.403861 0.000000 15 O 7.055686 5.603345 1.406121 2.644589 0.000000 16 H 5.934620 5.614525 3.673153 4.382743 4.081304 17 H 6.012247 4.938215 2.903782 4.044895 2.968406 18 H 5.564725 3.717617 2.903801 4.044586 2.968153 19 H 4.760613 2.432548 3.672860 4.381683 4.080562 16 17 18 19 16 H 0.000000 17 H 1.797755 0.000000 18 H 3.741089 2.107445 0.000000 19 H 5.107510 3.741082 1.797754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545987 0.6269313 0.6197672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3618577806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104693226723E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368200 -0.000004770 -0.000521676 2 6 0.000368406 0.000005392 -0.000521884 3 6 0.000173521 -0.000011295 -0.000190303 4 6 -0.000102776 0.000010420 0.000217430 5 6 -0.000102879 -0.000010543 0.000217388 6 6 0.000173268 0.000011529 -0.000190269 7 6 0.000530058 0.000025652 -0.000799895 8 6 0.000530679 -0.000024778 -0.000800624 9 1 0.000017609 -0.000001477 -0.000022533 10 1 -0.000030743 -0.000002107 0.000040985 11 1 -0.000030753 0.000002074 0.000040976 12 1 0.000017573 0.000001499 -0.000022533 13 16 -0.000835404 0.000002378 0.001521522 14 8 -0.001097590 -0.000002355 0.000961900 15 8 -0.000172224 -0.000001781 0.000373427 16 1 0.000046156 -0.000003068 -0.000077495 17 1 0.000050440 -0.000006125 -0.000074545 18 1 0.000050382 0.000006211 -0.000074465 19 1 0.000046078 0.000003143 -0.000077406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521522 RMS 0.000380689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004294286 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59502 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776898 -0.743826 -0.799702 2 6 0 0.777116 0.744648 -0.799125 3 6 0 1.888962 1.416503 -0.104751 4 6 0 2.880758 0.728694 0.492733 5 6 0 2.880506 -0.729490 0.492231 6 6 0 1.888487 -1.416544 -0.105752 7 6 0 -0.184648 -1.471984 -1.393275 8 6 0 -0.184276 1.473547 -1.392038 9 1 0 1.871597 2.506671 -0.104113 10 1 0 3.706179 1.228467 0.998190 11 1 0 3.705739 -1.229897 0.997368 12 1 0 1.870743 -2.506707 -0.105862 13 16 0 -1.960609 -0.000002 0.609392 14 8 0 -1.531934 -0.001348 1.946256 15 8 0 -3.145253 0.000045 -0.148100 16 1 0 -0.195590 2.554186 -1.386708 17 1 0 -1.010154 1.053556 -1.949772 18 1 0 -1.010341 -1.051322 -1.950779 19 1 0 -0.196277 -2.552624 -1.388787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 1.473006 0.000000 4 C 2.874879 2.468697 1.346747 0.000000 5 C 2.468697 2.874880 2.438203 1.458184 0.000000 6 C 1.473007 2.527186 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218616 3.674452 8 C 2.488264 1.344289 2.441040 3.674452 4.218617 9 H 3.499706 2.187614 1.090306 2.129750 3.441840 10 H 3.962706 3.470423 2.134037 1.089302 2.184336 11 H 3.470423 3.962707 3.393932 2.184337 1.089302 12 H 2.187615 3.499706 3.923252 3.441840 2.129751 13 S 3.167454 3.167580 4.163614 4.897290 4.897170 14 O 3.663641 3.664060 4.233138 4.702929 4.702552 15 O 4.044898 4.045151 5.229871 6.103639 6.103443 16 H 3.488150 2.136782 2.698721 4.040871 4.875993 17 H 2.783306 2.147963 3.455532 4.605492 4.927460 18 H 2.147965 2.783311 4.231305 4.927460 4.605493 19 H 2.136783 3.488152 4.663791 4.875994 4.040871 6 7 8 9 10 6 C 0.000000 7 C 2.441041 0.000000 8 C 3.781998 2.945531 0.000000 9 H 3.923252 4.660448 2.636799 0.000000 10 H 3.393932 5.305664 4.572624 2.492904 0.000000 11 H 2.134037 4.572624 5.305665 4.305726 2.458364 12 H 1.090307 2.636800 4.660447 5.013378 4.305727 13 S 4.163360 3.054741 3.054902 4.634469 5.811436 14 O 4.232351 3.889783 3.890463 4.698744 5.463432 15 O 5.229442 3.533060 3.533550 5.608377 7.054439 16 H 4.663789 4.026190 1.080712 2.433222 4.761205 17 H 4.231303 2.714682 1.081450 3.717860 5.564608 18 H 3.455534 1.081451 2.714690 4.937110 6.011607 19 H 2.698722 1.080713 4.026191 5.614531 5.934937 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 S 5.811254 4.634050 0.000000 14 O 5.462869 4.697469 1.403913 0.000000 15 O 7.054144 5.607656 1.406120 2.643695 0.000000 16 H 5.934937 5.614529 3.691014 4.407405 4.093690 17 H 6.011608 4.937108 2.926204 4.069903 2.985725 18 H 5.564608 3.717863 2.926219 4.069568 2.985444 19 H 4.761205 2.433223 3.690727 4.406302 4.092907 16 17 18 19 16 H 0.000000 17 H 1.797901 0.000000 18 H 3.739209 2.104878 0.000000 19 H 5.106811 3.739202 1.797900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436943 0.6239409 0.6184168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0583029396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106397824813E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000344970 -0.000004750 -0.000485334 2 6 0.000345180 0.000005345 -0.000485555 3 6 0.000162063 -0.000011181 -0.000176700 4 6 -0.000092157 0.000009766 0.000192196 5 6 -0.000092259 -0.000009871 0.000192164 6 6 0.000161806 0.000011404 -0.000176650 7 6 0.000499479 0.000021736 -0.000743964 8 6 0.000500130 -0.000020912 -0.000744721 9 1 0.000016258 -0.000001421 -0.000020517 10 1 -0.000028333 -0.000002000 0.000036658 11 1 -0.000028342 0.000001970 0.000036650 12 1 0.000016223 0.000001442 -0.000020514 13 16 -0.000793237 0.000002549 0.001440209 14 8 -0.001046993 -0.000002407 0.000905866 15 8 -0.000147927 -0.000001823 0.000333961 16 1 0.000043419 -0.000002544 -0.000071301 17 1 0.000048221 -0.000004983 -0.000070661 18 1 0.000048160 0.000005065 -0.000070578 19 1 0.000043338 0.000002615 -0.000071209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440209 RMS 0.000358169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004380891 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 6.83931 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.782335 -0.743821 -0.807432 2 6 0 0.782557 0.744653 -0.806859 3 6 0 1.891370 1.416520 -0.107639 4 6 0 2.879525 0.728702 0.495824 5 6 0 2.879270 -0.729500 0.495322 6 6 0 1.890892 -1.416558 -0.108639 7 6 0 -0.176717 -1.471717 -1.405202 8 6 0 -0.176335 1.473294 -1.403978 9 1 0 1.874550 2.506692 -0.107997 10 1 0 3.702178 1.228450 1.005787 11 1 0 3.701736 -1.229886 1.004962 12 1 0 1.873689 -2.506724 -0.109746 13 16 0 -1.965394 0.000014 0.617955 14 8 0 -1.544478 -0.001379 1.957331 15 8 0 -3.147004 0.000022 -0.144254 16 1 0 -0.187400 2.553886 -1.400138 17 1 0 -1.001150 1.052419 -1.962574 18 1 0 -1.001349 -1.050171 -1.963565 19 1 0 -0.188103 -2.552310 -1.402198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874892 2.468706 1.346740 0.000000 5 C 2.468706 2.874893 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833079 2.438219 1.346740 7 C 1.344226 2.488075 3.781874 4.218574 3.674499 8 C 2.488075 1.344226 2.441132 3.674499 4.218574 9 H 3.499711 2.187611 1.090302 2.129747 3.441860 10 H 3.962713 3.470437 2.134037 1.089297 2.184335 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187612 3.499712 3.923285 3.441860 2.129747 13 S 3.183557 3.183680 4.172243 4.900933 4.900817 14 O 3.689065 3.689499 4.252010 4.716017 4.715631 15 O 4.053741 4.054007 5.233834 6.104074 6.103871 16 H 3.488060 2.136849 2.699156 4.041286 4.876255 17 H 2.782383 2.147559 3.455435 4.605231 4.926881 18 H 2.147562 2.782388 4.230467 4.926882 4.605232 19 H 2.136850 3.488061 4.663873 4.876255 4.041286 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781874 2.945012 0.000000 9 H 3.923284 4.660277 2.636970 0.000000 10 H 3.393931 5.305620 4.572721 2.492918 0.000000 11 H 2.134036 4.572721 5.305621 4.305729 2.458336 12 H 1.090302 2.636971 4.660277 5.013416 4.305730 13 S 4.171997 3.075471 3.075630 4.642802 5.812129 14 O 4.251203 3.916542 3.917254 4.716540 5.472231 15 O 5.233389 3.546634 3.547155 5.612550 7.052866 16 H 4.663871 4.025621 1.080656 2.433823 4.761730 17 H 4.230465 2.713230 1.081428 3.718067 5.564481 18 H 3.455437 1.081428 2.713238 4.936112 6.011018 19 H 2.699156 1.080657 4.025622 5.614534 5.935219 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 S 5.811953 4.642396 0.000000 14 O 5.471654 4.715233 1.403959 0.000000 15 O 7.052560 5.611802 1.406116 2.642868 0.000000 16 H 5.935219 5.614533 3.708939 4.432115 4.105937 17 H 6.011018 4.936109 2.948975 4.095284 3.003084 18 H 5.564482 3.718069 2.948985 4.094921 3.002771 19 H 4.761730 2.433824 3.708658 4.430964 4.105109 16 17 18 19 16 H 0.000000 17 H 1.798035 0.000000 18 H 3.737538 2.102590 0.000000 19 H 5.106197 3.737531 1.798033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329453 0.6209497 0.6170364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7557276218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107999590990E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324097 -0.000004775 -0.000452707 2 6 0.000324308 0.000005344 -0.000452942 3 6 0.000151690 -0.000010929 -0.000164459 4 6 -0.000082070 0.000009095 0.000169724 5 6 -0.000082171 -0.000009184 0.000169701 6 6 0.000151431 0.000011142 -0.000164393 7 6 0.000472446 0.000018651 -0.000694649 8 6 0.000473125 -0.000017873 -0.000695433 9 1 0.000015019 -0.000001347 -0.000018695 10 1 -0.000026058 -0.000001891 0.000032820 11 1 -0.000026066 0.000001864 0.000032813 12 1 0.000014983 0.000001367 -0.000018691 13 16 -0.000757349 0.000002733 0.001368023 14 8 -0.001001441 -0.000002470 0.000855542 15 8 -0.000126364 -0.000001873 0.000299233 16 1 0.000041013 -0.000002124 -0.000065933 17 1 0.000046271 -0.000004053 -0.000067100 18 1 0.000046207 0.000004131 -0.000067016 19 1 0.000040928 0.000002189 -0.000065837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368023 RMS 0.000338241 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004437144 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.08361 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787765 -0.743815 -0.815086 2 6 0 0.787991 0.744656 -0.814517 3 6 0 1.893770 1.416533 -0.110492 4 6 0 2.878373 0.728710 0.498727 5 6 0 2.878117 -0.729510 0.498225 6 6 0 1.893286 -1.416567 -0.111491 7 6 0 -0.168757 -1.471487 -1.417040 8 6 0 -0.168363 1.473078 -1.415830 9 1 0 1.877452 2.506707 -0.111752 10 1 0 3.698311 1.228434 1.013057 11 1 0 3.697866 -1.229877 1.012230 12 1 0 1.876584 -2.506735 -0.113500 13 16 0 -1.970244 0.000033 0.626589 14 8 0 -1.557211 -0.001412 1.968461 15 8 0 -3.148611 -0.000003 -0.140611 16 1 0 -0.179187 2.553624 -1.413340 17 1 0 -0.992011 1.051407 -1.975507 18 1 0 -0.992223 -1.049144 -1.976479 19 1 0 -0.179907 -2.552033 -1.415379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874904 2.468716 1.346734 0.000000 5 C 2.468716 2.874905 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833101 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218534 3.674535 8 C 2.487908 1.344169 2.441208 3.674535 4.218535 9 H 3.499713 2.187608 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134037 1.089292 2.184334 11 H 3.470451 3.962721 3.393929 2.184334 1.089292 12 H 2.187609 3.499714 3.923307 3.441875 2.129743 13 S 3.199742 3.199861 4.180952 4.904732 4.904621 14 O 3.714594 3.715044 4.271051 4.729440 4.729043 15 O 4.062417 4.062696 5.237660 6.104450 6.104239 16 H 3.487981 2.136911 2.699544 4.041656 4.876490 17 H 2.781547 2.147185 3.455333 4.604980 4.926348 18 H 2.147188 2.781553 4.229707 4.926350 4.604982 19 H 2.136912 3.487982 4.663945 4.876490 4.041656 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944565 0.000000 9 H 3.923306 4.660126 2.637114 0.000000 10 H 3.393929 5.305578 4.572801 2.492931 0.000000 11 H 2.134036 4.572800 5.305579 4.305729 2.458311 12 H 1.090298 2.637114 4.660126 5.013443 4.305730 13 S 4.180716 3.096311 3.096467 4.651164 5.812989 14 O 4.270222 3.943417 3.944165 4.734433 5.481408 15 O 5.237197 3.560065 3.560621 5.616559 7.051265 16 H 4.663944 4.025127 1.080604 2.434357 4.762197 17 H 4.229704 2.711942 1.081407 3.718239 5.564348 18 H 3.455336 1.081408 2.711950 4.935212 6.010474 19 H 2.699544 1.080605 4.025127 5.614537 5.935470 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 S 5.812819 4.650774 0.000000 14 O 5.480816 4.733091 1.404001 0.000000 15 O 7.050949 5.615783 1.406110 2.642109 0.000000 16 H 5.935471 5.614536 3.726932 4.456875 4.118049 17 H 6.010472 4.935208 2.972075 4.121015 3.020468 18 H 5.564349 3.718241 2.972080 4.120620 3.020119 19 H 4.762196 2.434357 3.726658 4.455672 4.117171 16 17 18 19 16 H 0.000000 17 H 1.798158 0.000000 18 H 3.736053 2.100551 0.000000 19 H 5.105658 3.736046 1.798156 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223592 0.6179574 0.6156247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4542234928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109510351016E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305499 -0.000004822 -0.000423666 2 6 0.000305714 0.000005369 -0.000423915 3 6 0.000142461 -0.000010597 -0.000153665 4 6 -0.000072750 0.000008440 0.000149947 5 6 -0.000072849 -0.000008514 0.000149934 6 6 0.000142199 0.000010801 -0.000153583 7 6 0.000448467 0.000016220 -0.000651053 8 6 0.000449174 -0.000015485 -0.000651866 9 1 0.000013910 -0.000001270 -0.000017090 10 1 -0.000023963 -0.000001783 0.000029455 11 1 -0.000023971 0.000001760 0.000029449 12 1 0.000013873 0.000001288 -0.000017083 13 16 -0.000726183 0.000002936 0.001303524 14 8 -0.000960854 -0.000002545 0.000810395 15 8 -0.000107420 -0.000001933 0.000269188 16 1 0.000038881 -0.000001787 -0.000061257 17 1 0.000044543 -0.000003298 -0.000063821 18 1 0.000044475 0.000003373 -0.000063735 19 1 0.000038793 0.000001847 -0.000061158 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303524 RMS 0.000320605 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004475820 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.32790 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.793187 -0.743808 -0.822662 2 6 0 0.793418 0.744657 -0.822097 3 6 0 1.896162 1.416542 -0.113311 4 6 0 2.877306 0.728716 0.501446 5 6 0 2.877048 -0.729518 0.500944 6 6 0 1.895674 -1.416572 -0.114309 7 6 0 -0.160770 -1.471288 -1.428786 8 6 0 -0.160363 1.472893 -1.427591 9 1 0 1.880304 2.506718 -0.115384 10 1 0 3.694582 1.228419 1.020005 11 1 0 3.694135 -1.229868 1.019177 12 1 0 1.879427 -2.506741 -0.117130 13 16 0 -1.975158 0.000054 0.635289 14 8 0 -1.570129 -0.001448 1.979637 15 8 0 -3.150080 -0.000030 -0.137160 16 1 0 -0.170953 2.553395 -1.426327 17 1 0 -0.982744 1.050505 -1.988551 18 1 0 -0.982970 -1.048227 -1.989504 19 1 0 -0.171692 -2.551789 -1.428344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527220 1.473041 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874917 2.438242 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441271 3.674564 4.218498 9 H 3.499711 2.187606 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184331 11 H 3.470464 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923321 3.441886 2.129738 13 S 3.216004 3.216119 4.189744 4.908693 4.908587 14 O 3.740219 3.740687 4.290256 4.743192 4.742784 15 O 4.070930 4.071225 5.241355 6.104775 6.104556 16 H 3.487911 2.136969 2.699890 4.041986 4.876700 17 H 2.780790 2.146838 3.455229 4.604740 4.925857 18 H 2.146841 2.780796 4.229017 4.925860 4.604742 19 H 2.136970 3.487912 4.664010 4.876700 4.041985 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944181 0.000000 9 H 3.923320 4.659993 2.637234 0.000000 10 H 3.393924 5.305539 4.572866 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659993 5.013459 4.305727 13 S 4.189518 3.117252 3.117404 4.659556 5.814021 14 O 4.289403 3.970399 3.971187 4.752420 5.490961 15 O 5.240872 3.573356 3.573950 5.620411 7.049647 16 H 4.664009 4.024697 1.080555 2.434832 4.762611 17 H 4.229013 2.710798 1.081387 3.718381 5.564212 18 H 3.455232 1.081388 2.710806 4.934399 6.009972 19 H 2.699890 1.080556 4.024698 5.614539 5.935695 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 S 5.813859 4.659182 0.000000 14 O 5.490353 4.751038 1.404037 0.000000 15 O 7.049319 5.619603 1.406101 2.641416 0.000000 16 H 5.935695 5.614537 3.744992 4.481685 4.130027 17 H 6.009970 4.934394 2.995475 4.147065 3.037864 18 H 5.564213 3.718383 2.995474 4.146635 3.037475 19 H 4.762610 2.434831 3.744726 4.480424 4.129095 16 17 18 19 16 H 0.000000 17 H 1.798271 0.000000 18 H 3.734731 2.098732 0.000000 19 H 5.105184 3.734724 1.798269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119432 0.6149646 0.6141807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1538930099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110940630610E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289010 -0.000004871 -0.000397944 2 6 0.000289231 0.000005396 -0.000398215 3 6 0.000134375 -0.000010226 -0.000144289 4 6 -0.000064330 0.000007831 0.000132702 5 6 -0.000064425 -0.000007892 0.000132692 6 6 0.000134102 0.000010422 -0.000144189 7 6 0.000427126 0.000014307 -0.000612433 8 6 0.000427855 -0.000013611 -0.000613262 9 1 0.000012935 -0.000001192 -0.000015698 10 1 -0.000022075 -0.000001682 0.000026525 11 1 -0.000022082 0.000001662 0.000026520 12 1 0.000012900 0.000001211 -0.000015690 13 16 -0.000698630 0.000003161 0.001245614 14 8 -0.000924897 -0.000002634 0.000769842 15 8 -0.000090885 -0.000002008 0.000243531 16 1 0.000036977 -0.000001515 -0.000057158 17 1 0.000042997 -0.000002684 -0.000060788 18 1 0.000042924 0.000002753 -0.000060700 19 1 0.000036890 0.000001571 -0.000057059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245614 RMS 0.000304976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508785 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.57220 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.798602 -0.743799 -0.830161 2 6 0 0.798837 0.744658 -0.829601 3 6 0 1.898550 1.416548 -0.116101 4 6 0 2.876325 0.728722 0.503990 5 6 0 2.876065 -0.729525 0.503487 6 6 0 1.898057 -1.416574 -0.117097 7 6 0 -0.152758 -1.471116 -1.440441 8 6 0 -0.152338 1.472734 -1.439263 9 1 0 1.883110 2.506724 -0.118902 10 1 0 3.690990 1.228406 1.026648 11 1 0 3.690541 -1.229860 1.025818 12 1 0 1.882225 -2.506743 -0.120646 13 16 0 -1.980134 0.000078 0.644048 14 8 0 -1.583228 -0.001487 1.990850 15 8 0 -3.151418 -0.000060 -0.133886 16 1 0 -0.162704 2.553194 -1.439110 17 1 0 -0.973361 1.049701 -2.001688 18 1 0 -0.973603 -1.047406 -2.002619 19 1 0 -0.163463 -2.551573 -1.441103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874927 2.468739 1.346723 0.000000 5 C 2.468739 2.874928 2.438248 1.458247 0.000000 6 C 1.473054 2.527226 2.833123 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218464 3.674586 8 C 2.487632 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187605 1.090288 2.129732 3.441893 10 H 3.962731 3.470478 2.134038 1.089282 2.184328 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499708 3.923327 3.441894 2.129733 13 S 3.232339 3.232448 4.198619 4.912812 4.912712 14 O 3.765932 3.766419 4.309623 4.757265 4.756846 15 O 4.079290 4.079601 5.244928 6.105055 6.104827 16 H 3.487849 2.137022 2.700200 4.042280 4.876888 17 H 2.780103 2.146515 3.455125 4.604512 4.925406 18 H 2.146519 2.780110 4.228390 4.925410 4.604515 19 H 2.137023 3.487850 4.664067 4.876888 4.042279 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943851 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393918 5.305502 4.572919 2.492953 0.000000 11 H 2.134037 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659875 5.013467 4.305722 13 S 4.198405 3.138281 3.138429 4.667978 5.815223 14 O 4.308742 3.997476 3.998306 4.770501 5.500882 15 O 5.244425 3.586510 3.587145 5.624115 7.048015 16 H 4.664066 4.024323 1.080509 2.435254 4.762980 17 H 4.228385 2.709780 1.081369 3.718498 5.564075 18 H 3.455127 1.081370 2.709789 4.933664 6.009510 19 H 2.700200 1.080510 4.024324 5.614539 5.935895 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 S 5.815070 4.667625 0.000000 14 O 5.500257 4.769076 1.404070 0.000000 15 O 7.047675 5.623273 1.406090 2.640781 0.000000 16 H 5.935895 5.614538 3.763110 4.506541 4.141875 17 H 6.009506 4.933658 3.019142 4.173404 3.055260 18 H 5.564077 3.718500 3.019135 4.172936 3.054829 19 H 4.762979 2.435253 3.762854 4.505217 4.140884 16 17 18 19 16 H 0.000000 17 H 1.798375 0.000000 18 H 3.733553 2.097107 0.000000 19 H 5.104768 3.733546 1.798373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017031 0.6127066 0.6119695 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8548451482 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112299668846E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274459 -0.000004911 -0.000375259 2 6 0.000274680 0.000005417 -0.000375532 3 6 0.000127302 -0.000009844 -0.000136184 4 6 -0.000056835 0.000007267 0.000117730 5 6 -0.000056930 -0.000007316 0.000117734 6 6 0.000127034 0.000010033 -0.000136073 7 6 0.000408020 0.000012796 -0.000578079 8 6 0.000408776 -0.000012138 -0.000578940 9 1 0.000012092 -0.000001122 -0.000014509 10 1 -0.000020389 -0.000001589 0.000023991 11 1 -0.000020397 0.000001570 0.000023988 12 1 0.000012055 0.000001139 -0.000014498 13 16 -0.000673920 0.000003403 0.001193414 14 8 -0.000893035 -0.000002735 0.000733326 15 8 -0.000076504 -0.000002090 0.000221778 16 1 0.000035279 -0.000001295 -0.000053566 17 1 0.000041601 -0.000002186 -0.000057974 18 1 0.000041527 0.000002255 -0.000057886 19 1 0.000035185 0.000001348 -0.000053461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193414 RMS 0.000291085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542207 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 7.81649 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804012 -0.743789 -0.837587 2 6 0 0.804252 0.744658 -0.837033 3 6 0 1.900936 1.416551 -0.118867 4 6 0 2.875425 0.728727 0.506367 5 6 0 2.875163 -0.729531 0.505865 6 6 0 1.900438 -1.416573 -0.119860 7 6 0 -0.144728 -1.470967 -1.452003 8 6 0 -0.144293 1.472599 -1.450843 9 1 0 1.885878 2.506726 -0.122321 10 1 0 3.687529 1.228393 1.033003 11 1 0 3.687076 -1.229852 1.032172 12 1 0 1.884984 -2.506741 -0.124062 13 16 0 -1.985166 0.000105 0.652858 14 8 0 -1.596506 -0.001530 2.002093 15 8 0 -3.152634 -0.000092 -0.130770 16 1 0 -0.154442 2.553017 -1.451700 17 1 0 -0.963874 1.048981 -2.014897 18 1 0 -0.964132 -1.046671 -2.015805 19 1 0 -0.155224 -2.551382 -1.453666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473064 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438253 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781501 4.218434 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 2.187604 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184325 11 H 3.470493 3.962738 3.393912 2.184326 1.089277 12 H 2.187606 3.499700 3.923328 3.441898 2.129727 13 S 3.248741 3.248844 4.207573 4.917082 4.916989 14 O 3.791730 3.792238 4.329148 4.771649 4.771216 15 O 4.087508 4.087837 5.248389 6.105295 6.105057 16 H 3.487793 2.137071 2.700477 4.042543 4.877057 17 H 2.779478 2.146217 3.455021 4.604297 4.924992 18 H 2.146221 2.779486 4.227819 4.924996 4.604300 19 H 2.137072 3.487795 4.664116 4.877057 4.042543 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943566 0.000000 9 H 3.923327 4.659770 2.637420 0.000000 10 H 3.393911 5.305467 4.572963 2.492962 0.000000 11 H 2.134038 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 S 4.207373 3.159383 3.159527 4.676434 5.816586 14 O 4.328238 4.024634 4.025512 4.788683 5.511158 15 O 5.247863 3.599532 3.600212 5.627683 7.046373 16 H 4.664115 4.023996 1.080466 2.435631 4.763310 17 H 4.227813 2.708872 1.081351 3.718595 5.563940 18 H 3.455024 1.081352 2.708881 4.932998 6.009084 19 H 2.700477 1.080468 4.023997 5.614538 5.936074 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 S 5.816443 4.676103 0.000000 14 O 5.510514 4.787210 1.404099 0.000000 15 O 7.046019 5.626804 1.406078 2.640198 0.000000 16 H 5.936075 5.614537 3.781279 4.531439 4.153598 17 H 6.009080 4.932991 3.043040 4.200000 3.072647 18 H 5.563942 3.718596 3.043027 4.199490 3.072170 19 H 4.763308 2.435629 3.781034 4.530045 4.152542 16 17 18 19 16 H 0.000000 17 H 1.798470 0.000000 18 H 3.732501 2.095653 0.000000 19 H 5.104400 3.732494 1.798468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916435 0.6111984 0.6089769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5571885372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000352 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113595453554E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261566 -0.000004943 -0.000355199 2 6 0.000261789 0.000005434 -0.000355487 3 6 0.000121181 -0.000009475 -0.000129204 4 6 -0.000050268 0.000006782 0.000104772 5 6 -0.000050366 -0.000006823 0.000104788 6 6 0.000120913 0.000009658 -0.000129080 7 6 0.000390850 0.000011605 -0.000547428 8 6 0.000391637 -0.000010983 -0.000548317 9 1 0.000011366 -0.000001059 -0.000013502 10 1 -0.000018901 -0.000001505 0.000021797 11 1 -0.000018910 0.000001488 0.000021795 12 1 0.000011327 0.000001074 -0.000013490 13 16 -0.000651449 0.000003665 0.001146137 14 8 -0.000864723 -0.000002849 0.000700268 15 8 -0.000063975 -0.000002185 0.000203442 16 1 0.000033744 -0.000001119 -0.000050389 17 1 0.000040326 -0.000001783 -0.000055358 18 1 0.000040249 0.000001849 -0.000055268 19 1 0.000033644 0.000001169 -0.000050277 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146137 RMS 0.000278684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004589771 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06079 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.809418 -0.743778 -0.844946 2 6 0 0.809664 0.744656 -0.844397 3 6 0 1.903324 1.416552 -0.121613 4 6 0 2.874603 0.728731 0.508591 5 6 0 2.874339 -0.729536 0.508089 6 6 0 1.902820 -1.416570 -0.122604 7 6 0 -0.136681 -1.470836 -1.463471 8 6 0 -0.136230 1.472482 -1.462331 9 1 0 1.888613 2.506726 -0.125655 10 1 0 3.684189 1.228380 1.039093 11 1 0 3.683734 -1.229845 1.038260 12 1 0 1.887710 -2.506736 -0.127392 13 16 0 -1.990250 0.000136 0.661711 14 8 0 -1.609958 -0.001577 2.013357 15 8 0 -3.153735 -0.000128 -0.127796 16 1 0 -0.146174 2.552861 -1.464105 17 1 0 -0.954294 1.048336 -2.028157 18 1 0 -0.954570 -1.046010 -2.029041 19 1 0 -0.146980 -2.551212 -1.466043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527225 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438254 1.346713 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487413 1.343983 2.441400 3.674618 4.218408 9 H 3.499689 2.187604 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184321 11 H 3.470507 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923323 3.441901 2.129721 13 S 3.265205 3.265301 4.216605 4.921494 4.921407 14 O 3.817608 3.818140 4.348832 4.786330 4.785882 15 O 4.095595 4.095944 5.251749 6.105496 6.105249 16 H 3.487742 2.137117 2.700727 4.042780 4.877209 17 H 2.778910 2.145939 3.454920 4.604094 4.924611 18 H 2.145944 2.778918 4.227298 4.924616 4.604098 19 H 2.137118 3.487744 4.664160 4.877209 4.042779 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781430 2.943318 0.000000 9 H 3.923323 4.659675 2.637491 0.000000 10 H 3.393903 5.305436 4.572999 2.492970 0.000000 11 H 2.134040 4.572998 5.305437 4.305708 2.458226 12 H 1.090282 2.637490 4.659675 5.013463 4.305708 13 S 4.216420 3.180546 3.180684 4.684925 5.818099 14 O 4.347889 4.051863 4.052793 4.806970 5.521773 15 O 5.251198 3.612426 3.613156 5.631128 7.044720 16 H 4.664159 4.023708 1.080426 2.435967 4.763605 17 H 4.227291 2.708060 1.081335 3.718674 5.563808 18 H 3.454923 1.081336 2.708069 4.932393 6.008692 19 H 2.700726 1.080428 4.023710 5.614536 5.936235 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 S 5.817967 4.684620 0.000000 14 O 5.521108 4.805446 1.404127 0.000000 15 O 7.044351 5.630209 1.406065 2.639657 0.000000 16 H 5.936235 5.614535 3.799489 4.556375 4.165201 17 H 6.008687 4.932385 3.067135 4.226824 3.090014 18 H 5.563811 3.718675 3.067116 4.226269 3.089487 19 H 4.763603 2.435965 3.799257 4.554905 4.164074 16 17 18 19 16 H 0.000000 17 H 1.798557 0.000000 18 H 3.731558 2.094346 0.000000 19 H 5.104073 3.731550 1.798555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5817674 0.6096591 0.6059855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2610291943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000356 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114834784030E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250134 -0.000004951 -0.000337400 2 6 0.000250363 0.000005426 -0.000337706 3 6 0.000115850 -0.000009128 -0.000123210 4 6 -0.000044567 0.000006350 0.000093568 5 6 -0.000044665 -0.000006381 0.000093590 6 6 0.000115577 0.000009303 -0.000123069 7 6 0.000375280 0.000010663 -0.000519911 8 6 0.000376098 -0.000010073 -0.000520832 9 1 0.000010743 -0.000001005 -0.000012647 10 1 -0.000017597 -0.000001427 0.000019894 11 1 -0.000017605 0.000001412 0.000019893 12 1 0.000010704 0.000001020 -0.000012633 13 16 -0.000630751 0.000003955 0.001103089 14 8 -0.000839369 -0.000002983 0.000670144 15 8 -0.000053013 -0.000002288 0.000187983 16 1 0.000032351 -0.000000977 -0.000047564 17 1 0.000039149 -0.000001455 -0.000052916 18 1 0.000039067 0.000001518 -0.000052822 19 1 0.000032250 0.000001023 -0.000047450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103089 RMS 0.000267536 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653686 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30508 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814823 -0.743767 -0.852241 2 6 0 0.815076 0.744654 -0.851699 3 6 0 1.905717 1.416551 -0.124347 4 6 0 2.873853 0.728735 0.510672 5 6 0 2.873586 -0.729540 0.510170 6 6 0 1.905207 -1.416564 -0.125334 7 6 0 -0.128623 -1.470721 -1.474846 8 6 0 -0.128155 1.472380 -1.473728 9 1 0 1.891324 2.506723 -0.128920 10 1 0 3.680962 1.228369 1.044939 11 1 0 3.680504 -1.229839 1.044105 12 1 0 1.890411 -2.506729 -0.130652 13 16 0 -1.995379 0.000170 0.670601 14 8 0 -1.623580 -0.001628 2.024635 15 8 0 -3.154728 -0.000167 -0.124946 16 1 0 -0.137903 2.552722 -1.476335 17 1 0 -0.944633 1.047754 -2.041450 18 1 0 -0.944929 -1.045413 -2.042307 19 1 0 -0.138736 -2.551058 -1.478241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874960 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438256 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781365 4.218382 3.674629 8 C 2.487320 1.343946 2.441430 3.674630 4.218383 9 H 3.499676 2.187604 1.090277 2.129715 3.441900 10 H 3.962747 3.470521 2.134042 1.089266 2.184317 11 H 3.470522 3.962748 3.393895 2.184318 1.089266 12 H 2.187605 3.499678 3.923315 3.441901 2.129715 13 S 3.281726 3.281815 4.225710 4.926034 4.925956 14 O 3.843566 3.844122 4.368672 4.801294 4.800830 15 O 4.103564 4.103933 5.255016 6.105661 6.105402 16 H 3.487695 2.137159 2.700951 4.042994 4.877347 17 H 2.778390 2.145682 3.454821 4.603904 4.924261 18 H 2.145688 2.778399 4.226821 4.924266 4.603909 19 H 2.137160 3.487697 4.664197 4.877346 4.042993 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781365 2.943102 0.000000 9 H 3.923314 4.659589 2.637550 0.000000 10 H 3.393894 5.305407 4.573029 2.492977 0.000000 11 H 2.134042 4.573028 5.305408 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 S 4.225544 3.201756 3.201886 4.693454 5.819747 14 O 4.367694 4.079154 4.080140 4.825368 5.532709 15 O 5.254438 3.625199 3.625983 5.634462 7.043052 16 H 4.664197 4.023454 1.080388 2.436269 4.763870 17 H 4.226813 2.707329 1.081320 3.718739 5.563681 18 H 3.454824 1.081321 2.707339 4.931841 6.008331 19 H 2.700951 1.080390 4.023455 5.614532 5.936379 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 S 5.819629 4.693178 0.000000 14 O 5.532020 4.823788 1.404154 0.000000 15 O 7.042667 5.633499 1.406052 2.639150 0.000000 16 H 5.936380 5.614531 3.817731 4.581346 4.176688 17 H 6.008325 4.931833 3.091394 4.253848 3.107353 18 H 5.563684 3.718740 3.091369 4.253243 3.106771 19 H 4.763868 2.436267 3.817514 4.579793 4.175484 16 17 18 19 16 H 0.000000 17 H 1.798637 0.000000 18 H 3.730709 2.093167 0.000000 19 H 5.103781 3.730701 1.798635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720767 0.6080892 0.6029966 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9664685811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116023356733E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239898 -0.000004947 -0.000321515 2 6 0.000240138 0.000005409 -0.000321831 3 6 0.000111187 -0.000008805 -0.000118003 4 6 -0.000039648 0.000005991 0.000083835 5 6 -0.000039746 -0.000006014 0.000083868 6 6 0.000110915 0.000008974 -0.000117848 7 6 0.000361052 0.000009911 -0.000495028 8 6 0.000361902 -0.000009352 -0.000495985 9 1 0.000010206 -0.000000958 -0.000011925 10 1 -0.000016456 -0.000001364 0.000018238 11 1 -0.000016462 0.000001349 0.000018235 12 1 0.000010166 0.000000972 -0.000011908 13 16 -0.000611449 0.000004265 0.001063626 14 8 -0.000816416 -0.000003127 0.000642458 15 8 -0.000043335 -0.000002407 0.000174899 16 1 0.000031076 -0.000000863 -0.000045038 17 1 0.000038044 -0.000001194 -0.000050627 18 1 0.000037961 0.000001252 -0.000050533 19 1 0.000030968 0.000000907 -0.000044918 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063626 RMS 0.000257428 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004737844 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54938 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.820229 -0.743754 -0.859480 2 6 0 0.820488 0.744650 -0.858944 3 6 0 1.908116 1.416548 -0.127073 4 6 0 2.873168 0.728738 0.512623 5 6 0 2.872899 -0.729544 0.512122 6 6 0 1.907600 -1.416557 -0.128057 7 6 0 -0.120557 -1.470618 -1.486128 8 6 0 -0.120070 1.472291 -1.485033 9 1 0 1.894017 2.506719 -0.132128 10 1 0 3.677835 1.228358 1.050562 11 1 0 3.677374 -1.229833 1.049728 12 1 0 1.893093 -2.506720 -0.133856 13 16 0 -2.000548 0.000209 0.679522 14 8 0 -1.637369 -0.001684 2.035922 15 8 0 -3.155618 -0.000210 -0.122203 16 1 0 -0.129634 2.552597 -1.488398 17 1 0 -0.934904 1.047227 -2.054759 18 1 0 -0.935222 -1.044870 -2.055588 19 1 0 -0.130495 -2.550920 -1.490271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527216 1.473097 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874972 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833105 2.438254 1.346706 7 C 1.343911 2.487235 3.781306 4.218360 3.674639 8 C 2.487235 1.343912 2.441455 3.674639 4.218361 9 H 3.499662 2.187604 1.090274 2.129708 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470537 3.962753 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923303 3.441899 2.129709 13 S 3.298301 3.298380 4.234887 4.930691 4.930623 14 O 3.869600 3.870184 4.388667 4.816524 4.816043 15 O 4.111422 4.111815 5.258196 6.105787 6.105515 16 H 3.487651 2.137198 2.701155 4.043188 4.877472 17 H 2.777913 2.145443 3.454726 4.603727 4.923937 18 H 2.145449 2.777923 4.226383 4.923944 4.603732 19 H 2.137199 3.487653 4.664230 4.877471 4.043187 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942910 0.000000 9 H 3.923302 4.659510 2.637601 0.000000 10 H 3.393885 5.305380 4.573055 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013439 4.305690 13 S 4.234740 3.223001 3.223123 4.702021 5.821517 14 O 4.387650 4.106498 4.107545 4.843885 5.543946 15 O 5.257589 3.637855 3.638697 5.637695 7.041366 16 H 4.664229 4.023226 1.080353 2.436542 4.764111 17 H 4.226374 2.706667 1.081306 3.718793 5.563559 18 H 3.454730 1.081307 2.706678 4.931336 6.007997 19 H 2.701154 1.080355 4.023228 5.614527 5.936510 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 S 5.821413 4.701778 0.000000 14 O 5.543232 4.842242 1.404180 0.000000 15 O 7.040964 5.636685 1.406041 2.638671 0.000000 16 H 5.936512 5.614526 3.835998 4.606349 4.188065 17 H 6.007991 4.931326 3.115788 4.281044 3.124654 18 H 5.563563 3.718793 3.115756 4.280385 3.124012 19 H 4.764108 2.436539 3.835799 4.604704 4.186776 16 17 18 19 16 H 0.000000 17 H 1.798712 0.000000 18 H 3.729939 2.092097 0.000000 19 H 5.103517 3.729931 1.798709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5625723 0.6064894 0.6000116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6736050682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117165846013E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230667 -0.000004924 -0.000307195 2 6 0.000230905 0.000005375 -0.000307530 3 6 0.000107055 -0.000008515 -0.000113453 4 6 -0.000035409 0.000005670 0.000075350 5 6 -0.000035503 -0.000005687 0.000075385 6 6 0.000106775 0.000008677 -0.000113289 7 6 0.000347892 0.000009312 -0.000472325 8 6 0.000348779 -0.000008785 -0.000473317 9 1 0.000009739 -0.000000917 -0.000011308 10 1 -0.000015457 -0.000001303 0.000016781 11 1 -0.000015466 0.000001290 0.000016783 12 1 0.000009699 0.000000931 -0.000011289 13 16 -0.000593201 0.000004586 0.001027131 14 8 -0.000795365 -0.000003280 0.000616772 15 8 -0.000034689 -0.000002529 0.000163737 16 1 0.000029891 -0.000000772 -0.000042751 17 1 0.000036999 -0.000000978 -0.000048478 18 1 0.000036907 0.000001036 -0.000048377 19 1 0.000029782 0.000000811 -0.000042628 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027131 RMS 0.000248166 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004843094 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79368 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825637 -0.743741 -0.866666 2 6 0 0.825903 0.744646 -0.866138 3 6 0 1.910525 1.416543 -0.129798 4 6 0 2.872543 0.728740 0.514453 5 6 0 2.872271 -0.729548 0.513953 6 6 0 1.910001 -1.416549 -0.130777 7 6 0 -0.112486 -1.470526 -1.497318 8 6 0 -0.111978 1.472212 -1.496248 9 1 0 1.896698 2.506713 -0.135295 10 1 0 3.674799 1.228348 1.055983 11 1 0 3.674335 -1.229827 1.055147 12 1 0 1.895763 -2.506710 -0.137017 13 16 0 -2.005749 0.000252 0.688470 14 8 0 -1.651321 -0.001745 2.047211 15 8 0 -3.156409 -0.000256 -0.119555 16 1 0 -0.121371 2.552484 -1.500303 17 1 0 -0.925118 1.046747 -2.068068 18 1 0 -0.925458 -1.044374 -2.068866 19 1 0 -0.122263 -2.550793 -1.502139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874982 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438252 1.346704 7 C 1.343880 2.487157 3.781250 4.218340 3.674647 8 C 2.487156 1.343880 2.441476 3.674648 4.218341 9 H 3.499646 2.187604 1.090271 2.129702 3.441896 10 H 3.962756 3.470551 2.134047 1.089256 2.184309 11 H 3.470551 3.962757 3.393877 2.184310 1.089255 12 H 2.187605 3.499647 3.923288 3.441896 2.129703 13 S 3.314924 3.314993 4.244130 4.935454 4.935397 14 O 3.895710 3.896324 4.408816 4.832008 4.831508 15 O 4.119178 4.119596 5.261296 6.105871 6.105586 16 H 3.487609 2.137235 2.701341 4.043365 4.877587 17 H 2.777472 2.145221 3.454636 4.603560 4.923638 18 H 2.145227 2.777483 4.225979 4.923645 4.603566 19 H 2.137236 3.487611 4.664258 4.877586 4.043364 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942738 0.000000 9 H 3.923287 4.659437 2.637644 0.000000 10 H 3.393876 5.305355 4.573078 2.492991 0.000000 11 H 2.134047 4.573076 5.305356 4.305680 2.458176 12 H 1.090272 2.637643 4.659437 5.013423 4.305680 13 S 4.244006 3.244272 3.244384 4.710629 5.823394 14 O 4.407757 4.133887 4.135001 4.862523 5.555468 15 O 5.260658 3.650396 3.651302 5.640836 7.039656 16 H 4.664257 4.023021 1.080320 2.436790 4.764330 17 H 4.225969 2.706065 1.081293 3.718838 5.563444 18 H 3.454639 1.081294 2.706076 4.930870 6.007688 19 H 2.701340 1.080322 4.023022 5.614519 5.936630 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 S 5.823306 4.710422 0.000000 14 O 5.554727 4.860813 1.404208 0.000000 15 O 7.039235 5.639774 1.406031 2.638213 0.000000 16 H 5.936631 5.614519 3.854283 4.631381 4.199333 17 H 6.007681 4.930860 3.140289 4.308390 3.141907 18 H 5.563448 3.718838 3.140251 4.307673 3.141200 19 H 4.764327 2.436787 3.854104 4.629638 4.197954 16 17 18 19 16 H 0.000000 17 H 1.798780 0.000000 18 H 3.729237 2.091121 0.000000 19 H 5.103277 3.729228 1.798777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532543 0.6048608 0.5970317 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3825296884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118266022086E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222195 -0.000004906 -0.000294135 2 6 0.000222434 0.000005342 -0.000294480 3 6 0.000103359 -0.000008248 -0.000109417 4 6 -0.000031766 0.000005414 0.000067876 5 6 -0.000031862 -0.000005423 0.000067919 6 6 0.000103075 0.000008405 -0.000109232 7 6 0.000335591 0.000008831 -0.000451395 8 6 0.000336520 -0.000008332 -0.000452431 9 1 0.000009334 -0.000000883 -0.000010780 10 1 -0.000014579 -0.000001252 0.000015493 11 1 -0.000014586 0.000001240 0.000015493 12 1 0.000009292 0.000000896 -0.000010758 13 16 -0.000575724 0.000004947 0.000993051 14 8 -0.000775773 -0.000003452 0.000592671 15 8 -0.000026843 -0.000002671 0.000154105 16 1 0.000028788 -0.000000699 -0.000040675 17 1 0.000035983 -0.000000804 -0.000046429 18 1 0.000035890 0.000000859 -0.000046329 19 1 0.000028673 0.000000737 -0.000040546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993051 RMS 0.000239576 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004971614 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03797 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831048 -0.743726 -0.873804 2 6 0 0.831322 0.744641 -0.873284 3 6 0 1.912943 1.416538 -0.132524 4 6 0 2.871971 0.728742 0.516173 5 6 0 2.871697 -0.729551 0.515674 6 6 0 1.912412 -1.416539 -0.133499 7 6 0 -0.104413 -1.470441 -1.508417 8 6 0 -0.103884 1.472141 -1.507374 9 1 0 1.899372 2.506706 -0.138430 10 1 0 3.671844 1.228338 1.061218 11 1 0 3.671376 -1.229822 1.060382 12 1 0 1.898425 -2.506698 -0.140145 13 16 0 -2.010977 0.000300 0.697442 14 8 0 -1.665434 -0.001812 2.058498 15 8 0 -3.157102 -0.000307 -0.116991 16 1 0 -0.113116 2.552380 -1.512059 17 1 0 -0.915283 1.046306 -2.081362 18 1 0 -0.915649 -1.043918 -2.082128 19 1 0 -0.114041 -2.550675 -1.513855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438251 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438249 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487082 1.343851 2.441495 3.674656 4.218323 9 H 3.499628 2.187605 1.090268 2.129696 3.441892 10 H 3.962760 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393867 2.184305 1.089250 12 H 2.187606 3.499630 3.923271 3.441892 2.129697 13 S 3.331591 3.331650 4.253437 4.940311 4.940266 14 O 3.921895 3.922541 4.429117 4.847733 4.847212 15 O 4.126837 4.127282 5.264319 6.105910 6.105610 16 H 3.487569 2.137269 2.701512 4.043529 4.877692 17 H 2.777065 2.145014 3.454549 4.603405 4.923361 18 H 2.145020 2.777076 4.225605 4.923369 4.603411 19 H 2.137270 3.487571 4.664282 4.877690 4.043527 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659368 2.637682 0.000000 10 H 3.393866 5.305332 4.573098 2.492997 0.000000 11 H 2.134050 4.573097 5.305334 4.305669 2.458161 12 H 1.090269 2.637681 4.659369 5.013404 4.305669 13 S 4.253338 3.265559 3.265660 4.719278 5.825364 14 O 4.428012 4.161315 4.162502 4.881290 5.567259 15 O 5.263645 3.662822 3.663797 5.643891 7.037915 16 H 4.664281 4.022832 1.080289 2.437017 4.764532 17 H 4.225594 2.705511 1.081280 3.718876 5.563334 18 H 3.454553 1.081281 2.705523 4.930439 6.007401 19 H 2.701511 1.080291 4.022834 5.614510 5.936739 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 S 5.825296 4.719112 0.000000 14 O 5.566488 4.879506 1.404237 0.000000 15 O 7.037473 5.642773 1.406024 2.637770 0.000000 16 H 5.936741 5.614510 3.872581 4.656443 4.210496 17 H 6.007393 4.930428 3.164874 4.335865 3.159099 18 H 5.563338 3.718876 3.164829 4.335083 3.158322 19 H 4.764529 2.437013 3.872425 4.654593 4.209017 16 17 18 19 16 H 0.000000 17 H 1.798844 0.000000 18 H 3.728592 2.090224 0.000000 19 H 5.103056 3.728583 1.798841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441222 0.6032046 0.5940580 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0933291622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000368 0.000000 -0.000498 Rot= 1.000000 0.000000 0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119326853044E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214330 -0.000004861 -0.000282072 2 6 0.000214577 0.000005278 -0.000282444 3 6 0.000099987 -0.000008004 -0.000105786 4 6 -0.000028605 0.000005179 0.000061239 5 6 -0.000028703 -0.000005181 0.000061290 6 6 0.000099693 0.000008159 -0.000105588 7 6 0.000323917 0.000008430 -0.000431869 8 6 0.000324887 -0.000007956 -0.000432943 9 1 0.000008969 -0.000000852 -0.000010314 10 1 -0.000013801 -0.000001208 0.000014339 11 1 -0.000013807 0.000001197 0.000014340 12 1 0.000008927 0.000000866 -0.000010291 13 16 -0.000558778 0.000005324 0.000960881 14 8 -0.000757253 -0.000003637 0.000569805 15 8 -0.000019595 -0.000002820 0.000145655 16 1 0.000027746 -0.000000640 -0.000038759 17 1 0.000034991 -0.000000665 -0.000044481 18 1 0.000034894 0.000000714 -0.000044374 19 1 0.000027625 0.000000678 -0.000038627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960881 RMS 0.000231506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005120332 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28227 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836464 -0.743712 -0.880899 2 6 0 0.836745 0.744635 -0.880388 3 6 0 1.915373 1.416532 -0.135256 4 6 0 2.871448 0.728744 0.517790 5 6 0 2.871171 -0.729553 0.517292 6 6 0 1.914835 -1.416529 -0.136226 7 6 0 -0.096343 -1.470362 -1.519425 8 6 0 -0.095789 1.472075 -1.518412 9 1 0 1.902044 2.506697 -0.141543 10 1 0 3.668961 1.228329 1.066282 11 1 0 3.668490 -1.229817 1.065446 12 1 0 1.901084 -2.506686 -0.143251 13 16 0 -2.016229 0.000354 0.706433 14 8 0 -1.679705 -0.001885 2.069780 15 8 0 -3.157698 -0.000363 -0.114502 16 1 0 -0.104873 2.552284 -1.523673 17 1 0 -0.905412 1.045899 -2.094630 18 1 0 -0.905805 -1.043495 -2.095360 19 1 0 -0.105833 -2.550565 -1.525426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473127 0.000000 4 C 2.874999 2.468839 1.346700 0.000000 5 C 2.468840 2.875000 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833061 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218305 3.674663 8 C 2.487012 1.343825 2.441512 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962764 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962765 3.393857 2.184300 1.089245 12 H 2.187606 3.499611 3.923252 3.441887 2.129692 13 S 3.348299 3.348345 4.262804 4.945252 4.945221 14 O 3.948153 3.948835 4.449570 4.863690 4.863145 15 O 4.134400 4.134874 5.267265 6.105898 6.105583 16 H 3.487529 2.137300 2.701671 4.043680 4.877789 17 H 2.776685 2.144820 3.454467 4.603259 4.923103 18 H 2.144827 2.776697 4.225256 4.923111 4.603266 19 H 2.137302 3.487532 4.664302 4.877787 4.043679 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923251 4.659303 2.637716 0.000000 10 H 3.393856 5.305311 4.573117 2.493003 0.000000 11 H 2.134053 4.573115 5.305312 4.305658 2.458146 12 H 1.090266 2.637715 4.659304 5.013384 4.305658 13 S 4.262733 3.286855 3.286942 4.727968 5.827417 14 O 4.448415 4.188777 4.190044 4.900189 5.579306 15 O 5.266554 3.675133 3.676184 5.646864 7.036136 16 H 4.664301 4.022657 1.080260 2.437227 4.764718 17 H 4.225244 2.704999 1.081269 3.718909 5.563230 18 H 3.454471 1.081270 2.705011 4.930038 6.007133 19 H 2.701669 1.080262 4.022659 5.614500 5.936840 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 S 5.827369 4.727848 0.000000 14 O 5.578502 4.898324 1.404267 0.000000 15 O 7.035672 5.645685 1.406019 2.637339 0.000000 16 H 5.936841 5.614499 3.890887 4.681535 4.221554 17 H 6.007124 4.930026 3.189519 4.363449 3.176219 18 H 5.563235 3.718909 3.189468 4.362598 3.175365 19 H 4.764715 2.437222 3.890758 4.679568 4.219967 16 17 18 19 16 H 0.000000 17 H 1.798903 0.000000 18 H 3.727995 2.089394 0.000000 19 H 5.102850 3.727985 1.798900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5351753 0.6015217 0.5910918 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8060847744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000370 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120350611209E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=6.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206900 -0.000004811 -0.000270771 2 6 0.000207162 0.000005225 -0.000271165 3 6 0.000096862 -0.000007785 -0.000102460 4 6 -0.000025856 0.000004991 0.000055277 5 6 -0.000025948 -0.000004989 0.000055337 6 6 0.000096559 0.000007933 -0.000102244 7 6 0.000312708 0.000008100 -0.000413439 8 6 0.000313717 -0.000007657 -0.000414558 9 1 0.000008641 -0.000000827 -0.000009907 10 1 -0.000013102 -0.000001167 0.000013290 11 1 -0.000013109 0.000001158 0.000013293 12 1 0.000008598 0.000000838 -0.000009881 13 16 -0.000542164 0.000005725 0.000930179 14 8 -0.000739469 -0.000003835 0.000547864 15 8 -0.000012774 -0.000002982 0.000138094 16 1 0.000026745 -0.000000594 -0.000036975 17 1 0.000034006 -0.000000548 -0.000042603 18 1 0.000033904 0.000000595 -0.000042494 19 1 0.000026618 0.000000628 -0.000036836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930179 RMS 0.000223826 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005292927 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52657 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841883 -0.743696 -0.887952 2 6 0 0.842173 0.744629 -0.887451 3 6 0 1.917816 1.416526 -0.137999 4 6 0 2.870969 0.728746 0.519310 5 6 0 2.870689 -0.729555 0.518814 6 6 0 1.917269 -1.416518 -0.138962 7 6 0 -0.088277 -1.470287 -1.530343 8 6 0 -0.087698 1.472014 -1.529362 9 1 0 1.904717 2.506689 -0.144644 10 1 0 3.666143 1.228320 1.071187 11 1 0 3.665669 -1.229812 1.070351 12 1 0 1.903744 -2.506673 -0.146342 13 16 0 -2.021498 0.000414 0.715444 14 8 0 -1.694133 -0.001964 2.081053 15 8 0 -3.158196 -0.000425 -0.112082 16 1 0 -0.096643 2.552194 -1.535151 17 1 0 -0.895513 1.045519 -2.107857 18 1 0 -0.895935 -1.043100 -2.108549 19 1 0 -0.097643 -2.550462 -1.536858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473136 0.000000 4 C 2.875007 2.468854 1.346699 0.000000 5 C 2.468855 2.875009 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438242 1.346698 7 C 1.343800 2.486946 3.781100 4.218289 3.674671 8 C 2.486945 1.343800 2.441527 3.674672 4.218291 9 H 3.499590 2.187605 1.090262 2.129685 3.441882 10 H 3.962767 3.470594 2.134057 1.089240 2.184293 11 H 3.470595 3.962768 3.393848 2.184295 1.089240 12 H 2.187606 3.499591 3.923232 3.441882 2.129686 13 S 3.365045 3.365076 4.272227 4.950269 4.950253 14 O 3.974486 3.975206 4.470177 4.879870 4.879301 15 O 4.141866 4.142373 5.270134 6.105831 6.105498 16 H 3.487490 2.137330 2.701818 4.043822 4.877879 17 H 2.776329 2.144639 3.454389 4.603123 4.922861 18 H 2.144647 2.776343 4.224929 4.922870 4.603130 19 H 2.137332 3.487493 4.664319 4.877877 4.043820 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923231 4.659241 2.637748 0.000000 10 H 3.393846 5.305291 4.573135 2.493009 0.000000 11 H 2.134056 4.573133 5.305293 4.305648 2.458133 12 H 1.090263 2.637746 4.659241 5.013362 4.305647 13 S 4.272188 3.308151 3.308223 4.736700 5.829542 14 O 4.468966 4.216270 4.217622 4.919226 5.591600 15 O 5.269382 3.687324 3.688457 5.649758 7.034311 16 H 4.664318 4.022492 1.080232 2.437422 4.764892 17 H 4.224916 2.704521 1.081258 3.718939 5.563132 18 H 3.454393 1.081259 2.704534 4.929663 6.006882 19 H 2.701817 1.080235 4.022495 5.614488 5.936933 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 S 5.829517 4.736632 0.000000 14 O 5.590761 4.917273 1.404301 0.000000 15 O 7.033823 5.648512 1.406017 2.636915 0.000000 16 H 5.936935 5.614487 3.909198 4.706658 4.232504 17 H 6.006872 4.929650 3.214205 4.391125 3.193251 18 H 5.563137 3.718938 3.214148 4.390199 3.192315 19 H 4.764889 2.437417 3.909098 4.704562 4.230799 16 17 18 19 16 H 0.000000 17 H 1.798959 0.000000 18 H 3.727438 2.088620 0.000000 19 H 5.102656 3.727427 1.798955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264126 0.5998133 0.5881341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5208741786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121338977934E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199790 -0.000004754 -0.000260067 2 6 0.000200054 0.000005161 -0.000260464 3 6 0.000093900 -0.000007583 -0.000099337 4 6 -0.000023423 0.000004835 0.000049851 5 6 -0.000023514 -0.000004826 0.000049917 6 6 0.000093589 0.000007724 -0.000099095 7 6 0.000301793 0.000007812 -0.000395820 8 6 0.000302856 -0.000007394 -0.000396999 9 1 0.000008344 -0.000000804 -0.000009545 10 1 -0.000012463 -0.000001131 0.000012321 11 1 -0.000012472 0.000001122 0.000012327 12 1 0.000008299 0.000000814 -0.000009515 13 16 -0.000525711 0.000006150 0.000900550 14 8 -0.000722153 -0.000004050 0.000526588 15 8 -0.000006237 -0.000003152 0.000131187 16 1 0.000025775 -0.000000558 -0.000035291 17 1 0.000033020 -0.000000451 -0.000040788 18 1 0.000032911 0.000000497 -0.000040676 19 1 0.000025642 0.000000589 -0.000035145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900550 RMS 0.000216425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005492418 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77086 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847305 -0.743680 -0.894967 2 6 0 0.847605 0.744622 -0.894476 3 6 0 1.920272 1.416519 -0.140753 4 6 0 2.870531 0.728747 0.520739 5 6 0 2.870247 -0.729556 0.520245 6 6 0 1.919717 -1.416507 -0.141710 7 6 0 -0.080220 -1.470216 -1.541170 8 6 0 -0.079613 1.471956 -1.540223 9 1 0 1.907395 2.506679 -0.147739 10 1 0 3.663385 1.228311 1.075942 11 1 0 3.662907 -1.229808 1.075106 12 1 0 1.906408 -2.506659 -0.149427 13 16 0 -2.026780 0.000480 0.724473 14 8 0 -1.708721 -0.002051 2.092315 15 8 0 -3.158590 -0.000492 -0.109728 16 1 0 -0.088431 2.552108 -1.546500 17 1 0 -0.885595 1.045163 -2.121033 18 1 0 -0.886050 -1.042729 -2.121683 19 1 0 -0.089473 -2.550363 -1.548156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527163 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875016 2.438239 1.458304 0.000000 6 C 1.473146 2.527164 2.833026 2.438238 1.346697 7 C 1.343777 2.486882 3.781054 4.218275 3.674679 8 C 2.486881 1.343777 2.441542 3.674680 4.218277 9 H 3.499568 2.187605 1.090259 2.129680 3.441876 10 H 3.962769 3.470608 2.134061 1.089235 2.184288 11 H 3.470608 3.962771 3.393838 2.184289 1.089235 12 H 2.187606 3.499570 3.923212 3.441876 2.129681 13 S 3.381823 3.381839 4.281705 4.955354 4.955355 14 O 4.000892 4.001656 4.490938 4.896271 4.895674 15 O 4.149232 4.149774 5.272923 6.105701 6.105349 16 H 3.487451 2.137359 2.701957 4.043955 4.877964 17 H 2.775994 2.144469 3.454316 4.602994 4.922634 18 H 2.144477 2.776009 4.224621 4.922644 4.603002 19 H 2.137360 3.487455 4.664333 4.877962 4.043953 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923210 4.659180 2.637777 0.000000 10 H 3.393836 5.305272 4.573152 2.493014 0.000000 11 H 2.134060 4.573150 5.305274 4.305637 2.458119 12 H 1.090261 2.637775 4.659181 5.013339 4.305636 13 S 4.281701 3.329441 3.329497 4.745474 5.831731 14 O 4.489668 4.243788 4.245235 4.938408 5.604136 15 O 5.272127 3.699389 3.700610 5.652571 7.032433 16 H 4.664332 4.022336 1.080206 2.437605 4.765056 17 H 4.224608 2.704071 1.081248 3.718966 5.563040 18 H 3.454320 1.081250 2.704085 4.929310 6.006646 19 H 2.701955 1.080209 4.022338 5.614475 5.937020 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 S 5.831732 4.745463 0.000000 14 O 5.603257 4.936358 1.404336 0.000000 15 O 7.031918 5.651252 1.406017 2.636497 0.000000 16 H 5.937023 5.614474 3.927508 4.731812 4.243343 17 H 6.006635 4.929295 3.238915 4.418879 3.210179 18 H 5.563045 3.718965 3.238851 4.417871 3.209153 19 H 4.765052 2.437599 3.927442 4.729576 4.241509 16 17 18 19 16 H 0.000000 17 H 1.799011 0.000000 18 H 3.726914 2.087893 0.000000 19 H 5.102471 3.726903 1.799007 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178334 0.5980804 0.5851859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2377706328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122293142394E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192851 -0.000004695 -0.000249719 2 6 0.000193131 0.000005093 -0.000250159 3 6 0.000091084 -0.000007390 -0.000096405 4 6 -0.000021243 0.000004684 0.000044859 5 6 -0.000021340 -0.000004670 0.000044938 6 6 0.000090761 0.000007526 -0.000096147 7 6 0.000291063 0.000007563 -0.000378834 8 6 0.000292175 -0.000007172 -0.000380057 9 1 0.000008061 -0.000000782 -0.000009202 10 1 -0.000011875 -0.000001098 0.000011424 11 1 -0.000011882 0.000001091 0.000011428 12 1 0.000008015 0.000000793 -0.000009171 13 16 -0.000509299 0.000006591 0.000871682 14 8 -0.000705090 -0.000004276 0.000505713 15 8 0.000000151 -0.000003328 0.000124776 16 1 0.000024827 -0.000000528 -0.000033686 17 1 0.000032019 -0.000000370 -0.000039011 18 1 0.000031903 0.000000413 -0.000038894 19 1 0.000024689 0.000000556 -0.000033533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871682 RMS 0.000209216 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005718349 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01516 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852731 -0.743664 -0.901944 2 6 0 0.853041 0.744615 -0.901465 3 6 0 1.922742 1.416511 -0.143524 4 6 0 2.870132 0.728748 0.522080 5 6 0 2.869845 -0.729558 0.521587 6 6 0 1.922178 -1.416495 -0.144473 7 6 0 -0.072176 -1.470147 -1.551906 8 6 0 -0.071538 1.471900 -1.550996 9 1 0 1.910081 2.506670 -0.150835 10 1 0 3.660684 1.228303 1.080554 11 1 0 3.660202 -1.229803 1.079719 12 1 0 1.909079 -2.506645 -0.152512 13 16 0 -2.032073 0.000554 0.733518 14 8 0 -1.723470 -0.002147 2.103564 15 8 0 -3.158877 -0.000566 -0.107438 16 1 0 -0.080238 2.552026 -1.557722 17 1 0 -0.875667 1.044827 -2.134146 18 1 0 -0.876157 -1.042379 -2.134752 19 1 0 -0.081325 -2.550268 -1.559324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875022 2.468883 1.346697 0.000000 5 C 2.468884 2.875023 2.438235 1.458306 0.000000 6 C 1.473154 2.527150 2.833007 2.438233 1.346697 7 C 1.343756 2.486819 3.781009 4.218261 3.674688 8 C 2.486818 1.343756 2.441557 3.674689 4.218264 9 H 3.499547 2.187605 1.090257 2.129675 3.441869 10 H 3.962771 3.470621 2.134064 1.089230 2.184282 11 H 3.470621 3.962773 3.393828 2.184284 1.089230 12 H 2.187606 3.499549 3.923191 3.441870 2.129676 13 S 3.398631 3.398629 4.291235 4.960502 4.960522 14 O 4.027374 4.028184 4.511858 4.912889 4.912263 15 O 4.156493 4.157073 5.275629 6.105500 6.105128 16 H 3.487413 2.137386 2.702088 4.044082 4.878043 17 H 2.775677 2.144309 3.454247 4.602874 4.922420 18 H 2.144318 2.775693 4.224331 4.922431 4.602882 19 H 2.137387 3.487416 4.664345 4.878041 4.044080 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923189 4.659121 2.637805 0.000000 10 H 3.393826 5.305254 4.573169 2.493020 0.000000 11 H 2.134063 4.573167 5.305256 4.305626 2.458106 12 H 1.090258 2.637802 4.659122 5.013316 4.305626 13 S 4.291270 3.350720 3.350755 4.754290 5.833977 14 O 4.510522 4.271330 4.272880 4.957739 5.616910 15 O 5.274784 3.711318 3.712637 5.655302 7.030494 16 H 4.664344 4.022185 1.080182 2.437778 4.765211 17 H 4.224316 2.703645 1.081239 3.718992 5.562952 18 H 3.454251 1.081241 2.703660 4.928975 6.006423 19 H 2.702086 1.080185 4.022188 5.614460 5.937102 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 S 5.834006 4.754342 0.000000 14 O 5.615989 4.955583 1.404375 0.000000 15 O 7.029950 5.653904 1.406021 2.636081 0.000000 16 H 5.937105 5.614459 3.945815 4.756998 4.254064 17 H 6.006411 4.928959 3.263629 4.446696 3.226985 18 H 5.562958 3.718991 3.263560 4.445598 3.225861 19 H 4.765207 2.437772 3.945787 4.754610 4.252091 16 17 18 19 16 H 0.000000 17 H 1.799060 0.000000 18 H 3.726418 2.087206 0.000000 19 H 5.102294 3.726407 1.799056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094371 0.5963237 0.5822483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9568482125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123213895022E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186036 -0.000004619 -0.000239672 2 6 0.000186325 0.000005008 -0.000240135 3 6 0.000088332 -0.000007207 -0.000093556 4 6 -0.000019248 0.000004551 0.000040205 5 6 -0.000019348 -0.000004532 0.000040294 6 6 0.000087998 0.000007339 -0.000093279 7 6 0.000280399 0.000007328 -0.000362268 8 6 0.000281567 -0.000006963 -0.000363549 9 1 0.000007793 -0.000000762 -0.000008887 10 1 -0.000011320 -0.000001068 0.000010575 11 1 -0.000011327 0.000001062 0.000010580 12 1 0.000007746 0.000000772 -0.000008854 13 16 -0.000492809 0.000007058 0.000843276 14 8 -0.000688074 -0.000004517 0.000485142 15 8 0.000006428 -0.000003517 0.000118657 16 1 0.000023889 -0.000000502 -0.000032140 17 1 0.000030994 -0.000000302 -0.000037267 18 1 0.000030873 0.000000342 -0.000037144 19 1 0.000023744 0.000000529 -0.000031979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843276 RMS 0.000202122 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005964205 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25946 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858158 -0.743648 -0.908885 2 6 0 0.858479 0.744607 -0.908418 3 6 0 1.925227 1.416504 -0.146311 4 6 0 2.869770 0.728749 0.523334 5 6 0 2.869479 -0.729559 0.522844 6 6 0 1.924653 -1.416484 -0.147252 7 6 0 -0.064147 -1.470080 -1.562548 8 6 0 -0.063477 1.471845 -1.561678 9 1 0 1.912777 2.506660 -0.153936 10 1 0 3.658038 1.228295 1.085026 11 1 0 3.657551 -1.229798 1.084192 12 1 0 1.911758 -2.506631 -0.155600 13 16 0 -2.037372 0.000636 0.742582 14 8 0 -1.738385 -0.002251 2.114800 15 8 0 -3.159048 -0.000646 -0.105214 16 1 0 -0.072068 2.551946 -1.568822 17 1 0 -0.865740 1.044508 -2.147185 18 1 0 -0.866268 -1.042045 -2.147743 19 1 0 -0.073204 -2.550176 -1.570364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875028 2.468897 1.346697 0.000000 5 C 2.468898 2.875030 2.438230 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438228 1.346696 7 C 1.343736 2.486758 3.780966 4.218248 3.674696 8 C 2.486757 1.343737 2.441571 3.674698 4.218251 9 H 3.499524 2.187605 1.090254 2.129671 3.441863 10 H 3.962772 3.470634 2.134068 1.089225 2.184276 11 H 3.470634 3.962774 3.393818 2.184278 1.089224 12 H 2.187606 3.499526 3.923169 3.441864 2.129672 13 S 3.415464 3.415443 4.300815 4.965709 4.965749 14 O 4.053933 4.054793 4.532940 4.929728 4.929068 15 O 4.163638 4.164260 5.278244 6.105222 6.104827 16 H 3.487374 2.137411 2.702213 4.044202 4.878118 17 H 2.775376 2.144158 3.454182 4.602760 4.922217 18 H 2.144168 2.775393 4.224054 4.922229 4.602769 19 H 2.137413 3.487378 4.664354 4.878116 4.044200 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780966 2.941925 0.000000 9 H 3.923167 4.659064 2.637832 0.000000 10 H 3.393816 5.305236 4.573186 2.493026 0.000000 11 H 2.134067 4.573184 5.305239 4.305615 2.458094 12 H 1.090256 2.637829 4.659065 5.013292 4.305615 13 S 4.300893 3.371979 3.371993 4.763148 5.836275 14 O 4.531532 4.298892 4.300554 4.977226 5.629925 15 O 5.277346 3.723099 3.724524 5.657947 7.028487 16 H 4.664353 4.022039 1.080159 2.437942 4.765359 17 H 4.224039 2.703240 1.081231 3.719016 5.562870 18 H 3.454187 1.081233 2.703256 4.928657 6.006212 19 H 2.702210 1.080162 4.022042 5.614444 5.937180 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 S 5.836336 4.763271 0.000000 14 O 5.628957 4.974955 1.404416 0.000000 15 O 7.027911 5.656463 1.406028 2.635668 0.000000 16 H 5.937183 5.614443 3.964113 4.782218 4.264660 17 H 6.006199 4.928640 3.288334 4.474564 3.243649 18 H 5.562876 3.719015 3.288258 4.473368 3.242418 19 H 4.765355 2.437936 3.964128 4.779663 4.262534 16 17 18 19 16 H 0.000000 17 H 1.799108 0.000000 18 H 3.725947 2.086554 0.000000 19 H 5.102122 3.725934 1.799103 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012232 0.5945441 0.5793222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6781774704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000375 0.000000 -0.000493 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124101712666E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179256 -0.000004545 -0.000229804 2 6 0.000179555 0.000004927 -0.000230292 3 6 0.000085627 -0.000007030 -0.000090761 4 6 -0.000017388 0.000004441 0.000035815 5 6 -0.000017488 -0.000004415 0.000035914 6 6 0.000085281 0.000007158 -0.000090462 7 6 0.000269725 0.000007105 -0.000345990 8 6 0.000270955 -0.000006765 -0.000347332 9 1 0.000007537 -0.000000743 -0.000008586 10 1 -0.000010788 -0.000001039 0.000009766 11 1 -0.000010795 0.000001034 0.000009773 12 1 0.000007488 0.000000753 -0.000008550 13 16 -0.000476208 0.000007546 0.000815151 14 8 -0.000670974 -0.000004773 0.000464685 15 8 0.000012696 -0.000003715 0.000112738 16 1 0.000022956 -0.000000482 -0.000030637 17 1 0.000029945 -0.000000244 -0.000035544 18 1 0.000029817 0.000000281 -0.000035416 19 1 0.000022803 0.000000506 -0.000030469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815151 RMS 0.000195092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006242955 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50376 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863585 -0.743631 -0.915787 2 6 0 0.863918 0.744599 -0.915334 3 6 0 1.927728 1.416496 -0.149119 4 6 0 2.869446 0.728750 0.524502 5 6 0 2.869151 -0.729559 0.524014 6 6 0 1.927144 -1.416472 -0.150050 7 6 0 -0.056140 -1.470014 -1.573093 8 6 0 -0.055433 1.471792 -1.572268 9 1 0 1.915486 2.506650 -0.157048 10 1 0 3.655446 1.228287 1.089361 11 1 0 3.654955 -1.229794 1.088529 12 1 0 1.914449 -2.506617 -0.158697 13 16 0 -2.042676 0.000727 0.751662 14 8 0 -1.753470 -0.002366 2.126020 15 8 0 -3.159096 -0.000735 -0.103057 16 1 0 -0.063923 2.551869 -1.579801 17 1 0 -0.855821 1.044204 -2.160139 18 1 0 -0.856391 -1.041727 -2.160644 19 1 0 -0.065114 -2.550086 -1.581277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875033 2.468911 1.346697 0.000000 5 C 2.468911 2.875035 2.438225 1.458309 0.000000 6 C 1.473168 2.527120 2.832968 2.438223 1.346696 7 C 1.343718 2.486698 3.780923 4.218236 3.674706 8 C 2.486697 1.343718 2.441586 3.674707 4.218239 9 H 3.499501 2.187605 1.090251 2.129667 3.441856 10 H 3.962772 3.470646 2.134072 1.089220 2.184270 11 H 3.470646 3.962774 3.393809 2.184272 1.089219 12 H 2.187606 3.499503 3.923148 3.441857 2.129668 13 S 3.432318 3.432275 4.310443 4.970971 4.971035 14 O 4.080569 4.081484 4.554190 4.946791 4.946096 15 O 4.170658 4.171326 5.280762 6.104858 6.104438 16 H 3.487335 2.137436 2.702332 4.044318 4.878190 17 H 2.775089 2.144016 3.454120 4.602653 4.922025 18 H 2.144026 2.775107 4.223791 4.922038 4.602663 19 H 2.137438 3.487339 4.664362 4.878187 4.044315 6 7 8 9 10 6 C 0.000000 7 C 2.441584 0.000000 8 C 3.780924 2.941806 0.000000 9 H 3.923146 4.659007 2.637859 0.000000 10 H 3.393806 5.305220 4.573203 2.493032 0.000000 11 H 2.134071 4.573200 5.305223 4.305605 2.458081 12 H 1.090253 2.637855 4.659008 5.013268 4.305604 13 S 4.310569 3.393213 3.393202 4.772049 5.838624 14 O 4.552703 4.326471 4.328256 4.996879 5.643185 15 O 5.279806 3.734718 3.736260 5.660501 7.026402 16 H 4.664361 4.021896 1.080137 2.438099 4.765501 17 H 4.223774 2.702851 1.081223 3.719040 5.562793 18 H 3.454126 1.081225 2.702868 4.928354 6.006011 19 H 2.702329 1.080140 4.021900 5.614427 5.937253 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 S 5.838721 4.772250 0.000000 14 O 5.642166 4.994481 1.404460 0.000000 15 O 7.025792 5.658922 1.406037 2.635255 0.000000 16 H 5.937256 5.614426 3.982400 4.807473 4.275120 17 H 6.005997 4.928335 3.313013 4.502470 3.260146 18 H 5.562799 3.719039 3.312931 4.501167 3.258800 19 H 4.765496 2.438092 3.982462 4.804735 4.272827 16 17 18 19 16 H 0.000000 17 H 1.799153 0.000000 18 H 3.725495 2.085930 0.000000 19 H 5.101956 3.725482 1.799148 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931918 0.5927423 0.5764084 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4018300899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124956836582E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172462 -0.000004454 -0.000220024 2 6 0.000172775 0.000004832 -0.000220542 3 6 0.000082939 -0.000006854 -0.000087994 4 6 -0.000015613 0.000004327 0.000031642 5 6 -0.000015715 -0.000004296 0.000031752 6 6 0.000082579 0.000006977 -0.000087674 7 6 0.000258982 0.000006883 -0.000329901 8 6 0.000260278 -0.000006569 -0.000331311 9 1 0.000007286 -0.000000725 -0.000008297 10 1 -0.000010269 -0.000001011 0.000008987 11 1 -0.000010276 0.000001007 0.000008995 12 1 0.000007235 0.000000734 -0.000008258 13 16 -0.000459459 0.000008054 0.000787136 14 8 -0.000653685 -0.000005042 0.000444243 15 8 0.000018998 -0.000003920 0.000106943 16 1 0.000022022 -0.000000463 -0.000029167 17 1 0.000028866 -0.000000192 -0.000033836 18 1 0.000028731 0.000000227 -0.000033703 19 1 0.000021862 0.000000484 -0.000028990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787136 RMS 0.000188084 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006554212 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74805 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869010 -0.743613 -0.922652 2 6 0 0.869357 0.744591 -0.922214 3 6 0 1.930246 1.416489 -0.151948 4 6 0 2.869160 0.728751 0.525584 5 6 0 2.868862 -0.729560 0.525099 6 6 0 1.929650 -1.416460 -0.152869 7 6 0 -0.048158 -1.469949 -1.583538 8 6 0 -0.047412 1.471740 -1.582762 9 1 0 1.918208 2.506640 -0.160174 10 1 0 3.652911 1.228279 1.093558 11 1 0 3.652416 -1.229789 1.092727 12 1 0 1.917153 -2.506603 -0.161806 13 16 0 -2.047981 0.000828 0.760762 14 8 0 -1.768733 -0.002492 2.137224 15 8 0 -3.159009 -0.000832 -0.100974 16 1 0 -0.055808 2.551794 -1.590658 17 1 0 -0.845920 1.043912 -2.172996 18 1 0 -0.846536 -1.041421 -2.173445 19 1 0 -0.057058 -2.549999 -1.592063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875038 2.468923 1.346697 0.000000 5 C 2.468924 2.875040 2.438220 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438218 1.346696 7 C 1.343701 2.486638 3.780880 4.218225 3.674715 8 C 2.486637 1.343701 2.441600 3.674717 4.218228 9 H 3.499477 2.187605 1.090249 2.129663 3.441850 10 H 3.962772 3.470657 2.134076 1.089214 2.184264 11 H 3.470658 3.962774 3.393799 2.184266 1.089214 12 H 2.187606 3.499479 3.923126 3.441850 2.129665 13 S 3.449190 3.449123 4.320118 4.976289 4.976378 14 O 4.107285 4.108261 4.575616 4.964086 4.963351 15 O 4.177538 4.178256 5.283173 6.104399 6.103953 16 H 3.487296 2.137459 2.702446 4.044429 4.878258 17 H 2.774814 2.143881 3.454063 4.602552 4.921842 18 H 2.143892 2.774834 4.223540 4.921855 4.602562 19 H 2.137461 3.487300 4.664368 4.878256 4.044426 6 7 8 9 10 6 C 0.000000 7 C 2.441598 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923124 4.658951 2.637885 0.000000 10 H 3.393796 5.305204 4.573220 2.493039 0.000000 11 H 2.134075 4.573217 5.305207 4.305594 2.458069 12 H 1.090251 2.637881 4.658952 5.013243 4.305594 13 S 4.320297 3.414414 3.414376 4.780991 5.841023 14 O 4.574042 4.354065 4.355984 5.016704 5.656700 15 O 5.282154 3.746158 3.747827 5.662955 7.024235 16 H 4.664367 4.021757 1.080116 2.438250 4.765637 17 H 4.223522 2.702477 1.081217 3.719064 5.562719 18 H 3.454069 1.081219 2.702495 4.928063 6.005819 19 H 2.702443 1.080120 4.021761 5.614408 5.937323 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 S 5.841159 4.781279 0.000000 14 O 5.655624 5.014166 1.404506 0.000000 15 O 7.023586 5.661273 1.406050 2.634843 0.000000 16 H 5.937327 5.614407 4.000670 4.832763 4.285431 17 H 6.005805 4.928043 3.337651 4.530402 3.276454 18 H 5.562726 3.719062 3.337562 4.528983 3.274980 19 H 4.765632 2.438242 4.000784 4.829824 4.282955 16 17 18 19 16 H 0.000000 17 H 1.799196 0.000000 18 H 3.725062 2.085333 0.000000 19 H 5.101793 3.725047 1.799191 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853432 0.5909187 0.5735078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1278792129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125779341637E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165619 -0.000004362 -0.000210289 2 6 0.000165946 0.000004736 -0.000210841 3 6 0.000080255 -0.000006677 -0.000085227 4 6 -0.000013885 0.000004219 0.000027637 5 6 -0.000013989 -0.000004181 0.000027759 6 6 0.000079879 0.000006797 -0.000084882 7 6 0.000248133 0.000006659 -0.000313928 8 6 0.000249500 -0.000006371 -0.000315408 9 1 0.000007037 -0.000000707 -0.000008011 10 1 -0.000009756 -0.000000982 0.000008234 11 1 -0.000009764 0.000000980 0.000008243 12 1 0.000006984 0.000000715 -0.000007969 13 16 -0.000442560 0.000008585 0.000759124 14 8 -0.000636135 -0.000005327 0.000423732 15 8 0.000025366 -0.000004134 0.000101221 16 1 0.000021086 -0.000000446 -0.000027722 17 1 0.000027756 -0.000000146 -0.000032139 18 1 0.000027612 0.000000180 -0.000032000 19 1 0.000020916 0.000000465 -0.000027535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759124 RMS 0.000181072 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006905671 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99235 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874431 -0.743596 -0.929476 2 6 0 0.874792 0.744582 -0.929055 3 6 0 1.932782 1.416482 -0.154800 4 6 0 2.868915 0.728751 0.526577 5 6 0 2.868612 -0.729560 0.526096 6 6 0 1.932173 -1.416448 -0.155709 7 6 0 -0.040207 -1.469885 -1.593879 8 6 0 -0.039417 1.471688 -1.593156 9 1 0 1.920947 2.506630 -0.163316 10 1 0 3.650436 1.228272 1.097613 11 1 0 3.649936 -1.229784 1.096784 12 1 0 1.919871 -2.506588 -0.164930 13 16 0 -2.053285 0.000940 0.769881 14 8 0 -1.784181 -0.002631 2.148411 15 8 0 -3.158777 -0.000939 -0.098969 16 1 0 -0.047726 2.551721 -1.601394 17 1 0 -0.836048 1.043631 -2.185746 18 1 0 -0.836714 -1.041126 -2.186132 19 1 0 -0.049041 -2.549913 -1.602720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875042 2.468936 1.346697 0.000000 5 C 2.468936 2.875044 2.438215 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438212 1.346697 7 C 1.343685 2.486580 3.780839 4.218213 3.674725 8 C 2.486578 1.343686 2.441615 3.674727 4.218217 9 H 3.499453 2.187604 1.090246 2.129660 3.441843 10 H 3.962771 3.470668 2.134080 1.089209 2.184258 11 H 3.470668 3.962773 3.393789 2.184260 1.089209 12 H 2.187606 3.499455 3.923104 3.441844 2.129661 13 S 3.466074 3.465980 4.329841 4.981662 4.981780 14 O 4.134082 4.135125 4.597225 4.981623 4.980845 15 O 4.184262 4.185036 5.285468 6.103838 6.103362 16 H 3.487257 2.137482 2.702556 4.044536 4.878324 17 H 2.774551 2.143753 3.454009 4.602456 4.921667 18 H 2.143764 2.774572 4.223299 4.921681 4.602467 19 H 2.137484 3.487261 4.664373 4.878321 4.044533 6 7 8 9 10 6 C 0.000000 7 C 2.441612 0.000000 8 C 3.780840 2.941573 0.000000 9 H 3.923102 4.658896 2.637911 0.000000 10 H 3.393786 5.305188 4.573238 2.493045 0.000000 11 H 2.134079 4.573234 5.305192 4.305584 2.458056 12 H 1.090249 2.637907 4.658897 5.013219 4.305583 13 S 4.330078 3.435575 3.435507 4.789975 5.843473 14 O 4.595556 4.381668 4.383736 5.036710 5.670481 15 O 5.284379 3.757399 3.759206 5.665302 7.021976 16 H 4.664372 4.021620 1.080096 2.438396 4.765769 17 H 4.223279 2.702116 1.081211 3.719088 5.562650 18 H 3.454015 1.081213 2.702136 4.927784 6.005636 19 H 2.702553 1.080100 4.021624 5.614390 5.937390 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 S 5.843652 4.790359 0.000000 14 O 5.669343 5.034020 1.404555 0.000000 15 O 7.021286 5.663506 1.406065 2.634433 0.000000 16 H 5.937394 5.614388 4.018917 4.858089 4.295578 17 H 6.005620 4.927763 3.362232 4.558349 3.292543 18 H 5.562657 3.719086 3.362136 4.556801 3.290930 19 H 4.765763 2.438387 4.019089 4.854930 4.292901 16 17 18 19 16 H 0.000000 17 H 1.799237 0.000000 18 H 3.724644 2.084757 0.000000 19 H 5.101634 3.724629 1.799232 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4776783 0.5890740 0.5706211 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564007399 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000377 0.000000 -0.000488 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126569196983E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000158705 -0.000004257 -0.000200561 2 6 0.000159048 0.000004629 -0.000201147 3 6 0.000077559 -0.000006496 -0.000082443 4 6 -0.000012174 0.000004111 0.000023779 5 6 -0.000012281 -0.000004066 0.000023913 6 6 0.000077166 0.000006611 -0.000082071 7 6 0.000237156 0.000006427 -0.000298027 8 6 0.000238601 -0.000006165 -0.000299585 9 1 0.000006792 -0.000000688 -0.000007730 10 1 -0.000009243 -0.000000954 0.000007500 11 1 -0.000009251 0.000000953 0.000007510 12 1 0.000006736 0.000000696 -0.000007684 13 16 -0.000425528 0.000009138 0.000731044 14 8 -0.000618281 -0.000005627 0.000403102 15 8 0.000031811 -0.000004359 0.000095548 16 1 0.000020142 -0.000000430 -0.000026293 17 1 0.000026617 -0.000000105 -0.000030452 18 1 0.000026463 0.000000136 -0.000030306 19 1 0.000019963 0.000000447 -0.000026096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731044 RMS 0.000174042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007303483 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23665 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879844 -0.743578 -0.936258 2 6 0 0.880221 0.744574 -0.935855 3 6 0 1.935336 1.416474 -0.157677 4 6 0 2.868714 0.728752 0.527478 5 6 0 2.868407 -0.729560 0.527002 6 6 0 1.934714 -1.416436 -0.158573 7 6 0 -0.032292 -1.469821 -1.604110 8 6 0 -0.031455 1.471637 -1.603445 9 1 0 1.923704 2.506621 -0.166477 10 1 0 3.648026 1.228264 1.101522 11 1 0 3.647521 -1.229780 1.100696 12 1 0 1.922605 -2.506574 -0.168071 13 16 0 -2.058587 0.001064 0.779021 14 8 0 -1.799824 -0.002784 2.159581 15 8 0 -3.158387 -0.001056 -0.097050 16 1 0 -0.039682 2.551649 -1.612004 17 1 0 -0.826213 1.043361 -2.198376 18 1 0 -0.826935 -1.040842 -2.198693 19 1 0 -0.041069 -2.549829 -1.613244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875045 2.468947 1.346698 0.000000 5 C 2.468948 2.875048 2.438210 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438207 1.346697 7 C 1.343670 2.486522 3.780798 4.218202 3.674735 8 C 2.486521 1.343671 2.441630 3.674738 4.218207 9 H 3.499428 2.187603 1.090244 2.129657 3.441837 10 H 3.962769 3.470678 2.134084 1.089204 2.184251 11 H 3.470678 3.962772 3.393780 2.184254 1.089204 12 H 2.187605 3.499431 3.923083 3.441837 2.129659 13 S 3.482966 3.482843 4.339610 4.987093 4.987243 14 O 4.160963 4.162080 4.619026 4.999415 4.998589 15 O 4.190814 4.191648 5.287635 6.103164 6.102655 16 H 3.487217 2.137504 2.702663 4.044640 4.878387 17 H 2.774298 2.143631 3.453958 4.602364 4.921499 18 H 2.143643 2.774320 4.223067 4.921514 4.602376 19 H 2.137506 3.487222 4.664377 4.878383 4.044636 6 7 8 9 10 6 C 0.000000 7 C 2.441626 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923080 4.658841 2.637937 0.000000 10 H 3.393776 5.305172 4.573255 2.493051 0.000000 11 H 2.134083 4.573251 5.305177 4.305573 2.458044 12 H 1.090247 2.637933 4.658843 5.013195 4.305573 13 S 4.339912 3.456687 3.456587 4.799002 5.845978 14 O 4.617252 4.409278 4.411509 5.056908 5.684544 15 O 5.286469 3.768417 3.770378 5.667531 7.019620 16 H 4.664376 4.021485 1.080077 2.438536 4.765896 17 H 4.223046 2.701768 1.081205 3.719111 5.562584 18 H 3.453964 1.081208 2.701789 4.927516 6.005460 19 H 2.702659 1.080082 4.021490 5.614370 5.937454 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 S 5.846206 4.799492 0.000000 14 O 5.683337 5.054049 1.404606 0.000000 15 O 7.018885 5.665611 1.406082 2.634023 0.000000 16 H 5.937459 5.614369 4.037135 4.883450 4.305544 17 H 6.005443 4.927492 3.386742 4.586298 3.308385 18 H 5.562592 3.719109 3.386638 4.584608 3.306619 19 H 4.765889 2.438527 4.037371 4.880048 4.302646 16 17 18 19 16 H 0.000000 17 H 1.799277 0.000000 18 H 3.724240 2.084203 0.000000 19 H 5.101478 3.724224 1.799272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701985 0.5872085 0.5677492 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5874746904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000377 0.000000 -0.000486 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127326318890E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.65D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151711 -0.000004146 -0.000190819 2 6 0.000152071 0.000004517 -0.000191445 3 6 0.000074849 -0.000006307 -0.000079632 4 6 -0.000010456 0.000003999 0.000020043 5 6 -0.000010565 -0.000003947 0.000020189 6 6 0.000074436 0.000006418 -0.000079232 7 6 0.000226046 0.000006188 -0.000282179 8 6 0.000227577 -0.000005949 -0.000283819 9 1 0.000006546 -0.000000669 -0.000007448 10 1 -0.000008725 -0.000000925 0.000006785 11 1 -0.000008733 0.000000925 0.000006797 12 1 0.000006487 0.000000676 -0.000007398 13 16 -0.000408400 0.000009711 0.000702856 14 8 -0.000600106 -0.000005943 0.000382323 15 8 0.000038336 -0.000004590 0.000089922 16 1 0.000019193 -0.000000414 -0.000024880 17 1 0.000025446 -0.000000068 -0.000028773 18 1 0.000025284 0.000000096 -0.000028619 19 1 0.000019004 0.000000429 -0.000024672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702856 RMS 0.000166987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007755896 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48094 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885247 -0.743560 -0.942993 2 6 0 0.885641 0.744565 -0.942611 3 6 0 1.937911 1.416467 -0.160581 4 6 0 2.868562 0.728752 0.528284 5 6 0 2.868249 -0.729559 0.527812 6 6 0 1.937274 -1.416424 -0.161461 7 6 0 -0.024421 -1.469759 -1.614223 8 6 0 -0.023531 1.471587 -1.613623 9 1 0 1.926480 2.506611 -0.169660 10 1 0 3.645690 1.228257 1.105278 11 1 0 3.645179 -1.229775 1.104456 12 1 0 1.925357 -2.506559 -0.171230 13 16 0 -2.063885 0.001203 0.788183 14 8 0 -1.815673 -0.002953 2.170731 15 8 0 -3.157823 -0.001185 -0.095226 16 1 0 -0.031681 2.551579 -1.622486 17 1 0 -0.816428 1.043100 -2.210873 18 1 0 -0.817212 -1.040568 -2.211115 19 1 0 -0.033147 -2.549747 -1.623630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527051 1.473192 0.000000 4 C 2.875047 2.468958 1.346699 0.000000 5 C 2.468959 2.875051 2.438205 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438201 1.346698 7 C 1.343656 2.486465 3.780757 4.218192 3.674745 8 C 2.486463 1.343657 2.441644 3.674748 4.218197 9 H 3.499403 2.187602 1.090242 2.129654 3.441830 10 H 3.962767 3.470688 2.134088 1.089199 2.184244 11 H 3.470688 3.962770 3.393770 2.184247 1.089199 12 H 2.187604 3.499406 3.923061 3.441831 2.129656 13 S 3.499860 3.499705 4.349425 4.992585 4.992770 14 O 4.187929 4.189126 4.641031 5.017478 5.016599 15 O 4.197171 4.198072 5.289662 6.102368 6.101824 16 H 3.487178 2.137525 2.702765 4.044740 4.878447 17 H 2.774054 2.143515 3.453909 4.602277 4.921338 18 H 2.143528 2.774078 4.222844 4.921354 4.602290 19 H 2.137528 3.487184 4.664380 4.878443 4.044736 6 7 8 9 10 6 C 0.000000 7 C 2.441641 0.000000 8 C 3.780759 2.941346 0.000000 9 H 3.923058 4.658787 2.637963 0.000000 10 H 3.393766 5.305157 4.573272 2.493058 0.000000 11 H 2.134086 4.573267 5.305162 4.305563 2.458031 12 H 1.090245 2.637958 4.658789 5.013171 4.305563 13 S 4.349800 3.477743 3.477606 4.808071 5.848543 14 O 4.639141 4.436888 4.439299 5.077308 5.698908 15 O 5.288412 3.779189 3.781319 5.669632 7.017160 16 H 4.664378 4.021353 1.080059 2.438672 4.766019 17 H 4.222822 2.701430 1.081201 3.719135 5.562521 18 H 3.453916 1.081204 2.701453 4.927257 6.005291 19 H 2.702761 1.080064 4.021358 5.614350 5.937516 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 S 5.848824 4.808679 0.000000 14 O 5.697626 5.074262 1.404659 0.000000 15 O 7.016374 5.667574 1.406101 2.633616 0.000000 16 H 5.937521 5.614348 4.055317 4.908845 4.315309 17 H 6.005273 4.927232 3.411164 4.614236 3.323947 18 H 5.562530 3.719132 3.411051 4.612390 3.322012 19 H 4.766012 2.438662 4.055623 4.905174 4.312167 16 17 18 19 16 H 0.000000 17 H 1.799316 0.000000 18 H 3.723850 2.083668 0.000000 19 H 5.101326 3.723833 1.799310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629056 0.5853224 0.5648926 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3211879798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000377 0.000000 -0.000484 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128050612225E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.66D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144640 -0.000004025 -0.000181067 2 6 0.000145017 0.000004397 -0.000181731 3 6 0.000072124 -0.000006108 -0.000076785 4 6 -0.000008713 0.000003884 0.000016420 5 6 -0.000008828 -0.000003824 0.000016583 6 6 0.000071689 0.000006217 -0.000076358 7 6 0.000214809 0.000005936 -0.000266378 8 6 0.000216435 -0.000005722 -0.000268110 9 1 0.000006300 -0.000000649 -0.000007166 10 1 -0.000008199 -0.000000894 0.000006088 11 1 -0.000008207 0.000000895 0.000006100 12 1 0.000006238 0.000000656 -0.000007112 13 16 -0.000391229 0.000010305 0.000674558 14 8 -0.000581608 -0.000006276 0.000361383 15 8 0.000044931 -0.000004830 0.000084360 16 1 0.000018237 -0.000000398 -0.000023478 17 1 0.000024249 -0.000000034 -0.000027104 18 1 0.000024076 0.000000060 -0.000026943 19 1 0.000018037 0.000000411 -0.000023259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674558 RMS 0.000159912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008273906 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72524 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890636 -0.743542 -0.949678 2 6 0 0.891050 0.744556 -0.949318 3 6 0 1.940508 1.416460 -0.163512 4 6 0 2.868463 0.728753 0.528990 5 6 0 2.868145 -0.729559 0.528523 6 6 0 1.939854 -1.416412 -0.164375 7 6 0 -0.016601 -1.469697 -1.624211 8 6 0 -0.015653 1.471538 -1.623683 9 1 0 1.929278 2.506601 -0.172866 10 1 0 3.643435 1.228250 1.108873 11 1 0 3.642918 -1.229769 1.108055 12 1 0 1.928127 -2.506545 -0.174409 13 16 0 -2.069178 0.001356 0.797368 14 8 0 -1.831739 -0.003141 2.181861 15 8 0 -3.157071 -0.001328 -0.093507 16 1 0 -0.023729 2.551510 -1.632835 17 1 0 -0.806704 1.042848 -2.223224 18 1 0 -0.807556 -1.040303 -2.223381 19 1 0 -0.025283 -2.549666 -1.633872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473197 0.000000 4 C 2.875050 2.468969 1.346700 0.000000 5 C 2.468970 2.875054 2.438200 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438196 1.346699 7 C 1.343643 2.486408 3.780717 4.218181 3.674756 8 C 2.486407 1.343644 2.441659 3.674759 4.218187 9 H 3.499378 2.187601 1.090239 2.129652 3.441823 10 H 3.962764 3.470697 2.134091 1.089194 2.184237 11 H 3.470697 3.962767 3.393761 2.184240 1.089193 12 H 2.187603 3.499381 3.923040 3.441824 2.129654 13 S 3.516752 3.516562 4.359288 4.998143 4.998366 14 O 4.214981 4.216268 4.663250 5.035828 5.034890 15 O 4.203313 4.204288 5.291535 6.101441 6.100858 16 H 3.487139 2.137545 2.702865 4.044837 4.878505 17 H 2.773819 2.143404 3.453864 4.602194 4.921183 18 H 2.143419 2.773845 4.222630 4.921201 4.602208 19 H 2.137549 3.487145 4.664382 4.878501 4.044833 6 7 8 9 10 6 C 0.000000 7 C 2.441655 0.000000 8 C 3.780719 2.941235 0.000000 9 H 3.923036 4.658733 2.637988 0.000000 10 H 3.393756 5.305142 4.573289 2.493065 0.000000 11 H 2.134090 4.573284 5.305148 4.305553 2.458019 12 H 1.090242 2.637982 4.658735 5.013147 4.305553 13 S 4.359742 3.498730 3.498555 4.817183 5.851174 14 O 4.661231 4.464493 4.467103 5.097921 5.713594 15 O 5.290192 3.789685 3.792002 5.671592 7.014589 16 H 4.664380 4.021223 1.080042 2.438803 4.766138 17 H 4.222605 2.701103 1.081197 3.719158 5.562462 18 H 3.453871 1.081200 2.701128 4.927007 6.005128 19 H 2.702860 1.080047 4.021229 5.614329 5.937575 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 S 5.851515 4.817922 0.000000 14 O 5.712228 5.094668 1.404713 0.000000 15 O 7.013748 5.669383 1.406122 2.633213 0.000000 16 H 5.937580 5.614327 4.073454 4.934273 4.324852 17 H 6.005110 4.926980 3.435480 4.642151 3.339195 18 H 5.562471 3.719155 3.435356 4.640131 3.337073 19 H 4.766130 2.438792 4.073838 4.930304 4.321440 16 17 18 19 16 H 0.000000 17 H 1.799353 0.000000 18 H 3.723473 2.083150 0.000000 19 H 5.101177 3.723454 1.799347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558022 0.5834160 0.5620523 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0576324761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000377 0.000000 -0.000481 Rot= 1.000000 0.000001 0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128742016649E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.68D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137502 -0.000003892 -0.000171300 2 6 0.000137898 0.000004269 -0.000172011 3 6 0.000069386 -0.000005897 -0.000073909 4 6 -0.000006933 0.000003762 0.000012908 5 6 -0.000007050 -0.000003693 0.000013085 6 6 0.000068925 0.000006003 -0.000073449 7 6 0.000203467 0.000005671 -0.000250645 8 6 0.000205194 -0.000005482 -0.000252473 9 1 0.000006053 -0.000000627 -0.000006881 10 1 -0.000007662 -0.000000862 0.000005407 11 1 -0.000007670 0.000000864 0.000005422 12 1 0.000005988 0.000000634 -0.000006824 13 16 -0.000374077 0.000010924 0.000646167 14 8 -0.000562809 -0.000006626 0.000340286 15 8 0.000051575 -0.000005080 0.000078891 16 1 0.000017278 -0.000000382 -0.000022091 17 1 0.000023028 -0.000000003 -0.000025447 18 1 0.000022843 0.000000027 -0.000025278 19 1 0.000017064 0.000000392 -0.000021859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646167 RMS 0.000152827 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008868514 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96953 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896007 -0.743524 -0.956308 2 6 0 0.896442 0.744547 -0.955974 3 6 0 1.943129 1.416453 -0.166472 4 6 0 2.868425 0.728753 0.529588 5 6 0 2.868100 -0.729558 0.529128 6 6 0 1.942457 -1.416400 -0.167316 7 6 0 -0.008841 -1.469637 -1.634064 8 6 0 -0.007826 1.471490 -1.633616 9 1 0 1.932099 2.506592 -0.176097 10 1 0 3.641272 1.228242 1.112297 11 1 0 3.640748 -1.229764 1.111484 12 1 0 1.930918 -2.506530 -0.177610 13 16 0 -2.074464 0.001528 0.806577 14 8 0 -1.848037 -0.003349 2.192969 15 8 0 -3.156113 -0.001486 -0.091904 16 1 0 -0.015833 2.551444 -1.643043 17 1 0 -0.797053 1.042604 -2.235413 18 1 0 -0.797981 -1.040046 -2.235477 19 1 0 -0.017485 -2.549588 -1.643962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527015 1.473202 0.000000 4 C 2.875051 2.468979 1.346701 0.000000 5 C 2.468980 2.875056 2.438194 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438190 1.346700 7 C 1.343630 2.486353 3.780678 4.218171 3.674766 8 C 2.486352 1.343632 2.441673 3.674769 4.218177 9 H 3.499353 2.187600 1.090237 2.129650 3.441817 10 H 3.962760 3.470705 2.134095 1.089188 2.184230 11 H 3.470705 3.962764 3.393751 2.184233 1.089188 12 H 2.187602 3.499356 3.923018 3.441817 2.129652 13 S 3.533634 3.533405 4.369199 5.003772 5.004039 14 O 4.242120 4.243507 4.685695 5.054486 5.053484 15 O 4.209215 4.210271 5.293239 6.100373 6.099747 16 H 3.487101 2.137565 2.702961 4.044931 4.878562 17 H 2.773592 2.143298 3.453821 4.602115 4.921035 18 H 2.143314 2.773621 4.222423 4.921054 4.602129 19 H 2.137569 3.487107 4.664383 4.878557 4.044926 6 7 8 9 10 6 C 0.000000 7 C 2.441669 0.000000 8 C 3.780680 2.941126 0.000000 9 H 3.923015 4.658681 2.638012 0.000000 10 H 3.393746 5.305127 4.573306 2.493072 0.000000 11 H 2.134093 4.573300 5.305133 4.305543 2.458007 12 H 1.090240 2.638006 4.658683 5.013122 4.305542 13 S 4.369741 3.519639 3.519421 4.826338 5.853882 14 O 4.683535 4.492085 4.494916 5.118759 5.728628 15 O 5.291793 3.799875 3.802399 5.673397 7.011902 16 H 4.664381 4.021096 1.080025 2.438930 4.766253 17 H 4.222397 2.700787 1.081194 3.719181 5.562405 18 H 3.453829 1.081197 2.700814 4.926766 6.004972 19 H 2.702956 1.080031 4.021102 5.614308 5.937631 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 S 5.854289 4.827222 0.000000 14 O 5.727169 5.115278 1.404769 0.000000 15 O 7.011000 5.671021 1.406144 2.632813 0.000000 16 H 5.937637 5.614306 4.091537 4.959730 4.334148 17 H 6.004952 4.926737 3.459671 4.670026 3.354090 18 H 5.562415 3.719178 3.459534 4.667814 3.351761 19 H 4.766244 2.438917 4.092004 4.955431 4.330438 16 17 18 19 16 H 0.000000 17 H 1.799390 0.000000 18 H 3.723108 2.082651 0.000000 19 H 5.101032 3.723088 1.799383 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488916 0.5814893 0.5592289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7969103846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000376 0.000000 -0.000478 Rot= 1.000000 0.000001 0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129400527135E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.69D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130312 -0.000003750 -0.000161545 2 6 0.000130729 0.000004132 -0.000162303 3 6 0.000066642 -0.000005673 -0.000071001 4 6 -0.000005106 0.000003632 0.000009505 5 6 -0.000005229 -0.000003555 0.000009700 6 6 0.000066153 0.000005777 -0.000070505 7 6 0.000192043 0.000005394 -0.000234999 8 6 0.000193883 -0.000005229 -0.000236935 9 1 0.000005807 -0.000000604 -0.000006596 10 1 -0.000007113 -0.000000827 0.000004746 11 1 -0.000007122 0.000000831 0.000004761 12 1 0.000005738 0.000000610 -0.000006534 13 16 -0.000357012 0.000011565 0.000617720 14 8 -0.000543749 -0.000006995 0.000319046 15 8 0.000058244 -0.000005338 0.000073565 16 1 0.000016316 -0.000000366 -0.000020718 17 1 0.000021786 0.000000026 -0.000023806 18 1 0.000021589 -0.000000003 -0.000023627 19 1 0.000016089 0.000000373 -0.000020473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617720 RMS 0.000145749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009556144 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.21383 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901356 -0.743506 -0.962877 2 6 0 0.901815 0.744538 -0.962572 3 6 0 1.945777 1.416447 -0.169462 4 6 0 2.868455 0.728754 0.530073 5 6 0 2.868123 -0.729556 0.529620 6 6 0 1.945083 -1.416387 -0.170284 7 6 0 -0.001148 -1.469577 -1.643772 8 6 0 -0.000061 1.471443 -1.643413 9 1 0 1.934945 2.506582 -0.179353 10 1 0 3.639213 1.228236 1.115537 11 1 0 3.638682 -1.229758 1.114730 12 1 0 1.933731 -2.506516 -0.180832 13 16 0 -2.079744 0.001719 0.815811 14 8 0 -1.864581 -0.003580 2.204051 15 8 0 -3.154930 -0.001660 -0.090427 16 1 0 -0.007999 2.551379 -1.653102 17 1 0 -0.787489 1.042369 -2.247423 18 1 0 -0.788503 -1.039799 -2.247383 19 1 0 -0.009761 -2.549511 -1.653889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526997 1.473207 0.000000 4 C 2.875052 2.468989 1.346702 0.000000 5 C 2.468990 2.875057 2.438189 1.458310 0.000000 6 C 1.473207 2.526999 2.832834 2.438185 1.346701 7 C 1.343619 2.486299 3.780640 4.218161 3.674776 8 C 2.486298 1.343620 2.441687 3.674780 4.218168 9 H 3.499327 2.187599 1.090235 2.129648 3.441810 10 H 3.962756 3.470713 2.134098 1.089183 2.184223 11 H 3.470713 3.962760 3.393741 2.184226 1.089182 12 H 2.187601 3.499331 3.922997 3.441811 2.129651 13 S 3.550499 3.550228 4.379159 5.009481 5.009796 14 O 4.269347 4.270846 4.708382 5.073474 5.072400 15 O 4.214850 4.215997 5.294760 6.099155 6.098480 16 H 3.487062 2.137585 2.703054 4.045022 4.878616 17 H 2.773374 2.143197 3.453780 4.602039 4.920892 18 H 2.143214 2.773405 4.222224 4.920912 4.602055 19 H 2.137589 3.487069 4.664383 4.878610 4.045017 6 7 8 9 10 6 C 0.000000 7 C 2.441682 0.000000 8 C 3.780642 2.941020 0.000000 9 H 3.922993 4.658629 2.638036 0.000000 10 H 3.393736 5.305112 4.573322 2.493079 0.000000 11 H 2.134097 4.573315 5.305119 4.305533 2.457994 12 H 1.090238 2.638028 4.658632 5.013098 4.305532 13 S 4.379799 3.540455 3.540191 4.835537 5.856675 14 O 4.706063 4.519654 4.522732 5.139837 5.744038 15 O 5.293200 3.809725 3.812479 5.675035 7.009093 16 H 4.664381 4.020973 1.080009 2.439052 4.766365 17 H 4.222196 2.700482 1.081192 3.719204 5.562350 18 H 3.453788 1.081195 2.700510 4.926534 6.004822 19 H 2.703048 1.080016 4.020979 5.614287 5.937685 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 S 5.857157 4.836581 0.000000 14 O 5.742476 5.136100 1.404825 0.000000 15 O 7.008124 5.672473 1.406167 2.632420 0.000000 16 H 5.937692 5.614285 4.109553 4.985212 4.343171 17 H 6.004800 4.926502 3.483716 4.697846 3.368591 18 H 5.562361 3.719200 3.483565 4.695419 3.366032 19 H 4.766355 2.439038 4.110112 4.980545 4.339130 16 17 18 19 16 H 0.000000 17 H 1.799425 0.000000 18 H 3.722756 2.082168 0.000000 19 H 5.100891 3.722734 1.799418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421777 0.5795426 0.5564233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5391345216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000376 0.000000 -0.000475 Rot= 1.000000 0.000001 0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130026220808E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.70D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123097 -0.000003594 -0.000151818 2 6 0.000123540 0.000003984 -0.000152632 3 6 0.000063898 -0.000005432 -0.000068072 4 6 -0.000003228 0.000003488 0.000006217 5 6 -0.000003357 -0.000003401 0.000006430 6 6 0.000063376 0.000005534 -0.000067537 7 6 0.000180573 0.000005105 -0.000219483 8 6 0.000182533 -0.000004964 -0.000221531 9 1 0.000005562 -0.000000580 -0.000006308 10 1 -0.000006553 -0.000000790 0.000004105 11 1 -0.000006561 0.000000795 0.000004122 12 1 0.000005489 0.000000585 -0.000006242 13 16 -0.000340113 0.000012234 0.000589275 14 8 -0.000524471 -0.000007385 0.000297683 15 8 0.000064905 -0.000005606 0.000068432 16 1 0.000015354 -0.000000348 -0.000019363 17 1 0.000020527 0.000000051 -0.000022183 18 1 0.000020319 -0.000000031 -0.000021997 19 1 0.000015110 0.000000353 -0.000019100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589275 RMS 0.000138697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010354331 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.45812 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906678 -0.743487 -0.969379 2 6 0 0.907164 0.744529 -0.969106 3 6 0 1.948453 1.416440 -0.172484 4 6 0 2.868562 0.728754 0.530435 5 6 0 2.868222 -0.729555 0.529990 6 6 0 1.947736 -1.416375 -0.173281 7 6 0 0.006465 -1.469519 -1.653322 8 6 0 0.007635 1.471398 -1.653062 9 1 0 1.937819 2.506573 -0.182637 10 1 0 3.637274 1.228229 1.118581 11 1 0 3.636734 -1.229753 1.117780 12 1 0 1.936568 -2.506501 -0.184076 13 16 0 -2.085015 0.001932 0.825070 14 8 0 -1.881386 -0.003838 2.215104 15 8 0 -3.153504 -0.001854 -0.089091 16 1 0 -0.000237 2.551317 -1.663004 17 1 0 -0.778027 1.042143 -2.259237 18 1 0 -0.779137 -1.039559 -2.259081 19 1 0 -0.002122 -2.549437 -1.663642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526979 1.473211 0.000000 4 C 2.875053 2.468999 1.346703 0.000000 5 C 2.469000 2.875059 2.438184 1.458309 0.000000 6 C 1.473212 2.526981 2.832815 2.438179 1.346702 7 C 1.343608 2.486246 3.780602 4.218151 3.674786 8 C 2.486245 1.343609 2.441701 3.674790 4.218159 9 H 3.499301 2.187597 1.090232 2.129646 3.441804 10 H 3.962751 3.470720 2.134102 1.089177 2.184215 11 H 3.470720 3.962756 3.393732 2.184219 1.089177 12 H 2.187599 3.499306 3.922976 3.441804 2.129650 13 S 3.567341 3.567023 4.389169 5.015277 5.015646 14 O 4.296662 4.298285 4.731324 5.092819 5.091664 15 O 4.220190 4.221438 5.296081 6.097777 6.097049 16 H 3.487025 2.137604 2.703143 4.045110 4.878668 17 H 2.773164 2.143101 3.453740 4.601966 4.920755 18 H 2.143119 2.773197 4.222033 4.920777 4.601983 19 H 2.137609 3.487032 4.664383 4.878662 4.045104 6 7 8 9 10 6 C 0.000000 7 C 2.441696 0.000000 8 C 3.780605 2.940917 0.000000 9 H 3.922972 4.658578 2.638058 0.000000 10 H 3.393725 5.305097 4.573337 2.493086 0.000000 11 H 2.134100 4.573330 5.305105 4.305523 2.457981 12 H 1.090237 2.638050 4.658581 5.013074 4.305522 13 S 4.389918 3.561163 3.560850 4.844780 5.859568 14 O 4.728828 4.547188 4.550541 5.161167 5.759857 15 O 5.294395 3.819197 3.822208 5.676489 7.006157 16 H 4.664381 4.020853 1.079993 2.439170 4.766472 17 H 4.222003 2.700187 1.081190 3.719226 5.562298 18 H 3.453750 1.081194 2.700218 4.926310 6.004677 19 H 2.703137 1.080001 4.020860 5.614266 5.937737 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 S 5.860132 4.846002 0.000000 14 O 5.758180 5.157146 1.404882 0.000000 15 O 7.005114 5.673721 1.406191 2.632034 0.000000 16 H 5.937744 5.614264 4.127490 5.010714 4.351893 17 H 6.004654 4.926275 3.507592 4.725590 3.382655 18 H 5.562309 3.719222 3.507422 4.722923 3.379839 19 H 4.766461 2.439155 4.128149 5.005634 4.347482 16 17 18 19 16 H 0.000000 17 H 1.799460 0.000000 18 H 3.722417 2.081703 0.000000 19 H 5.100754 3.722393 1.799452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356655 0.5775756 0.5536362 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2844315356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000375 0.000000 -0.000472 Rot= 1.000000 0.000001 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130619273422E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.72D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.10D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115889 -0.000003426 -0.000142146 2 6 0.000116354 0.000003827 -0.000143015 3 6 0.000061163 -0.000005174 -0.000065135 4 6 -0.000001296 0.000003334 0.000003052 5 6 -0.000001431 -0.000003236 0.000003286 6 6 0.000060606 0.000005275 -0.000064561 7 6 0.000169092 0.000004803 -0.000204134 8 6 0.000171185 -0.000004685 -0.000206306 9 1 0.000005318 -0.000000553 -0.000006020 10 1 -0.000005980 -0.000000750 0.000003489 11 1 -0.000005990 0.000000757 0.000003509 12 1 0.000005239 0.000000558 -0.000005948 13 16 -0.000323471 0.000012930 0.000560907 14 8 -0.000505028 -0.000007795 0.000276221 15 8 0.000071528 -0.000005886 0.000063551 16 1 0.000014395 -0.000000330 -0.000018027 17 1 0.000019257 0.000000072 -0.000020586 18 1 0.000019032 -0.000000053 -0.000020387 19 1 0.000014136 0.000000332 -0.000017750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560907 RMS 0.000131697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011287533 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.70242 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911967 -0.743468 -0.975806 2 6 0 0.912484 0.744521 -0.975569 3 6 0 1.951161 1.416434 -0.175540 4 6 0 2.868757 0.728755 0.530666 5 6 0 2.868408 -0.729553 0.530231 6 6 0 1.950418 -1.416362 -0.176308 7 6 0 0.013988 -1.469463 -1.662698 8 6 0 0.015250 1.471355 -1.662551 9 1 0 1.940724 2.506564 -0.185950 10 1 0 3.635470 1.228222 1.121411 11 1 0 3.634921 -1.229746 1.120619 12 1 0 1.939430 -2.506486 -0.187344 13 16 0 -2.090277 0.002171 0.834353 14 8 0 -1.898469 -0.004126 2.226123 15 8 0 -3.151814 -0.002069 -0.087908 16 1 0 0.007444 2.551257 -1.672735 17 1 0 -0.768684 1.041926 -2.270833 18 1 0 -0.769902 -1.039329 -2.270547 19 1 0 0.005421 -2.549364 -1.673207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526960 1.473215 0.000000 4 C 2.875053 2.469008 1.346704 0.000000 5 C 2.469009 2.875060 2.438179 1.458308 0.000000 6 C 1.473216 2.526963 2.832796 2.438173 1.346703 7 C 1.343597 2.486195 3.780566 4.218142 3.674795 8 C 2.486194 1.343599 2.441714 3.674800 4.218151 9 H 3.499275 2.187595 1.090230 2.129645 3.441797 10 H 3.962746 3.470727 2.134105 1.089172 2.184207 11 H 3.470727 3.962752 3.393722 2.184211 1.089171 12 H 2.187598 3.499280 3.922955 3.441798 2.129649 13 S 3.584149 3.583779 4.399232 5.021173 5.021600 14 O 4.324063 4.325824 4.754537 5.112547 5.111302 15 O 4.225204 4.226565 5.297186 6.096230 6.095441 16 H 3.486988 2.137623 2.703230 4.045195 4.878718 17 H 2.772961 2.143008 3.453703 4.601897 4.920624 18 H 2.143028 2.772997 4.221849 4.920646 4.601915 19 H 2.137628 3.486996 4.664383 4.878711 4.045189 6 7 8 9 10 6 C 0.000000 7 C 2.441708 0.000000 8 C 3.780569 2.940818 0.000000 9 H 3.922950 4.658529 2.638079 0.000000 10 H 3.393715 5.305083 4.573352 2.493093 0.000000 11 H 2.134103 4.573344 5.305092 4.305513 2.457969 12 H 1.090235 2.638070 4.658532 5.013050 4.305512 13 S 4.400101 3.581746 3.581379 4.854068 5.862575 14 O 4.751844 4.574673 4.578335 5.182766 5.776120 15 O 5.295358 3.828252 3.831550 5.677746 7.003092 16 H 4.664380 4.020737 1.079978 2.439283 4.766576 17 H 4.221816 2.699903 1.081189 3.719247 5.562248 18 H 3.453713 1.081193 2.699936 4.926094 6.004538 19 H 2.703223 1.079987 4.020745 5.614245 5.937787 11 12 13 14 15 11 H 0.000000 12 H 2.493095 0.000000 13 S 5.863230 4.855488 0.000000 14 O 5.774313 5.178426 1.404939 0.000000 15 O 7.001964 5.674747 1.406216 2.631656 0.000000 16 H 5.937794 5.614242 4.145331 5.036227 4.360282 17 H 6.004513 4.926056 3.531271 4.753236 3.396232 18 H 5.562260 3.719243 3.531079 4.750300 3.393129 19 H 4.766564 2.439266 4.146099 5.030686 4.355458 16 17 18 19 16 H 0.000000 17 H 1.799493 0.000000 18 H 3.722089 2.081255 0.000000 19 H 5.100622 3.722064 1.799486 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293610 0.5755884 0.5508685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0329425910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000374 0.000001 -0.000468 Rot= 1.000000 0.000001 0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131179972755E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.73D-08 Max=2.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.91D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108718 -0.000003239 -0.000132564 2 6 0.000109208 0.000003654 -0.000133494 3 6 0.000058449 -0.000004895 -0.000062196 4 6 0.000000686 0.000003159 0.000000018 5 6 0.000000544 -0.000003050 0.000000274 6 6 0.000057853 0.000004997 -0.000061577 7 6 0.000157643 0.000004483 -0.000188996 8 6 0.000159880 -0.000004388 -0.000191303 9 1 0.000005078 -0.000000526 -0.000005734 10 1 -0.000005395 -0.000000707 0.000002897 11 1 -0.000005406 0.000000715 0.000002920 12 1 0.000004993 0.000000531 -0.000005656 13 16 -0.000307168 0.000013661 0.000532701 14 8 -0.000485485 -0.000008233 0.000254677 15 8 0.000078081 -0.000006177 0.000058994 16 1 0.000013441 -0.000000311 -0.000016710 17 1 0.000017980 0.000000088 -0.000019023 18 1 0.000017738 -0.000000070 -0.000018812 19 1 0.000013164 0.000000311 -0.000016416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532701 RMS 0.000124775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012384781 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 12.94671 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917218 -0.743450 -0.982149 2 6 0 0.917769 0.744513 -0.981953 3 6 0 1.953905 1.416428 -0.178630 4 6 0 2.869052 0.728756 0.530756 5 6 0 2.868693 -0.729551 0.530332 6 6 0 1.953133 -1.416349 -0.179365 7 6 0 0.021406 -1.469408 -1.671884 8 6 0 0.022774 1.471314 -1.671864 9 1 0 1.943664 2.506555 -0.189292 10 1 0 3.633821 1.228216 1.124011 11 1 0 3.633262 -1.229740 1.123228 12 1 0 1.942321 -2.506470 -0.190635 13 16 0 -2.095530 0.002439 0.843661 14 8 0 -1.915849 -0.004450 2.237102 15 8 0 -3.149837 -0.002309 -0.086892 16 1 0 0.015033 2.551199 -1.682283 17 1 0 -0.759479 1.041716 -2.282188 18 1 0 -0.760819 -1.039106 -2.281756 19 1 0 0.012852 -2.549294 -1.682566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526942 1.473219 0.000000 4 C 2.875053 2.469017 1.346706 0.000000 5 C 2.469018 2.875061 2.438173 1.458307 0.000000 6 C 1.473220 2.526945 2.832777 2.438167 1.346705 7 C 1.343588 2.486145 3.780530 4.218132 3.674804 8 C 2.486144 1.343590 2.441726 3.674810 4.218143 9 H 3.499249 2.187593 1.090228 2.129644 3.441790 10 H 3.962740 3.470733 2.134108 1.089166 2.184199 11 H 3.470733 3.962747 3.393712 2.184203 1.089165 12 H 2.187596 3.499255 3.922934 3.441791 2.129648 13 S 3.600914 3.600488 4.409350 5.027178 5.027673 14 O 4.351548 4.353465 4.778039 5.132688 5.131342 15 O 4.229859 4.231347 5.298057 6.094503 6.093648 16 H 3.486952 2.137641 2.703313 4.045277 4.878766 17 H 2.772766 2.142919 3.453668 4.601830 4.920497 18 H 2.142941 2.772804 4.221672 4.920521 4.601850 19 H 2.137647 3.486961 4.664382 4.878759 4.045270 6 7 8 9 10 6 C 0.000000 7 C 2.441720 0.000000 8 C 3.780534 2.940722 0.000000 9 H 3.922929 4.658480 2.638098 0.000000 10 H 3.393704 5.305068 4.573366 2.493100 0.000000 11 H 2.134106 4.573357 5.305078 4.305503 2.457956 12 H 1.090233 2.638089 4.658483 5.013026 4.305502 13 S 4.410353 3.602183 3.601759 4.863402 5.865713 14 O 4.775122 4.602090 4.606100 5.204650 5.792865 15 O 5.296070 3.836843 3.840464 5.678788 6.999892 16 H 4.664379 4.020626 1.079964 2.439391 4.766676 17 H 4.221636 2.699629 1.081189 3.719267 5.562199 18 H 3.453678 1.081194 2.699666 4.925886 6.004403 19 H 2.703306 1.079973 4.020634 5.614224 5.937834 11 12 13 14 15 11 H 0.000000 12 H 2.493102 0.000000 13 S 5.866470 4.865042 0.000000 14 O 5.790913 5.199951 1.404996 0.000000 15 O 6.998672 5.675532 1.406241 2.631289 0.000000 16 H 5.937842 5.614221 4.163058 5.061742 4.368304 17 H 6.004377 4.925845 3.554724 4.780758 3.409271 18 H 5.562212 3.719263 3.554504 4.777519 3.405845 19 H 4.766662 2.439373 4.163945 5.055682 4.363016 16 17 18 19 16 H 0.000000 17 H 1.799526 0.000000 18 H 3.721775 2.080823 0.000000 19 H 5.100494 3.721747 1.799518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232711 0.5735809 0.5481212 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7848295661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000373 0.000001 -0.000463 Rot= 1.000000 0.000001 0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131708725510E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.75D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.21D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101593 -0.000003037 -0.000123104 2 6 0.000102115 0.000003468 -0.000124105 3 6 0.000055788 -0.000004598 -0.000059261 4 6 0.000002706 0.000002988 -0.000002878 5 6 0.000002554 -0.000002866 -0.000002597 6 6 0.000055149 0.000004699 -0.000058593 7 6 0.000146271 0.000004161 -0.000174121 8 6 0.000148668 -0.000004089 -0.000176576 9 1 0.000004840 -0.000000494 -0.000005447 10 1 -0.000004801 -0.000000662 0.000002332 11 1 -0.000004811 0.000000672 0.000002356 12 1 0.000004749 0.000000498 -0.000005363 13 16 -0.000291289 0.000014434 0.000504702 14 8 -0.000465898 -0.000008703 0.000233123 15 8 0.000084519 -0.000006484 0.000054821 16 1 0.000012500 -0.000000290 -0.000015425 17 1 0.000016700 0.000000104 -0.000017488 18 1 0.000016442 -0.000000089 -0.000017265 19 1 0.000012204 0.000000288 -0.000015112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504702 RMS 0.000117957 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013671554 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.19100 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.922424 -0.743430 -0.988399 2 6 0 0.923015 0.744505 -0.988249 3 6 0 1.956689 1.416422 -0.181756 4 6 0 2.869461 0.728757 0.530694 5 6 0 2.869089 -0.729548 0.530282 6 6 0 1.955883 -1.416336 -0.182454 7 6 0 0.028706 -1.469355 -1.680861 8 6 0 0.030193 1.471275 -1.680985 9 1 0 1.946642 2.506547 -0.192666 10 1 0 3.632348 1.228210 1.126360 11 1 0 3.631776 -1.229733 1.125590 12 1 0 1.945244 -2.506455 -0.193950 13 16 0 -2.100772 0.002741 0.852990 14 8 0 -1.933545 -0.004816 2.248034 15 8 0 -3.147550 -0.002577 -0.086058 16 1 0 0.022518 2.551145 -1.691632 17 1 0 -0.750433 1.041516 -2.293277 18 1 0 -0.751912 -1.038892 -2.292678 19 1 0 0.020159 -2.549227 -1.691700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526923 1.473223 0.000000 4 C 2.875053 2.469026 1.346707 0.000000 5 C 2.469027 2.875061 2.438168 1.458305 0.000000 6 C 1.473223 2.526927 2.832759 2.438161 1.346706 7 C 1.343578 2.486097 3.780496 4.218123 3.674813 8 C 2.486096 1.343581 2.441738 3.674820 4.218135 9 H 3.499223 2.187591 1.090225 2.129643 3.441783 10 H 3.962734 3.470739 2.134110 1.089160 2.184190 11 H 3.470739 3.962742 3.393701 2.184195 1.089159 12 H 2.187594 3.499229 3.922913 3.441784 2.129648 13 S 3.617623 3.617135 4.419524 5.033308 5.033877 14 O 4.379111 4.381204 4.801845 5.153276 5.151816 15 O 4.234120 4.235750 5.298677 6.092590 6.091659 16 H 3.486917 2.137659 2.703393 4.045356 4.878813 17 H 2.772578 2.142834 3.453634 4.601767 4.920376 18 H 2.142859 2.772620 4.221502 4.920402 4.601788 19 H 2.137666 3.486927 4.664381 4.878804 4.045348 6 7 8 9 10 6 C 0.000000 7 C 2.441731 0.000000 8 C 3.780500 2.940631 0.000000 9 H 3.922907 4.658433 2.638116 0.000000 10 H 3.393693 5.305053 4.573379 2.493107 0.000000 11 H 2.134108 4.573369 5.305065 4.305492 2.457943 12 H 1.090231 2.638106 4.658437 5.013002 4.305491 13 S 4.420676 3.622450 3.621966 4.872782 5.869001 14 O 4.798679 4.629419 4.633822 5.226835 5.810135 15 O 5.296512 3.844923 3.848907 5.679600 6.996558 16 H 4.664378 4.020519 1.079950 2.439495 4.766771 17 H 4.221464 2.699367 1.081190 3.719286 5.562153 18 H 3.453645 1.081195 2.699407 4.925686 6.004275 19 H 2.703385 1.079960 4.020529 5.614204 5.937879 11 12 13 14 15 11 H 0.000000 12 H 2.493109 0.000000 13 S 5.869874 4.874669 0.000000 14 O 5.808021 5.221733 1.405052 0.000000 15 O 6.995232 5.676055 1.406266 2.630932 0.000000 16 H 5.937888 5.614200 4.180649 5.087247 4.375923 17 H 6.004247 4.925641 3.577914 4.808126 3.421713 18 H 5.562167 3.719281 3.577660 4.804544 3.417924 19 H 4.766756 2.439475 4.181666 5.080600 4.370113 16 17 18 19 16 H 0.000000 17 H 1.799559 0.000000 18 H 3.721474 2.080408 0.000000 19 H 5.100372 3.721443 1.799550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174043 0.5715527 0.5453954 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5402730623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000372 0.000001 -0.000459 Rot= 1.000000 0.000001 0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132206061070E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.77D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.55D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094571 -0.000002813 -0.000113794 2 6 0.000095127 0.000003271 -0.000114875 3 6 0.000053171 -0.000004280 -0.000056350 4 6 0.000004770 0.000002797 -0.000005628 5 6 0.000004610 -0.000002662 -0.000005319 6 6 0.000052483 0.000004381 -0.000055629 7 6 0.000135019 0.000003821 -0.000159553 8 6 0.000137585 -0.000003775 -0.000162166 9 1 0.000004609 -0.000000463 -0.000005163 10 1 -0.000004196 -0.000000613 0.000001798 11 1 -0.000004209 0.000000624 0.000001824 12 1 0.000004511 0.000000465 -0.000005073 13 16 -0.000275928 0.000015247 0.000477011 14 8 -0.000446337 -0.000009206 0.000211571 15 8 0.000090816 -0.000006804 0.000051104 16 1 0.000011572 -0.000000271 -0.000014168 17 1 0.000015424 0.000000116 -0.000015997 18 1 0.000015145 -0.000000097 -0.000015761 19 1 0.000011254 0.000000263 -0.000013833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477011 RMS 0.000111272 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015189607 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43529 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927578 -0.743411 -0.994543 2 6 0 0.928214 0.744498 -0.994447 3 6 0 1.959519 1.416417 -0.184921 4 6 0 2.869998 0.728758 0.530465 5 6 0 2.869613 -0.729545 0.530069 6 6 0 1.958674 -1.416322 -0.185576 7 6 0 0.035868 -1.469304 -1.689606 8 6 0 0.037492 1.471240 -1.689894 9 1 0 1.949663 2.506538 -0.196074 10 1 0 3.631076 1.228204 1.128438 11 1 0 3.630489 -1.229726 1.127681 12 1 0 1.948202 -2.506439 -0.197289 13 16 0 -2.106004 0.003082 0.862339 14 8 0 -1.951576 -0.005228 2.258910 15 8 0 -3.144930 -0.002879 -0.085423 16 1 0 0.029885 2.551094 -1.700763 17 1 0 -0.741568 1.041324 -2.304070 18 1 0 -0.743206 -1.038686 -2.303282 19 1 0 0.027322 -2.549161 -1.700587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526905 1.473227 0.000000 4 C 2.875053 2.469034 1.346709 0.000000 5 C 2.469035 2.875062 2.438162 1.458303 0.000000 6 C 1.473227 2.526909 2.832740 2.438154 1.346707 7 C 1.343570 2.486051 3.780462 4.218114 3.674821 8 C 2.486050 1.343572 2.441749 3.674828 4.218127 9 H 3.499197 2.187588 1.090223 2.129642 3.441777 10 H 3.962728 3.470745 2.134113 1.089154 2.184182 11 H 3.470745 3.962736 3.393691 2.184187 1.089153 12 H 2.187591 3.499204 3.922891 3.441777 2.129647 13 S 3.634265 3.633707 4.429757 5.039578 5.040229 14 O 4.406745 4.409037 4.825976 5.174344 5.172755 15 O 4.237948 4.239740 5.299028 6.090482 6.089466 16 H 3.486884 2.137677 2.703470 4.045432 4.878858 17 H 2.772397 2.142753 3.453601 4.601706 4.920259 18 H 2.142779 2.772443 4.221339 4.920287 4.601729 19 H 2.137684 3.486895 4.664380 4.878848 4.045423 6 7 8 9 10 6 C 0.000000 7 C 2.441740 0.000000 8 C 3.780467 2.940544 0.000000 9 H 3.922885 4.658387 2.638132 0.000000 10 H 3.393682 5.305038 4.573391 2.493114 0.000000 11 H 2.134110 4.573380 5.305052 4.305482 2.457930 12 H 1.090229 2.638120 4.658391 5.012977 4.305481 13 S 4.431077 3.642521 3.641971 4.882209 5.872462 14 O 4.822525 4.656633 4.661480 5.249341 5.827978 15 O 5.296662 3.852439 3.856833 5.680166 6.993087 16 H 4.664376 4.020418 1.079936 2.439594 4.766863 17 H 4.221298 2.699116 1.081191 3.719304 5.562108 18 H 3.453614 1.081197 2.699159 4.925493 6.004151 19 H 2.703462 1.079947 4.020428 5.614183 5.937921 11 12 13 14 15 11 H 0.000000 12 H 2.493116 0.000000 13 S 5.873464 4.884372 0.000000 14 O 5.825678 5.243781 1.405108 0.000000 15 O 6.991643 5.676295 1.406291 2.630588 0.000000 16 H 5.937932 5.614179 4.198080 5.112727 4.383098 17 H 6.004121 4.925445 3.600802 4.835305 3.433497 18 H 5.562123 3.719299 3.600507 4.831333 3.429296 19 H 4.766846 2.439572 4.199239 5.105413 4.376698 16 17 18 19 16 H 0.000000 17 H 1.799590 0.000000 18 H 3.721185 2.080011 0.000000 19 H 5.100256 3.721152 1.799581 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117703 0.5695037 0.5426922 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2994808391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000370 0.000001 -0.000453 Rot= 1.000000 0.000001 0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132672631752E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.79D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.70D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087687 -0.000002575 -0.000104675 2 6 0.000088275 0.000003052 -0.000105831 3 6 0.000050614 -0.000003937 -0.000053480 4 6 0.000006873 0.000002587 -0.000008221 5 6 0.000006700 -0.000002435 -0.000007881 6 6 0.000049874 0.000004041 -0.000052704 7 6 0.000123921 0.000003474 -0.000145330 8 6 0.000126680 -0.000003448 -0.000148124 9 1 0.000004383 -0.000000427 -0.000004882 10 1 -0.000003585 -0.000000561 0.000001296 11 1 -0.000003599 0.000000574 0.000001325 12 1 0.000004277 0.000000430 -0.000004784 13 16 -0.000261166 0.000016110 0.000449716 14 8 -0.000426864 -0.000009747 0.000190051 15 8 0.000096938 -0.000007142 0.000047906 16 1 0.000010661 -0.000000248 -0.000012945 17 1 0.000014154 0.000000120 -0.000014552 18 1 0.000013855 -0.000000105 -0.000014299 19 1 0.000010320 0.000000240 -0.000012588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449716 RMS 0.000104751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.016984922 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67958 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932672 -0.743391 -1.000569 2 6 0 0.933360 0.744492 -1.000534 3 6 0 1.962400 1.416412 -0.188125 4 6 0 2.870682 0.728760 0.530056 5 6 0 2.870282 -0.729541 0.529677 6 6 0 1.961511 -1.416308 -0.188730 7 6 0 0.042875 -1.469255 -1.698092 8 6 0 0.044655 1.471207 -1.698568 9 1 0 1.952733 2.506530 -0.199516 10 1 0 3.630031 1.228198 1.130217 11 1 0 3.629428 -1.229718 1.129477 12 1 0 1.951200 -2.506422 -0.200652 13 16 0 -2.111224 0.003468 0.871702 14 8 0 -1.969964 -0.005697 2.269716 15 8 0 -3.141950 -0.003217 -0.085002 16 1 0 0.037119 2.551045 -1.709655 17 1 0 -0.732913 1.041141 -2.314532 18 1 0 -0.734733 -1.038488 -2.313527 19 1 0 0.034320 -2.549099 -1.709199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526886 1.473230 0.000000 4 C 2.875052 2.469043 1.346710 0.000000 5 C 2.469044 2.875063 2.438156 1.458301 0.000000 6 C 1.473231 2.526890 2.832721 2.438148 1.346709 7 C 1.343561 2.486006 3.780430 4.218105 3.674829 8 C 2.486005 1.343564 2.441759 3.674837 4.218120 9 H 3.499171 2.187586 1.090220 2.129642 3.441770 10 H 3.962721 3.470750 2.134115 1.089147 2.184172 11 H 3.470750 3.962731 3.393680 2.184179 1.089146 12 H 2.187589 3.499178 3.922870 3.441770 2.129647 13 S 3.650822 3.650188 4.440051 5.046004 5.046750 14 O 4.434440 4.436959 4.850450 5.195931 5.194196 15 O 4.241305 4.243279 5.299091 6.088172 6.087061 16 H 3.486851 2.137694 2.703544 4.045505 4.878901 17 H 2.772224 2.142675 3.453569 4.601648 4.920148 18 H 2.142704 2.772274 4.221184 4.920178 4.601673 19 H 2.137702 3.486863 4.664379 4.878890 4.045495 6 7 8 9 10 6 C 0.000000 7 C 2.441749 0.000000 8 C 3.780435 2.940463 0.000000 9 H 3.922863 4.658343 2.638146 0.000000 10 H 3.393670 5.305024 4.573402 2.493121 0.000000 11 H 2.134112 4.573389 5.305039 4.305471 2.457916 12 H 1.090228 2.638133 4.658347 5.012953 4.305470 13 S 4.441559 3.662362 3.661743 4.891684 5.876121 14 O 4.846677 4.683698 4.689052 5.272186 5.846443 15 O 5.296498 3.859331 3.864191 5.680470 6.989482 16 H 4.664375 4.020321 1.079922 2.439688 4.766950 17 H 4.221138 2.698876 1.081193 3.719321 5.562065 18 H 3.453583 1.081200 2.698924 4.925309 6.004032 19 H 2.703535 1.079934 4.020333 5.614163 5.937961 11 12 13 14 15 11 H 0.000000 12 H 2.493124 0.000000 13 S 5.877268 4.894158 0.000000 14 O 5.843934 5.266106 1.405162 0.000000 15 O 6.987905 5.676230 1.406316 2.630257 0.000000 16 H 5.937974 5.614158 4.215321 5.138162 4.389787 17 H 6.004000 4.925257 3.623341 4.862252 3.444553 18 H 5.562081 3.719315 3.622994 4.857836 3.439884 19 H 4.766932 2.439664 4.216634 5.130089 4.382718 16 17 18 19 16 H 0.000000 17 H 1.799621 0.000000 18 H 3.720910 2.079630 0.000000 19 H 5.100145 3.720873 1.799611 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063807 0.5674336 0.5400130 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0626907946 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000368 0.000001 -0.000447 Rot= 1.000000 0.000001 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133109210864E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.81D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080949 -0.000002316 -0.000095762 2 6 0.000081584 0.000002820 -0.000097012 3 6 0.000048137 -0.000003575 -0.000050657 4 6 0.000009003 0.000002367 -0.000010654 5 6 0.000008817 -0.000002201 -0.000010285 6 6 0.000047338 0.000003682 -0.000049814 7 6 0.000113032 0.000003117 -0.000131504 8 6 0.000115998 -0.000003112 -0.000134492 9 1 0.000004166 -0.000000390 -0.000004609 10 1 -0.000002968 -0.000000505 0.000000828 11 1 -0.000002982 0.000000520 0.000000859 12 1 0.000004053 0.000000392 -0.000004504 13 16 -0.000247089 0.000017029 0.000422896 14 8 -0.000407543 -0.000010332 0.000168592 15 8 0.000102857 -0.000007500 0.000045294 16 1 0.000009772 -0.000000224 -0.000011759 17 1 0.000012896 0.000000119 -0.000013156 18 1 0.000012575 -0.000000106 -0.000012886 19 1 0.000009404 0.000000215 -0.000011376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422896 RMS 0.000098423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019116497 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92386 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937698 -0.743371 -1.006461 2 6 0 0.938445 0.744486 -1.006496 3 6 0 1.965339 1.416408 -0.191372 4 6 0 2.871533 0.728762 0.529452 5 6 0 2.871115 -0.729537 0.529093 6 6 0 1.964398 -1.416293 -0.191919 7 6 0 0.049702 -1.469208 -1.706289 8 6 0 0.051663 1.471177 -1.706982 9 1 0 1.955859 2.506523 -0.202996 10 1 0 3.629245 1.228193 1.131672 11 1 0 3.628623 -1.229710 1.130951 12 1 0 1.954243 -2.506405 -0.204040 13 16 0 -2.116432 0.003907 0.881075 14 8 0 -1.988730 -0.006232 2.280439 15 8 0 -3.138585 -0.003600 -0.084814 16 1 0 0.044200 2.551001 -1.718284 17 1 0 -0.724495 1.040967 -2.324625 18 1 0 -0.726525 -1.038298 -2.323371 19 1 0 0.041132 -2.549038 -1.717505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526868 1.473234 0.000000 4 C 2.875052 2.469051 1.346711 0.000000 5 C 2.469052 2.875064 2.438151 1.458299 0.000000 6 C 1.473234 2.526872 2.832701 2.438141 1.346710 7 C 1.343553 2.485964 3.780399 4.218097 3.674835 8 C 2.485963 1.343556 2.441768 3.674845 4.218114 9 H 3.499145 2.187582 1.090218 2.129641 3.441762 10 H 3.962714 3.470755 2.134117 1.089141 2.184163 11 H 3.470754 3.962725 3.393669 2.184170 1.089139 12 H 2.187586 3.499153 3.922849 3.441763 2.129647 13 S 3.667277 3.666559 4.450411 5.052609 5.053460 14 O 4.462181 4.464960 4.875286 5.218078 5.216175 15 O 4.244145 4.246328 5.298850 6.085655 6.084436 16 H 3.486820 2.137712 2.703615 4.045575 4.878942 17 H 2.772057 2.142600 3.453539 4.601592 4.920041 18 H 2.142632 2.772112 4.221035 4.920073 4.601619 19 H 2.137720 3.486833 4.664377 4.878930 4.045564 6 7 8 9 10 6 C 0.000000 7 C 2.441757 0.000000 8 C 3.780405 2.940386 0.000000 9 H 3.922841 4.658300 2.638158 0.000000 10 H 3.393658 5.305009 4.573411 2.493128 0.000000 11 H 2.134114 4.573398 5.305026 4.305460 2.457903 12 H 1.090226 2.638144 4.658305 5.012928 4.305459 13 S 4.452130 3.681937 3.681243 4.901209 5.880007 14 O 4.871145 4.710574 4.716510 5.295391 5.865588 15 O 5.296000 3.865536 3.870927 5.680496 6.985748 16 H 4.664373 4.020231 1.079908 2.439778 4.767034 17 H 4.220985 2.698648 1.081197 3.719337 5.562023 18 H 3.453554 1.081204 2.698700 4.925132 6.003918 19 H 2.703605 1.079922 4.020243 5.614144 5.938000 11 12 13 14 15 11 H 0.000000 12 H 2.493131 0.000000 13 S 5.881319 4.904032 0.000000 14 O 5.862839 5.288718 1.405216 0.000000 15 O 6.984020 5.675838 1.406340 2.629941 0.000000 16 H 5.938013 5.614138 4.232338 5.163529 4.395945 17 H 6.003884 4.925075 3.645476 4.888919 3.454809 18 H 5.562041 3.719330 3.645066 4.883993 3.449605 19 H 4.767014 2.439751 4.233820 5.154587 4.388113 16 17 18 19 16 H 0.000000 17 H 1.799652 0.000000 18 H 3.720647 2.079266 0.000000 19 H 5.100040 3.720607 1.799641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012492 0.5653418 0.5373594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8301757662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000366 0.000001 -0.000439 Rot= 1.000000 0.000001 0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133516688974E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.84D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074407 -0.000002037 -0.000087095 2 6 0.000075079 0.000002569 -0.000088444 3 6 0.000045755 -0.000003190 -0.000047895 4 6 0.000011157 0.000002134 -0.000012926 5 6 0.000010958 -0.000001948 -0.000012522 6 6 0.000044883 0.000003300 -0.000046983 7 6 0.000102380 0.000002751 -0.000118105 8 6 0.000105579 -0.000002765 -0.000121310 9 1 0.000003958 -0.000000350 -0.000004340 10 1 -0.000002348 -0.000000447 0.000000395 11 1 -0.000002363 0.000000464 0.000000429 12 1 0.000003835 0.000000353 -0.000004226 13 16 -0.000233790 0.000018022 0.000396636 14 8 -0.000388426 -0.000010973 0.000147214 15 8 0.000108553 -0.000007882 0.000043326 16 1 0.000008906 -0.000000201 -0.000010613 17 1 0.000011657 0.000000115 -0.000011815 18 1 0.000011310 -0.000000103 -0.000011524 19 1 0.000008510 0.000000189 -0.000010201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396636 RMS 0.000092318 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021651295 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16815 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942644 -0.743350 -1.012200 2 6 0 0.943460 0.744481 -1.012317 3 6 0 1.968345 1.416404 -0.194663 4 6 0 2.872574 0.728765 0.528633 5 6 0 2.872135 -0.729532 0.528298 6 6 0 1.967345 -1.416278 -0.195141 7 6 0 0.056326 -1.469163 -1.714162 8 6 0 0.058494 1.471151 -1.715104 9 1 0 1.959049 2.506516 -0.206515 10 1 0 3.628754 1.228188 1.132769 11 1 0 3.628110 -1.229701 1.132071 12 1 0 1.957335 -2.506387 -0.207451 13 16 0 -2.121629 0.004408 0.890448 14 8 0 -2.007895 -0.006844 2.291060 15 8 0 -3.134807 -0.004034 -0.084876 16 1 0 0.051110 2.550960 -1.726621 17 1 0 -0.716351 1.040801 -2.334304 18 1 0 -0.718622 -1.038116 -2.332763 19 1 0 0.047730 -2.548980 -1.725470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526849 1.473237 0.000000 4 C 2.875051 2.469059 1.346713 0.000000 5 C 2.469061 2.875064 2.438145 1.458296 0.000000 6 C 1.473237 2.526855 2.832682 2.438134 1.346711 7 C 1.343546 2.485923 3.780369 4.218088 3.674842 8 C 2.485922 1.343549 2.441776 3.674852 4.218108 9 H 3.499119 2.187579 1.090216 2.129641 3.441755 10 H 3.962707 3.470760 2.134118 1.089134 2.184153 11 H 3.470759 3.962719 3.393658 2.184161 1.089133 12 H 2.187583 3.499128 3.922827 3.441756 2.129648 13 S 3.683609 3.682797 4.460839 5.059414 5.060385 14 O 4.489950 4.493027 4.900504 5.240826 5.238731 15 O 4.246425 4.248845 5.298288 6.082929 6.081586 16 H 3.486790 2.137729 2.703683 4.045643 4.878982 17 H 2.771897 2.142528 3.453510 4.601539 4.919939 18 H 2.142564 2.771957 4.220892 4.919974 4.601568 19 H 2.137738 3.486805 4.664376 4.878969 4.045631 6 7 8 9 10 6 C 0.000000 7 C 2.441764 0.000000 8 C 3.780376 2.940315 0.000000 9 H 3.922819 4.658259 2.638168 0.000000 10 H 3.393646 5.304994 4.573420 2.493134 0.000000 11 H 2.134115 4.573405 5.305013 4.305449 2.457889 12 H 1.090224 2.638152 4.658264 5.012903 4.305448 13 S 4.462797 3.701201 3.700429 4.910784 5.884154 14 O 4.895941 4.737213 4.743816 5.318976 5.885471 15 O 5.295144 3.870983 3.876983 5.680231 6.981891 16 H 4.664371 4.020145 1.079895 2.439862 4.767114 17 H 4.220838 2.698430 1.081201 3.719351 5.561983 18 H 3.453527 1.081209 2.698487 4.924963 6.003810 19 H 2.703672 1.079910 4.020159 5.614125 5.938036 11 12 13 14 15 11 H 0.000000 12 H 2.493138 0.000000 13 S 5.885652 4.914002 0.000000 14 O 5.882448 5.311622 1.405268 0.000000 15 O 6.979991 5.675096 1.406364 2.629641 0.000000 16 H 5.938051 5.614118 4.249091 5.188799 4.401522 17 H 6.003772 4.924900 3.667144 4.915247 3.464180 18 H 5.562002 3.719344 3.666657 4.909734 3.458363 19 H 4.767092 2.439834 4.250757 5.178857 4.392817 16 17 18 19 16 H 0.000000 17 H 1.799682 0.000000 18 H 3.720397 2.078918 0.000000 19 H 5.099941 3.720353 1.799670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963916 0.5632281 0.5347331 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6022511258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\cheletropic\Exo\irc\irc.chk" B after Tr= 0.000364 0.000001 -0.000431 Rot= 1.000000 0.000002 0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133896068537E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.86D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068070 -0.000001737 -0.000078693 2 6 0.000068802 0.000002304 -0.000080153 3 6 0.000043470 -0.000002786 -0.000045210 4 6 0.000013328 0.000001886 -0.000015034 5 6 0.000013112 -0.000001684 -0.000014593 6 6 0.000042529 0.000002902 -0.000044220 7 6 0.000092010 0.000002380 -0.000105161 8 6 0.000095457 -0.000002411 -0.000108617 9 1 0.000003760 -0.000000309 -0.000004079 10 1 -0.000001727 -0.000000386 -0.000000004 11 1 -0.000001744 0.000000405 0.000000034 12 1 0.000003626 0.000000311 -0.000003955 13 16 -0.000221334 0.000019092 0.000371001 14 8 -0.000369575 -0.000011671 0.000125947 15 8 0.000114002 -0.000008295 0.000042061 16 1 0.000008069 -0.000000177 -0.000009512 17 1 0.000010439 0.000000107 -0.000010528 18 1 0.000010065 -0.000000094 -0.000010216 19 1 0.000007641 0.000000162 -0.000009067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371001 RMS 0.000086466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024665685 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.41243 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41243 2 -0.01735 -14.16815 3 -0.01731 -13.92386 4 -0.01727 -13.67958 5 -0.01722 -13.43529 6 -0.01717 -13.19100 7 -0.01712 -12.94671 8 -0.01706 -12.70242 9 -0.01700 -12.45812 10 -0.01694 -12.21383 11 -0.01688 -11.96953 12 -0.01681 -11.72524 13 -0.01673 -11.48094 14 -0.01666 -11.23665 15 -0.01658 -10.99235 16 -0.01650 -10.74805 17 -0.01641 -10.50376 18 -0.01632 -10.25946 19 -0.01623 -10.01516 20 -0.01614 -9.77086 21 -0.01604 -9.52657 22 -0.01593 -9.28227 23 -0.01583 -9.03797 24 -0.01572 -8.79368 25 -0.01560 -8.54938 26 -0.01549 -8.30508 27 -0.01536 -8.06079 28 -0.01523 -7.81649 29 -0.01510 -7.57220 30 -0.01495 -7.32790 31 -0.01480 -7.08361 32 -0.01464 -6.83931 33 -0.01447 -6.59502 34 -0.01429 -6.35072 35 -0.01409 -6.10643 36 -0.01388 -5.86213 37 -0.01366 -5.61784 38 -0.01341 -5.37354 39 -0.01315 -5.12925 40 -0.01286 -4.88497 41 -0.01255 -4.64070 42 -0.01221 -4.39643 43 -0.01184 -4.15217 44 -0.01143 -3.90792 45 -0.01098 -3.66368 46 -0.01049 -3.41945 47 -0.00995 -3.17521 48 -0.00935 -2.93098 49 -0.00869 -2.68675 50 -0.00797 -2.44251 51 -0.00719 -2.19827 52 -0.00634 -1.95402 53 -0.00543 -1.70976 54 -0.00448 -1.46550 55 -0.00351 -1.22123 56 -0.00254 -0.97697 57 -0.00162 -0.73271 58 -0.00082 -0.48846 59 -0.00024 -0.24424 60 0.00000 0.00000 61 -0.00030 0.24425 62 -0.00136 0.48846 63 -0.00339 0.73272 64 -0.00646 0.97698 65 -0.01050 1.22126 66 -0.01534 1.46552 67 -0.02075 1.70979 68 -0.02652 1.95405 69 -0.03249 2.19832 70 -0.03851 2.44258 71 -0.04445 2.68685 72 -0.05021 2.93111 73 -0.05569 3.17537 74 -0.06080 3.41962 75 -0.06547 3.66385 76 -0.06962 3.90805 77 -0.07324 4.15218 78 -0.07629 4.39619 79 -0.07883 4.64005 80 -0.08092 4.88382 81 -0.08267 5.12765 82 -0.08414 5.37161 83 -0.08540 5.61566 84 -0.08647 5.85969 85 -0.08740 6.10366 86 -0.08822 6.34760 87 -0.08895 6.59157 88 -0.08962 6.83561 89 -0.09026 7.07974 90 -0.09086 7.32394 91 -0.09145 7.56818 92 -0.09202 7.81245 93 -0.09257 8.05673 94 -0.09310 8.30102 95 -0.09362 8.54531 96 -0.09413 8.78961 97 -0.09462 9.03390 98 -0.09509 9.27820 99 -0.09556 9.52249 100 -0.09601 9.76679 101 -0.09645 10.01108 102 -0.09687 10.25538 103 -0.09728 10.49967 104 -0.09768 10.74397 105 -0.09807 10.98827 106 -0.09844 11.23256 107 -0.09881 11.47686 108 -0.09916 11.72115 109 -0.09950 11.96545 110 -0.09983 12.20975 111 -0.10014 12.45404 112 -0.10045 12.69834 113 -0.10074 12.94264 114 -0.10103 13.18693 115 -0.10130 13.43123 116 -0.10157 13.67553 117 -0.10182 13.91982 118 -0.10206 14.16412 119 -0.10230 14.40841 120 -0.10252 14.65271 121 -0.10274 14.89701 122 -0.10295 15.14130 123 -0.10314 15.38560 124 -0.10333 15.62990 125 -0.10351 15.87419 126 -0.10368 16.11849 127 -0.10385 16.36278 128 -0.10400 16.60708 129 -0.10415 16.85138 130 -0.10429 17.09567 131 -0.10442 17.33997 132 -0.10455 17.58426 133 -0.10467 17.82856 134 -0.10478 18.07286 135 -0.10488 18.31715 136 -0.10498 18.56145 137 -0.10507 18.80575 138 -0.10515 19.05004 139 -0.10523 19.29434 140 -0.10529 19.53864 141 -0.10536 19.78294 142 -0.10541 20.02723 143 -0.10546 20.27153 144 -0.10551 20.51583 145 -0.10555 20.76013 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942644 -0.743350 -1.012200 2 6 0 0.943460 0.744481 -1.012317 3 6 0 1.968345 1.416404 -0.194663 4 6 0 2.872574 0.728765 0.528633 5 6 0 2.872135 -0.729532 0.528298 6 6 0 1.967345 -1.416278 -0.195141 7 6 0 0.056326 -1.469163 -1.714162 8 6 0 0.058494 1.471151 -1.715104 9 1 0 1.959049 2.506516 -0.206515 10 1 0 3.628754 1.228188 1.132769 11 1 0 3.628110 -1.229701 1.132071 12 1 0 1.957335 -2.506387 -0.207451 13 16 0 -2.121629 0.004408 0.890448 14 8 0 -2.007895 -0.006844 2.291060 15 8 0 -3.134807 -0.004034 -0.084876 16 1 0 0.051110 2.550960 -1.726621 17 1 0 -0.716351 1.040801 -2.334304 18 1 0 -0.718622 -1.038116 -2.332763 19 1 0 0.047730 -2.548980 -1.725470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526849 1.473237 0.000000 4 C 2.875051 2.469059 1.346713 0.000000 5 C 2.469061 2.875064 2.438145 1.458296 0.000000 6 C 1.473237 2.526855 2.832682 2.438134 1.346711 7 C 1.343546 2.485923 3.780369 4.218088 3.674842 8 C 2.485922 1.343549 2.441776 3.674852 4.218108 9 H 3.499119 2.187579 1.090216 2.129641 3.441755 10 H 3.962707 3.470760 2.134118 1.089134 2.184153 11 H 3.470759 3.962719 3.393658 2.184161 1.089133 12 H 2.187583 3.499128 3.922827 3.441756 2.129648 13 S 3.683609 3.682797 4.460839 5.059414 5.060385 14 O 4.489950 4.493027 4.900504 5.240826 5.238731 15 O 4.246425 4.248845 5.298288 6.082929 6.081586 16 H 3.486790 2.137729 2.703683 4.045643 4.878982 17 H 2.771897 2.142528 3.453510 4.601539 4.919939 18 H 2.142564 2.771957 4.220892 4.919974 4.601568 19 H 2.137738 3.486805 4.664376 4.878969 4.045631 6 7 8 9 10 6 C 0.000000 7 C 2.441764 0.000000 8 C 3.780376 2.940315 0.000000 9 H 3.922819 4.658259 2.638168 0.000000 10 H 3.393646 5.304994 4.573420 2.493134 0.000000 11 H 2.134115 4.573405 5.305013 4.305449 2.457889 12 H 1.090224 2.638152 4.658264 5.012903 4.305448 13 S 4.462797 3.701201 3.700429 4.910784 5.884154 14 O 4.895941 4.737213 4.743816 5.318976 5.885471 15 O 5.295144 3.870983 3.876983 5.680231 6.981891 16 H 4.664371 4.020145 1.079895 2.439862 4.767114 17 H 4.220838 2.698430 1.081201 3.719351 5.561983 18 H 3.453527 1.081209 2.698487 4.924963 6.003810 19 H 2.703672 1.079910 4.020159 5.614125 5.938036 11 12 13 14 15 11 H 0.000000 12 H 2.493138 0.000000 13 S 5.885652 4.914002 0.000000 14 O 5.882448 5.311622 1.405268 0.000000 15 O 6.979991 5.675096 1.406364 2.629641 0.000000 16 H 5.938051 5.614118 4.249091 5.188799 4.401522 17 H 6.003772 4.924900 3.667144 4.915247 3.464180 18 H 5.562002 3.719344 3.666657 4.909734 3.458363 19 H 4.767092 2.439834 4.250757 5.178857 4.392817 16 17 18 19 16 H 0.000000 17 H 1.799682 0.000000 18 H 3.720397 2.078918 0.000000 19 H 5.099941 3.720353 1.799670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963916 0.5632281 0.5347331 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946498 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946216 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174458 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132931 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133132 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174198 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368958 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369197 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847577 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851657 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851627 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847554 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.856725 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.567730 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.576387 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841594 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.836017 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835993 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841549 Mulliken charges: 1 1 C 0.053502 2 C 0.053784 3 C -0.174458 4 C -0.132931 5 C -0.133132 6 C -0.174198 7 C -0.368958 8 C -0.369197 9 H 0.152423 10 H 0.148343 11 H 0.148373 12 H 0.152446 13 S 1.143275 14 O -0.567730 15 O -0.576387 16 H 0.158406 17 H 0.163983 18 H 0.164007 19 H 0.158451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053502 2 C 0.053784 3 C -0.022035 4 C 0.015412 5 C 0.015241 6 C -0.021753 7 C -0.046500 8 C -0.046809 13 S 1.143275 14 O -0.567730 15 O -0.576387 APT charges: 1 1 C 0.053502 2 C 0.053784 3 C -0.174458 4 C -0.132931 5 C -0.133132 6 C -0.174198 7 C -0.368958 8 C -0.369197 9 H 0.152423 10 H 0.148343 11 H 0.148373 12 H 0.152446 13 S 1.143275 14 O -0.567730 15 O -0.576387 16 H 0.158406 17 H 0.163983 18 H 0.164007 19 H 0.158451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053502 2 C 0.053784 3 C -0.022035 4 C 0.015412 5 C 0.015241 6 C -0.021753 7 C -0.046500 8 C -0.046809 13 S 1.143275 14 O -0.567730 15 O -0.576387 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4961 Y= 0.0426 Z= -0.6503 Tot= 2.5798 N-N= 3.206022511258D+02 E-N=-5.697972403302D+02 KE=-3.403487029283D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.163 0.051 70.632 51.868 -0.097 77.915 This type of calculation cannot be archived. ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 16 minutes 43.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:48:08 2017.